Method, system and equipment for judging electrostatic sensitivity of energetic material and medium

Abstract

The invention provides a method, a system, equipment and a medium for judging the electrostatic sensitivity of an energetic material, and relates to the technical field of material scientificity, and the method comprises the following steps: providing related hypothesis theories influencing the electrostatic sensitivity value of the energetic material in each step and physical quantities contained in the related hypothesis theories; carrying out geometric structure optimization on the energetic material by using computational physical software based on the first principle, and analyzing physical quantities and related properties corresponding to the physical quantities in the related hypothesis theory by using the computational physical software based on the first principle; the maximum phonon cut-off frequency and the electrical dielectric constant of the material are obtained, and the minimum thermal conductivity, the oxygen balance and the specific heat capacity at constant volume of the material are obtained; and combining the first energetic material electrostatic sensitivity formula, the second energetic material electrostatic sensitivity formula and the third energetic material electrostatic sensitivity formula to predict and judge the electrostatic initiation difficulty degree of the energetic material. According to the method, the electrostatic sensitivity values of other energetic materials are predicted by utilizing a formula, the electrostatic sensitivity values of other energetic materials are quickly obtained, and the antistatic energetic material is designed.

Description

Technical Field

[0001] The present invention relates to the field of material science and technology, and in particular to a method, system, device and medium for determining the electrostatic sensitivity of energetic materials. Background Art

[0002] Energetic materials refer to compounds or mixtures that can undergo independent redox reactions and release a large amount of energy under certain external energy stimulation. Due to their high performance, these materials are widely used in military and civilian fields. However, it is often difficult to balance the high energy and safety of materials. Every year, there are many accidents causing casualties due to accidental explosions of energetic materials under external stimulation. Therefore, evaluating the sensitivity of energetic materials to external stimulation (such as impact, friction, static electricity and shock) is one of the most important characteristics for evaluating their safety. Among these accidents, about 20% are caused by electrostatic discharge. Therefore, it is necessary to study the electrostatic sensitivity of energetic materials.

[0003] The experimental method for testing the electrostatic sensitivity of energetic materials is to use a capacitor charged to a certain voltage to discharge the sample through a resistor of a certain resistance. According to whether the sample ignites or not, the capacitor capacity is adjusted to increase or decrease the electrostatic stimulation energy, and finally the 50% ignition energy E50 is used to represent the electrostatic sensitivity. Due to the large difference in the electrostatic sensitivity measured under different test conditions, in order to better understand the impact of static electricity on the safety performance of energetic materials, in theory, the relationship between the inherent physical properties of the material and the electrostatic sensitivity value is studied, and then the electrostatic sensitivity value is fitted, so as to evaluate the electrostatic performance of the material, which has become an important research direction at present. The specific direction of theoretical research on electrostatic sensitivity is mainly to study the influence of the number, proportion, and related parameters on the electrostatic performance from the level of atoms, groups, and bond lengths, and then fit the electrostatic sensitivity value, or to fit the electrostatic sensitivity through the relationship between electrostatic performance and other physical and chemical properties such as detonation velocity, thermal decomposition temperature, and impact sensitivity, or to fit the electrostatic sensitivity through the physical state of the material such as crystal form, defects, and particle size. However, current research rarely combines the overall situation and predicts the electrostatic sensitivity of materials from the development steps of electrostatic discharge hazards of energetic materials. When measuring electrostatic sensitivity experimentally, the sample to be tested is discharged, part of the electrostatic energy accumulates in the energetic material, and part of the energy is conducted out through the grounded metal, which corresponds to the first step of the development of danger (electrostatic accumulation). The external electric field is continuously applied, and the air in the gap between the grains is first broken down to form conductive particles, which bombard the lattice under the action of the electric field. Under a sufficiently high electric field, the energy gain from the external electric field to the conductive particles exceeds the energy loss of the collision between electrons and phonons, reaching the threshold of high-energy electron ionization of the lattice, resulting in the number and flow rate of the conductive particles being large enough to cause a sudden increase in current, forming a current channel and achieving complete breakdown. This corresponds to the second step of the development of danger (electrical breakdown). The Joule heat generated by the current channel formed by the complete breakdown of the crystal has a heating effect on the surrounding materials, and then causes a thermal decomposition reaction of the energetic material. When the energetic material is heated to the ignition temperature, initiation occurs. This corresponds to the third step of the development of danger (thermal initiation). It can be seen from this that the more difficult each step is to occur, the lower the electrostatic sensitivity of the material. Summary of the invention

[0004] The purpose of the present invention is to provide a method, system, device and medium for determining the electrostatic sensitivity of energetic materials to improve the above-mentioned problems. In order to achieve the above-mentioned purpose, the technical solution adopted by the present invention is as follows:

[0005] In a first aspect, the present application provides a method for determining the electrostatic sensitivity of an energetic material, comprising:

[0006] Step 1: According to the development steps of electrostatic hazard of energetic materials, the related hypothesis theory and the physical quantities involved in each step affecting the electrostatic sensitivity value of energetic materials are proposed, wherein the physical quantities include conductivity, maximum phonon cutoff frequency, dielectric constant, minimum thermal conductivity, oxygen balance and constant volume specific heat capacity;

[0007] Step 2: Based on relevant hypothetical theories and physical quantities, the geometric structure of energetic materials is optimized using computational physics software based on first principles to obtain the ground state crystal structure of the material;

[0008] Step 3: On the crystal structure obtained in step 2, use computational physics software based on first principles to analyze the physical quantities in the relevant hypothetical theory and the relevant properties corresponding to the physical quantities, wherein the relevant properties include the electronic band structure and electronic state density properties, phonon band structure and phonon state density properties, infrared Raman vibration properties, elastic constants, number of atoms per unit volume and theoretical density of the material;

[0009] Step 4: The electronic band gap is obtained through the electronic band structure of step 3, and the conductivity of the material is calculated by combining the elastic constant. The dielectric constant obtained based on the first-principles computational physics software file is combined with infrared Raman vibration to calculate e -σ / ε , through the phonon band structure and infrared Raman vibration simulated in step 3, based on the computational physics software file of first principles, the maximum phonon cutoff frequency, constant volume specific heat capacity and dielectric constant of the material are obtained, and the minimum thermal conductivity of the material is obtained through the elastic constant, number of atoms per unit volume and theoretical density obtained in step 3, and the oxygen balance value of the material is directly obtained through the molecular formula of the energetic material;

[0010] Step 5: Combine the conductivity and dielectric constant with the assumption of the electrostatic accumulation stage to fit the formula for predicting the electrostatic sensitivity of the first energetic material; combine the maximum phonon cutoff frequency and dielectric constant with the assumption of the electrical breakdown stage to fit the formula for predicting the electrostatic sensitivity of the second energetic material; combine the minimum thermal conductivity, oxygen balance, constant volume specific heat and activation energy with the assumption of the thermal induction stage to fit the formula for predicting the electrostatic sensitivity of the third energetic material;

[0011] Step 6: Combine the electrostatic sensitivity formula of the first energetic material, the electrostatic sensitivity formula of the second energetic material, and the electrostatic sensitivity formula of the third energetic material to jointly predict and determine the difficulty of electrostatic induction of the energetic material.

[0012] Preferably, according to the steps of the development of the electrostatic hazard of energetic materials, relevant hypothesis theories and the physical quantities contained therein are proposed, wherein the steps of the development of the electrostatic hazard of energetic materials include three stages, namely, the charge accumulation stage, the electrical breakdown stage and the thermal induction stage; the relevant hypothesis theories include three, namely, as the static electricity accumulation increases, the electrostatic sensitivity value becomes smaller; as the inherent breakdown electric field decreases, the electrostatic sensitivity value becomes smaller; and as the thermal induction tendency increases, the electrostatic sensitivity value becomes smaller.

[0013] Preferably, the geometric structure optimization of the energetic material using computational physics software based on first principles to obtain the ground state crystal structure of the material includes:

[0014] The crystal structure of energetic materials is simulated and calculated using computational physics software based on first principles to obtain simulated lattice constants;

[0015] Compare the lattice constant with the preset lattice constant measured by experiment to determine the error between the two. If the error is less than 3%, the simulation result is considered to be consistent with the experimental data.

[0016] The elastic constants of energetic materials are calculated by computational physics software based on first principles, and the mechanical stability of the materials is determined by analyzing the signs and magnitudes of the elastic constants.

[0017] The phonon band structure of energetic materials is calculated by computational physics software based on first principles, and the dynamic stability of materials is determined by analyzing the phonon band structure;

[0018] When the simulation results are consistent with the experimental data, and the analysis results of the elastic constants and phonon band structure indicate that the material is mechanically and dynamically stable, the correctness of the simulation settings is confirmed and iterative calculations are continued.

[0019] Preferably, the conductivity and dielectric constant are combined with the assumption of the electrostatic accumulation stage to fit the formula for predicting the electrostatic sensitivity of the first energetic material, the maximum phonon cutoff frequency and dielectric constant are combined with the assumption of the electrical breakdown stage to fit the formula for predicting the electrostatic sensitivity of the second energetic material, and the minimum thermal conductivity, oxygen balance, constant volume specific heat and activation energy are combined with the assumption of the thermal induction stage to fit the formula for predicting the electrostatic sensitivity of the third energetic material, which includes:

[0020] Using linear fitting software, the e of energetic materials -σ / ε The value is fitted based on the assumed indication of the electrostatic accumulation stage and the experimental value of the electrostatic sensitivity of the energetic material to obtain the formula for predicting the electrostatic sensitivity of the first energetic material;

[0021] Using linear fitting software, the maximum phonon cutoff frequency ω of the energetic material iscutoff and the dielectric constant ε is fitted with the experimental value of the electrostatic sensitivity of the energetic material according to the assumed indication of the electrical breakdown stage, and a formula for predicting the electrostatic sensitivity of the second energetic material is obtained;

[0022] Using linear fitting software, the minimum thermal conductivity k of the energetic material is min , oxygen balance OB, constant volume specific heat capacity C v and activation energy E a The hypothetical indication of the thermal induction stage is fitted with the experimental value of the electrostatic sensitivity of the energetic material to obtain a formula for predicting the electrostatic sensitivity of the third energetic material.

[0023] In a second aspect, the present application also provides a system for determining the electrostatic sensitivity of an energetic material, comprising:

[0024] Proposal module: used to propose the related assumption theory and the physical quantities involved in each step affecting the electrostatic sensitivity value of energetic materials according to the development steps of electrostatic hazard of energetic materials, including conductivity, maximum phonon cutoff frequency, dielectric constant, minimum thermal conductivity, oxygen balance and constant volume specific heat capacity;

[0025] Optimization module: used to optimize the geometric structure of energetic materials based on relevant hypothetical theories and their physical quantities using computational physics software based on first principles to obtain the ground state crystal structure of the material;

[0026] Analysis module: used to analyze the physical quantities in the relevant hypothetical theory and the relevant properties corresponding to the physical quantities based on the crystal structure obtained in step 2 using computational physics software based on first principles, wherein the relevant properties include the electronic energy band structure and electronic state density properties, phonon energy band structure and phonon state density properties, infrared Raman vibration properties, elastic constants, number of atoms per unit volume and theoretical density of the material;

[0027] Obtaining module: used to obtain the electronic band gap through the electronic band structure in step 3, calculate the conductivity of the material based on the elastic constant, and calculate the dielectric constant e based on the first-principles computational physics software file based on infrared Raman vibration. -σ / ε , through the phonon band structure and infrared Raman vibration simulated in step 3, based on the computational physics software file of first principles, the maximum phonon cutoff frequency, constant volume specific heat capacity and dielectric constant of the material are obtained, and the minimum thermal conductivity of the material is obtained through the elastic constant, number of atoms per unit volume and theoretical density obtained in step 3, and the oxygen balance value of the material is directly obtained through the molecular formula of the energetic material;

[0028] Fitting module: used to fit the electrostatic sensitivity formula of the first energetic material by combining the conductivity and the dielectric constant with the assumption of the electrostatic accumulation stage, fit the electrostatic sensitivity formula of the second energetic material by combining the maximum phonon cutoff frequency and the dielectric constant with the assumption of the electrical breakdown stage, and fit the electrostatic sensitivity formula of the third energetic material by combining the minimum thermal conductivity, oxygen balance, constant volume specific heat and activation energy with the assumption of the thermal induction stage;

[0029] Judgment module: used to combine the first energetic material electrostatic sensitivity formula, the second energetic material electrostatic sensitivity formula and the third energetic material electrostatic sensitivity formula to jointly predict and judge the difficulty of electrostatic induction of energetic materials.

[0030] In a third aspect, the present application also provides a device for determining the electrostatic sensitivity of an energetic material, comprising:

[0031] Memory for storing computer programs;

[0032] A processor is used to implement the steps of the method for determining the electrostatic sensitivity of an energetic material when executing the computer program.

[0033] In a fourth aspect, the present application further provides a readable storage medium having a computer program stored thereon, and when the computer program is executed by a processor, the steps of the above-mentioned method for determining the electrostatic sensitivity of energetic materials are implemented.

[0034] The beneficial effects of the present invention are:

[0035] The present invention proposes relevant hypotheses based on the relationship between the development steps of electrostatic hazard and electrostatic sensitivity, and uses a computational physics software file based on first principles to calculate the physical quantity data required in the hypothesis, and fits these physical quantities with the hypothesis of the electrostatic accumulation stage, the electrical breakdown stage, the thermal induction stage and the experimental data of relevant energetic materials to obtain formulas for predicting the electrostatic sensitivity of energetic materials. Finally, these formulas are used to predict the electrostatic sensitivity values ​​of other energetic materials, so as to quickly obtain the electrostatic sensitivity values ​​of other energetic materials according to the prediction results and design antistatic energetic materials.

[0036] Other features and advantages of the present invention will be described in the following description, and partly become apparent from the description, or be understood by implementing the embodiments of the present invention. The purpose and other advantages of the present invention can be realized and obtained by the structures particularly pointed out in the written description, claims, and drawings. BRIEF DESCRIPTION OF THE DRAWINGS

[0037] In order to more clearly illustrate the technical solutions of the embodiments of the present invention, the drawings required for use in the embodiments are briefly introduced below. It should be understood that the following drawings only show certain embodiments of the present invention and therefore should not be regarded as limiting the scope. For ordinary technicians in this field, other related drawings can be obtained based on these drawings without creative work.

[0038] Figure 1 It is a schematic flow chart of a method for determining the electrostatic sensitivity of an energetic material according to an embodiment of the present invention;

[0039] Figure 2 A schematic diagram of the system structure for determining the electrostatic sensitivity of energetic materials according to an embodiment of the present invention;

[0040] Figure 3 It is a schematic diagram of the structure of the device for judging the electrostatic sensitivity of energetic materials described in an embodiment of the present invention;

[0041] Figure 4 Schematic diagram of the development steps of electrostatic hazard described in the embodiment of the present invention, wherein (1) is a schematic diagram of the charge accumulation stage, (2) is a schematic diagram of the electrical breakdown stage, and (3) is a schematic diagram of the thermal induction stage;

[0042] Figure 5 It is a schematic diagram of the maximum cutoff frequency of phonons described in an embodiment of the present invention;

[0043] Figure 6 It is a schematic diagram of a predicted electrostatic sensitivity formula fitted based on the electric breakdown stage hypothesis in combination with the electrostatic sensitivity experimental value of the energetic material described in the embodiment of the present invention;

[0044] Figure 7 It is a schematic diagram of a predicted electrostatic sensitivity formula fitted based on the thermal induction stage hypothesis in combination with the electrostatic sensitivity experimental value of the energetic material described in the embodiment of the present invention.

[0045] In the figure: 701, proposal module; 702, optimization module; 703, analysis module; 704, acquisition module; 705, fitting module; 706, judgment module; 800, device for judging electrostatic sensitivity of energetic material; 801, processor; 802, memory; 803, multimedia component; 804, I / O interface; 805, communication component. DETAILED DESCRIPTION

[0046] In order to make the purpose, technical solutions and advantages of the embodiments of the present invention clearer, the technical solutions in the embodiments of the present invention will be clearly and completely described below in conjunction with the drawings in the embodiments of the present invention. Obviously, the described embodiments are part of the embodiments of the present invention, rather than all of the embodiments. The components of the embodiments of the present invention generally described and shown in the drawings here can be arranged and designed in various different configurations. Therefore, the following detailed description of the embodiments of the present invention provided in the drawings is not intended to limit the scope of the claimed invention, but merely represents selected embodiments of the present invention. Based on the embodiments in the present invention, all other embodiments obtained by ordinary technicians in this field without making creative work are within the scope of protection of the present invention.

[0047] It should be noted that similar reference numerals and letters represent similar items in the following drawings, so once an item is defined in one drawing, it does not need to be further defined and explained in the subsequent drawings. At the same time, in the description of the present invention, the terms "first", "second", etc. are only used to distinguish the description and cannot be understood as indicating or implying relative importance.

[0048] Embodiment 1:

[0049] This embodiment provides a method for determining the electrostatic sensitivity of an energetic material.

[0050] See also Figure 1 , the figure shows that the method includes step S100, step S200, step S300, step S400, step S500 and step S600.

[0051] S100, step 1, according to the development steps of electrostatic hazard of energetic materials, propose relevant assumption theories and physical quantities involved in each step affecting the electrostatic sensitivity value of energetic materials, where the physical quantities include conductivity, maximum phonon cutoff frequency, dielectric constant, minimum thermal conductivity, oxygen balance and specific heat capacity at constant volume.

[0052] It can be understood that in this step, according to the steps of the development of electrostatic hazard of energetic materials, the relevant hypothesis theory and the physical quantities contained in each step that affect the electrostatic sensitivity value of energetic materials are proposed, wherein the steps of the development of electrostatic hazard of energetic materials include three stages, namely, the charge accumulation stage, the electrical breakdown stage and the thermal induction stage; the relevant hypothesis theory includes three, namely, as the static electricity accumulation increases, the electrostatic sensitivity value becomes smaller; as the inherent breakdown electric field decreases, the electrostatic sensitivity value becomes smaller; and as the thermal induction tendency increases, the electrostatic sensitivity value becomes smaller.

[0053] It should be noted that it is necessary to find the physical quantity that affects the charge accumulation, and then expand the assumption of the static electricity accumulation stage. That is, according to the formula Q t =Q0e -tσ / ε, the charge accumulation after time t and e -σ / ε Where σ is the conductivity of the material, and ε is the dielectric constant of the material. Therefore, the assumption for the expansion of the charge accumulation stage is: under an external electric field, the charge accumulates on the crystal surface, and the amount of charge accumulation is related to e -σ / ε If the material -σ / ε The smaller it is, the less likely it is to explode due to static electricity.

[0054] It is necessary to find the physical quantity that affects the intrinsic breakdown electric field and then expand the hypothesis of the electric breakdown stage. That is, according to the formula The intrinsic breakdown electric field F of the insulator bd It is related to the average energy loss of phonons in electron-phonon scattering, B(E). The larger B(e), the larger F bd The larger the phonon cutoff frequency, the greater the energy loss of the material. B(E) is related to the maximum phonon cutoff frequency of the material. Therefore, the assumption for the expansion of the electrical breakdown stage is: (a) The material with a larger phonon cutoff frequency has a greater average energy loss in each electron-phonon scattering, making it more difficult to break down, and thus less likely to cause explosions caused by static electricity.

[0055] It is understandable that the larger the dielectric constant, the better the insulation of the material. The higher the induction of the high dielectric constant material under the external electric field, the greater the electric field strength will drop significantly in the high dielectric constant medium. Therefore, under the external electric field, the larger the dielectric constant, the more difficult it is for the material to break down, and it is less likely to cause explosion caused by static electricity.

[0056] It is necessary to find the physical quantities that affect thermal initiation and expand the assumptions of the thermal initiation stage. That is, (a): From the perspective of reaction characteristics, when C and H in the explosive are oxidized to CO2 and H2O, the heat release is the largest. Therefore, the closer the oxygen balance is to 0, the easier it is to thermally initiate, and thus the more likely it is to cause an explosion caused by static electricity. (b): From the perspective of hotspot formation, the larger the specific heat capacity, the easier it is to accumulate heat, and the lower the thermal conductivity, the slower the heat propagation, which is more conducive to the formation of hotspots, making it easier to thermally initiate. (c): From the perspective of energy threshold, the lower the activation energy, the lower the energy threshold required for the reaction to occur, and the easier it is for thermal initiation to occur. Thus, explosions caused by static electricity are more likely to occur.

[0057] S200, step 2, based on relevant hypothetical theories and physical quantities, use computational physics software based on first principles to optimize the geometric structure of energetic materials to obtain the ground state crystal structure of the material. Among them, the Quantum Espresso file is computational physics software based on first principles.

[0058] It can be understood that step S200 includes S201, S202, S203, S204 and S205, wherein:

[0059] S201, using computational physics software based on first principles to simulate and calculate the crystal structure of the energetic material to obtain a simulated lattice constant;

[0060] S202, comparing the lattice constant with the lattice constant preset by experimental measurement, and determining the error result between the two. If the error result is less than 3%, it is considered that the simulation result is consistent with the experimental data;

[0061] S203, calculating the elastic constant of the energetic material by using computational physics software based on first principles, and determining the mechanical stability of the material by analyzing the sign and magnitude of the elastic constant;

[0062] S204. Calculate the phonon band structure of the energetic material by using computational physics software based on first principles, and determine the kinetic stability of the material by analyzing the phonon band structure;

[0063] S205. When the simulation results are consistent with the experimental data, and the analysis results of the elastic constants and the phonon band structure indicate that the material has mechanical and dynamic stability, the correctness of the simulation settings is confirmed and the iterative calculation is continued.

[0064] It should be noted that by using computational physics software based on first principles, such as Quantum Espresso, the crystal structure of energetic materials is simulated and calculated, and the simulated lattice constants are first obtained. Subsequently, these simulated lattice constants are compared with the experimentally measured lattice constants. If the error between the two is less than 3%, the simulation results are considered to be highly consistent with the experimental data. On this basis, the elastic constants of energetic materials are further calculated, and the mechanical stability of the materials is evaluated by analyzing their signs and sizes. At the same time, the dynamic stability of the material is analyzed by calculating the phonon band structure. When the error between the simulated lattice constant and the experimental value is within an acceptable range, and the analysis of the elastic constants and the phonon band structure both indicate that the material is stable both mechanically and dynamically, the correctness of the simulation settings is confirmed, and further iterative calculations are performed on this basis to further study the physical properties of the material.

[0065] S300, step three, on the crystal structure obtained in step two, use computational physics software based on first principles to analyze the physical quantities in the relevant hypothetical theory and the relevant properties corresponding to the physical quantities, wherein the relevant properties include the electronic energy band structure and electronic state density properties, phonon energy band structure and phonon state density properties, infrared Raman vibration properties, elastic constants, number of atoms per unit volume and theoretical density of the material.

[0066] It can be understood that in this step, after obtaining a crystal structure consistent with the experimental data, this method uses computational physics software based on first principles, such as Quantum Espresso, to conduct an in-depth analysis of energetic materials to study the physical quantities in the hypothetical theory and their corresponding physical properties. This includes calculating the electronic band structure and electronic state density to reveal the electronic transport properties of the material; analyzing the phonon band structure and phonon state density to understand its thermodynamic and kinetic behavior; predicting infrared and Raman vibration properties to characterize the spectral characteristics of the material; evaluating elastic constants to determine the mechanical properties of the material; calculating the number of atoms per unit volume and the theoretical density to verify the accuracy of the material model. These comprehensive analyses provide a comprehensive understanding of the physical properties for the design, optimization and application of energetic materials.

[0067] S400, step 4, obtain the electronic band gap through the electronic band structure of step 3, calculate the conductivity of the material in combination with the elastic constant, and calculate the dielectric constant e based on the first principle calculation physics software file in combination with infrared Raman vibration. -σ / ε Through the phonon band structure and infrared Raman vibration simulated in step three, the maximum phonon cutoff frequency, constant volume specific heat capacity and dielectric constant of the material are obtained based on the computational physics software file based on the first principles. The minimum thermal conductivity of the material is obtained through the elastic constant, number of atoms per unit volume and theoretical density obtained in step three. The oxygen balance value of the material is directly obtained through the molecular formula of the energetic material.

[0068] It can be understood that in this step, the electronic band gap is obtained by combining the electronic band structure obtained in step 3 with the elastic constant to calculate the conductivity of the material. The calculation formula is as follows:

[0069] k=neμ

[0070]

[0071] In the formula, σ is the conductivity, n is the carrier concentration, μ is the carrier mobility, e is the charge of the elementary charge, k B is the Boltzmann constant, T is the temperature, which is 300K; C ij is the elastic constant, obtained through step 3; E is the deformation potential constant, Δl / l0 is the deformation ratio of the lattice basis vector, ΔE edge is the change in band edge energy, m * is the effective mass of the electron or hole, is the reduced Planck constant, k is the simplified wave number, ε(k) is the eigenvalue of the electron energy in state k, E g is the band gap value, is the effective mass of the electron, is the effective mass of the hole;

[0072] Among them, the maximum phonon cutoff frequency of the material is obtained through the simulated phonon state density map, and the dielectric constant is obtained through the first-principles calculation physics software file;

[0073] Among them, the minimum thermal conductivity of the material is obtained by the elastic constant, the number of atoms per unit volume, and the theoretical density simulated in step 3, and the calculation formula is as follows:

[0074]

[0075] In the formula, k min is the minimum thermal conductivity, P is the number of atoms per unit volume, ρ is the theoretical density, B is the bulk modulus, G is the Young's modulus, V l is the longitudinal wave speed, V t is the shear wave speed;

[0076] The oxygen balance calculation formula is as follows:

[0077]

[0078] In the formula, OB is oxygen balance, a, b, d are the number of C, H, N, O atoms in the explosive molecule, respectively. a G b N c O d Get; M W is the molar mass of explosive molecule;

[0079] The constant volume specific heat capacity C of the material is obtained by using the Quantum Espresso file calculated by the above steps v , where the activation energy E of energetic materials is obtained by literature search a .

[0080] S500, step five, combining the conductivity and dielectric constant with the assumptions of the electrostatic accumulation stage to fit a formula for predicting the electrostatic sensitivity of the first energetic material, combining the maximum phonon cutoff frequency and dielectric constant with the assumptions of the electrical breakdown stage to fit a formula for predicting the electrostatic sensitivity of the second energetic material, combining the minimum thermal conductivity, oxygen balance, constant volume specific heat and activation energy with the assumptions of the thermal induction stage to fit a formula for predicting the electrostatic sensitivity of the third energetic material.

[0081] It can be understood that step S500 includes S501, S502 and S503, wherein:

[0082] S501, using linear fitting software, the e of energetic materials -σ / ε The value is fitted based on the assumed indication of the electrostatic accumulation stage and the experimental value of the electrostatic sensitivity of the energetic material to obtain the formula for predicting the electrostatic sensitivity of the first energetic material;

[0083] S502, using linear fitting software, the maximum phonon cutoff frequency ω of the energetic material cutoff and the dielectric constant ε is fitted with the experimental value of the electrostatic sensitivity of the energetic material according to the assumed indication of the electrical breakdown stage, and a formula for predicting the electrostatic sensitivity of the second energetic material is obtained;

[0084] S503, using linear fitting software, the minimum thermal conductivity k of the energetic material min , oxygen balance OB, constant volume specific heat capacity C v and activation energy E a The hypothetical indication of the thermal induction stage is fitted with the experimental value of the electrostatic sensitivity of the energetic material to obtain a formula for predicting the electrostatic sensitivity of the third energetic material.

[0085] S600, step six, combining the first energetic material electrostatic sensitivity formula, the second energetic material electrostatic sensitivity formula and the third energetic material electrostatic sensitivity formula to jointly predict and determine the difficulty of electrostatic induction of the energetic material.

[0086] In some embodiments of the present application, based on the same inventive concept, the embodiments of the present application further provide a solution as follows:

[0087] 1. The energetic materials selected are RDX, HMX, HOMO, TETRYL, DATB and TATB.

[0088] 2. In this example, Quantum Espresso software was used to perform first-principles calculations of DX, HMX, HOMO, TETRYL, DATB, and TATB based on density functional theory. The relevant parameters were set as follows: PBE functional under generalized gradient approximation was used, norm-conserving pseudopotential was used as pseudopotential, and the energy convergence accuracy was set to an average energy of 3.0×10 per atom. -7 Ry, the maximum stress is 4.0×10 -4 Ry / bohr, maximum deviation is 1.0×10 -3 bohr.

[0089] 3. Step S1, the construction of the expansion of the electrical breakdown stage is as follows: (a) The material with a larger phonon cutoff frequency has a greater average energy loss in each electron-phonon scattering, which makes it more difficult to break down, and thus less likely to cause an explosion caused by static electricity. (b) The larger the dielectric constant, the better the insulation of the material. The greater the induction generated by a high dielectric constant material under an external electric field, the greater the electric field strength will drop significantly in the high dielectric constant medium. Therefore, under an external electric field, the larger the dielectric constant, the more difficult it is for the material to break down, and thus less likely to cause an explosion caused by static electricity. The assumptions of the thermal initiation stage are as follows: (a) Based on the reaction characteristics, when C and H in the explosive are oxidized to CO2 and H2O, the heat release is the largest. Therefore, the closer the oxygen balance is to 0, the easier it is to cause thermal initiation, and thus the more likely it is to cause an explosion caused by static electricity. (b) Based on the formation of hot spots, the larger the specific heat capacity, the easier it is to accumulate heat, and the lower the thermal conductivity, the slower the heat propagation, which is more conducive to the formation of hot spots, and thus more likely to cause thermal initiation. (c) Based on the energy threshold, the lower the activation energy, the lower the energy threshold required for the reaction, and the easier it is for thermal initiation to occur. This makes it more likely for explosions caused by static electricity to occur, such as Figure 4 shown.

[0090] 4. Step S2: Use Quantum Espresso to optimize the geometric structure of RDX, HMX, HOMO, TETRYL, DATB, and TATB to obtain the ground state crystal structure of the material.

[0091] 5. Step S3, use Quantum Espresso to calculate the physical quantities mentioned in the hypothesis and the related properties related to the physical quantities, namely, the phonon band structure and phonon state density, infrared Raman vibration properties, elastic constants, number of atoms per unit volume and theoretical density of RDX, HMX, HOMO, TETRYL, DATB and TATB.

[0092] 6. Step S4: simulate the phonon band structure diagram and infrared Raman vibration file of RDX, HMX, HOMO, TETRYL, DATB, and TATB through step S3 to obtain the maximum phonon cutoff frequency and dielectric constant of the material, where the maximum phonon cutoff frequency is as follows: Figure 5 As shown, the dielectric constant is shown in Table 1, as shown in the following table:

[0093]

[0094] Table 1 Dielectric constant

[0095] The elastic constants of RDX, HMX, HOMO, TETRYL, DATB, and TATB simulated in step S3, the number of atoms per unit volume P, and the theoretical density ρ are used to obtain the minimum thermal conductivity k of the material according to the following formula: min

[0096]

[0097] The oxygen balance OB is calculated by the following formula:

[0098]

[0099] The constant volume specific heat capacity C of the material is obtained by using the Quantum Espresso file calculated in step S3 v , and obtain the minimum thermal conductivity k of energetic materials of RDX, HMX, HOMO, TETRYL, DATB, and TATB min , oxygen balance OB, constant volume specific heat capacity C v , activation energy E a It is shown in Table 2, as shown in Table 2 below:

[0100]

[0101]

[0102] Table 2 Minimum thermal conductivity k min , oxygen balance OB, constant volume specific heat capacity C v , activation energy E a data

[0103] 7. Step S5: Use linear fitting software to calculate the maximum phonon cutoff frequency ω of RDX, HMX, HOMO, TETRYL, DATB, and TATB. cutoff , the dielectric constant ε is fitted based on the assumed indication of the electrical breakdown stage and the experimental value of the electrostatic sensitivity of the energetic material to obtain the formula for predicting the energetic material. The relevant fitting diagram is shown in Figure 6 As shown, the fitted formula is: E ES =0.29825+0.00976εω cutoff , where E ES is the fitted electrostatic sensitivity value, R 2 =0.999.

[0104] Then, the minimum thermal conductivity k of RDX, HMX, HOMO, TETRYL, DATB, and TATB was calculated using linear fitting software. min , oxygen balance OB, constant volume specific heat capacity C v , activation energy E a Based on the assumed indication of the thermal induction stage and the experimental value of the electrostatic sensitivity of energetic materials, the formula for predicting energetic materials is obtained. The relevant fitting diagram is shown in Figure 7 As shown, the fitted formula is: Where E ES is the fitted electrostatic sensitivity value, R 2 =0.935.

[0105] 8. Step S6: Calculate the phonon cutoff frequency ω of the energetic material to be predicted based on steps S2, S3, and S4 cutoff , dielectric constant ε, minimum thermal conductivity k min , oxygen balance OB, constant volume specific heat capacity C v , activation energy E a The value is substituted into the formula fitted in step S5 to predict the electrostatic sensitivity value of the energetic material.

[0106] Embodiment 2:

[0107] like Figure 2 As shown, this embodiment provides a system for determining the electrostatic sensitivity of energetic materials, see Figure 2 The system comprises:

[0108] Proposing module 701: for proposing the related hypothesis theory and the physical quantities involved in each step affecting the electrostatic sensitivity value of the energetic material according to the development steps of the electrostatic hazard of the energetic material, wherein the physical quantities include conductivity, maximum phonon cutoff frequency, dielectric constant, minimum thermal conductivity, oxygen balance and constant volume specific heat capacity;

[0109] Optimization module 702: used to optimize the geometric structure of energetic materials based on relevant hypothetical theories and physical quantities using computational physics software based on first principles to obtain the ground state crystal structure of the material;

[0110] Analysis module 703: used to analyze the physical quantities in the relevant hypothetical theory and the relevant properties corresponding to the physical quantities on the crystal structure obtained in step 2 using computational physics software based on first principles, wherein the relevant properties include the electronic energy band structure and electronic state density properties, phonon energy band structure and phonon state density properties, infrared Raman vibration properties, elastic constants, number of atoms per unit volume and theoretical density of the material;

[0111] Obtaining module 704: used to obtain the electronic band gap through the electronic band structure of step 3, calculate the conductivity of the material in combination with the elastic constant, and calculate the dielectric constant e based on the first-principles computational physics software file in combination with infrared Raman vibration. -σ / ε , through the phonon band structure and infrared Raman vibration simulated in step 3, based on the computational physics software file of first principles, the maximum phonon cutoff frequency, constant volume specific heat capacity and dielectric constant of the material are obtained, and the minimum thermal conductivity of the material is obtained through the elastic constant, number of atoms per unit volume and theoretical density obtained in step 3, and the oxygen balance value of the material is directly obtained through the molecular formula of the energetic material;

[0112] Fitting module 705: used to fit the conductivity and dielectric constant in combination with the assumption of the electrostatic accumulation stage to predict the electrostatic sensitivity formula of the first energetic material, fit the maximum phonon cutoff frequency and dielectric constant in combination with the assumption of the electrical breakdown stage to predict the electrostatic sensitivity formula of the second energetic material, and fit the minimum thermal conductivity, oxygen balance, constant volume specific heat and activation energy in combination with the assumption of the thermal induction stage to predict the electrostatic sensitivity formula of the third energetic material;

[0113] The judgment module 706 is used to combine the first energetic material electrostatic sensitivity formula, the second energetic material electrostatic sensitivity formula and the third energetic material electrostatic sensitivity formula to jointly predict and judge the difficulty of electrostatic induction of the energetic material.

[0114] Specifically, the optimization module 702 includes:

[0115] Computational unit: used to simulate the crystal structure of energetic materials using computational physics software based on first principles to obtain simulated lattice constants;

[0116] Comparison unit: used to compare the lattice constant with the lattice constant preset by experimental measurement, and determine the error result between the two. If the error result is less than 3%, it is considered that the simulation result is consistent with the experimental data;

[0117] The first analysis unit is used to calculate the elastic constant of the energetic material by using computational physics software based on the first principles, and to judge the mechanical stability of the material by analyzing the sign and magnitude of the elastic constant;

[0118] The second analysis unit is used to calculate the phonon band structure of energetic materials through computational physics software based on first principles, and to determine the dynamic stability of materials through the analysis of the phonon band structure;

[0119] Confirmation unit: It is used to confirm the correctness of the simulation settings and continue iterative calculations when the simulation results are consistent with the experimental data and the analysis results of the elastic constants and phonon band structure indicate that the material is mechanically and dynamically stable.

[0120] Specifically, the fitting module 705 includes:

[0121] The first fitting unit is used to use linear fitting software to convert the e of energetic materials -σ / ε The value is fitted based on the assumed indication of the electrostatic accumulation stage and the experimental value of the electrostatic sensitivity of the energetic material to obtain the formula for predicting the electrostatic sensitivity of the first energetic material;

[0122] The second fitting unit is used to use linear fitting software to convert the maximum phonon cutoff frequency ω of the energetic material cutoffand the dielectric constant ε is fitted with the experimental value of the electrostatic sensitivity of the energetic material according to the assumed indication of the electrical breakdown stage, and a formula for predicting the electrostatic sensitivity of the second energetic material is obtained;

[0123] The third fitting unit is used to use the linear fitting software to calculate the minimum thermal conductivity k of the energetic material. min , oxygen balance OB, constant volume specific heat capacity C v and activation energy E a The hypothetical indication of the thermal induction stage is fitted with the experimental value of the electrostatic sensitivity of the energetic material to obtain a formula for predicting the electrostatic sensitivity of the third energetic material.

[0124] It should be noted that, regarding the system in the above embodiment, the specific manner in which each module performs operations has been described in detail in the embodiment of the method, and will not be elaborated here.

[0125] Embodiment 3:

[0126] Corresponding to the above method embodiment, this embodiment also provides a device for determining the electrostatic sensitivity of an energetic material. The device for determining the electrostatic sensitivity of an energetic material described below and the method for determining the electrostatic sensitivity of an energetic material described above can refer to each other.

[0127] Figure 3 FIG. 8 is a block diagram of a device 800 for determining electrostatic sensitivity of energetic materials according to an exemplary embodiment. Figure 3 As shown, the device 800 for determining electrostatic sensitivity of energetic materials includes: a processor 801 and a memory 802. The device 800 for determining electrostatic sensitivity of energetic materials also includes one or more of a multimedia component 803, an I / O interface 804, and a communication component 805.

[0128] The processor 801 is used to control the overall operation of the device 800 for determining the electrostatic sensitivity of an energetic material to complete all or part of the steps in the above-mentioned method for determining the electrostatic sensitivity of an energetic material. The memory 802 is used to store various types of data to support the operation of the device 800 for determining the electrostatic sensitivity of an energetic material, such as instructions for any application or method used to operate on the device 800 for determining the electrostatic sensitivity of an energetic material, and application-related data, such as contact data, sent and received messages, pictures, audio, video, etc. The memory 802 can be implemented by any type of volatile or non-volatile storage device or a combination thereof, such as static random access memory (SRAM), electrically erasable programmable read-only memory (EEPROM), erasable programmable read-only memory (EPROM), programmable read-only memory (PROM), read-only memory (ROM), magnetic memory, flash memory, disk or optical disk. The multimedia component 803 may include a screen and an audio component. The screen may be, for example, a touch screen, and the audio component is used to output and / or input audio signals. For example, the audio component may include a microphone, which is used to receive external audio signals. The received audio signal may be further stored in the memory 802 or sent via the communication component 805. The audio component also includes at least one speaker for outputting audio signals. The I / O interface 804 provides an interface between the processor 801 and other interface modules, and the above-mentioned other interface modules can be a keyboard, a mouse or a button, etc. These buttons can be virtual buttons or physical buttons. The communication component 805 is used for wired or wireless communication between the device 800 for judging the electrostatic sensitivity of the energetic material and other devices. Wireless communication, such as Wi-Fi, Bluetooth, Near Field Communication (NFC), 2G, 3G or 4G, or a combination of one or more of them, so the corresponding communication component 805 can include: a Wi-Fi module, a Bluetooth module or an NFC module.

[0129] In an exemplary embodiment, the device 800 for determining the electrostatic sensitivity of an energetic material may be implemented by one or more application specific integrated circuits (ASIC), digital signal processors (DSP), digital signal processing devices (DSPD), programmable logic devices (PLD), field programmable gate arrays (FPGA), controllers, microcontrollers, microprocessors or other electronic components to perform the above-mentioned method for determining the electrostatic sensitivity of an energetic material.

[0130] In another exemplary embodiment, a computer-readable storage medium including program instructions is also provided, and when the program instructions are executed by a processor, the steps of the method for determining the electrostatic sensitivity of an energetic material are implemented. For example, the computer-readable storage medium may be the memory 802 including the program instructions, and the program instructions may be executed by the processor 801 of the device 800 for determining the electrostatic sensitivity of an energetic material to complete the method for determining the electrostatic sensitivity of an energetic material.

[0131] Embodiment 4:

[0132] Corresponding to the above method embodiment, a readable storage medium is also provided in this embodiment. The readable storage medium described below and the method for determining the electrostatic sensitivity of an energetic material described above can be referred to each other.

[0133] A computer program is stored on the readable storage medium, and when the computer program is executed by the processor, the steps of the method for determining the electrostatic sensitivity of the energetic material in the above method embodiment are implemented.

[0134] The readable storage medium may specifically be a U disk, a mobile hard disk, a read-only memory (ROM), a random access memory (RAM), a magnetic disk or an optical disk, or other readable storage medium that can store program codes.

[0135] The above description is only a preferred embodiment of the present invention and is not intended to limit the present invention. For those skilled in the art, the present invention may have various modifications and variations. Any modification, equivalent replacement, improvement, etc. made within the spirit and principle of the present invention shall be included in the protection scope of the present invention.

[0136] The above is only a specific embodiment of the present invention, but the protection scope of the present invention is not limited thereto. Any person skilled in the art can easily think of changes or substitutions within the technical scope disclosed by the present invention, which should be included in the protection scope of the present invention. Therefore, the protection scope of the present invention should be based on the protection scope of the claims.

Claims

1. A method for determining the electrostatic sensitivity of an energetic material, characterized in that: include: Step 1: According to the development steps of electrostatic hazard of energetic materials, the related hypothesis theory and the physical quantities involved in each step affecting the electrostatic sensitivity value of energetic materials are proposed, wherein the physical quantities include conductivity, maximum phonon cutoff frequency, dielectric constant, minimum thermal conductivity, oxygen balance and constant volume specific heat capacity; Step 2: Based on relevant hypothetical theories and physical quantities, the geometric structure of energetic materials is optimized using computational physics software based on first principles to obtain the ground state crystal structure of the material; Step 3: On the crystal structure obtained in step 2, use computational physics software based on first principles to analyze the physical quantities in the relevant hypothetical theory and the relevant properties corresponding to the physical quantities, wherein the relevant properties include the electronic band structure and electronic state density properties, phonon band structure and phonon state density properties, infrared Raman vibration properties, elastic constants, number of atoms per unit volume and theoretical density of the material; Step 4: The electronic band gap is obtained through the electronic band structure of step 3, and the conductivity of the material is calculated by combining the elastic constant. The dielectric constant obtained based on the first-principles computational physics software file is combined with infrared Raman vibration to calculate e -σ / ε , through the phonon band structure and infrared Raman vibration simulated in step 3, based on the computational physics software file of first principles, the maximum phonon cutoff frequency, constant volume specific heat capacity and dielectric constant of the material are obtained, and the minimum thermal conductivity of the material is obtained through the elastic constant, number of atoms per unit volume and theoretical density obtained in step 3, and the oxygen balance value of the energetic material is directly obtained through the molecular formula of the energetic material; Step 5: Combine the conductivity and dielectric constant with the assumption of the electrostatic accumulation stage to fit the formula for predicting the electrostatic sensitivity of the first energetic material; combine the maximum phonon cutoff frequency and dielectric constant with the assumption of the electrical breakdown stage to fit the formula for predicting the electrostatic sensitivity of the second energetic material; combine the minimum thermal conductivity, oxygen balance, constant volume specific heat and activation energy with the assumption of the thermal induction stage to fit the formula for predicting the electrostatic sensitivity of the third energetic material; Step 6: Combine the electrostatic sensitivity formula of the first energetic material, the electrostatic sensitivity formula of the second energetic material, and the electrostatic sensitivity formula of the third energetic material to jointly predict and determine the difficulty of electrostatic induction of the energetic material.

2. The method for determining the electrostatic sensitivity of energetic materials according to claim 1, characterized in that: According to the steps of the electrostatic hazard development of energetic materials, the related hypothesis theory of each step affecting the electrostatic sensitivity value of energetic materials and the physical quantities contained therein are proposed, wherein the steps of the electrostatic hazard development of energetic materials include three stages, namely, the charge accumulation stage, the electrical breakdown stage and the thermal induction stage; the related hypothesis theory includes three, namely, as the charge accumulation increases, the electrostatic sensitivity value decreases; As the intrinsic breakdown electric field value decreases, the electrostatic sensitivity value becomes smaller and as the thermal induction tendency increases, the electrostatic sensitivity value becomes smaller.

3. The method for determining the electrostatic sensitivity of energetic materials according to claim 1, characterized in that: The geometric structure of the energetic material is optimized by using computational physics software based on first principles to obtain the ground state crystal structure of the material, including: The crystal structure of energetic materials is simulated and calculated using computational physics software based on first principles to obtain simulated lattice constants; Compare the lattice constant with the preset lattice constant measured by experiment to determine the error between the two. If the error is less than 3%, the simulation result is considered to be consistent with the experimental data. The elastic constants of energetic materials are calculated by computational physics software based on first principles, and the mechanical stability of the materials is determined by analyzing the signs and magnitudes of the elastic constants. The phonon band structure of energetic materials is calculated by computational physics software based on first principles, and the dynamic stability of materials is determined by analyzing the phonon band structure; When the simulation results are consistent with the experimental data, and the analysis results of the elastic constants and phonon band structure indicate that the material is mechanically and dynamically stable, the correctness of the simulation settings is confirmed and iterative calculations are continued.

4. The method for determining the electrostatic sensitivity of energetic materials according to claim 1, characterized in that: The electronic band gap is obtained by the electronic band structure of step 3, and the conductivity of the material is calculated by combining the elastic constant. The dielectric constant e is calculated based on the first principle calculation physics software file and infrared Raman vibration. -σ / ε , through the phonon band structure and infrared Raman vibration simulated in step 3, based on the computational physics software file of the first principle, the maximum phonon cutoff frequency, constant volume specific heat capacity and dielectric constant of the material are obtained. Through the elastic constant, number of atoms per unit volume and theoretical density obtained in step 3, the minimum thermal conductivity of the material is obtained. The oxygen balance value of the material is directly obtained through the molecular formula of the energetic material, where: The electronic band structure obtained in step 3 is used to obtain the electronic band gap and the conductivity of the material is calculated by combining the elastic constant. The calculation formula is as follows: σ=neμ In the formula, σ is the conductivity, n is the carrier concentration, μ is the carrier mobility, e is the charge of the elementary charge, k B is the Boltzmann constant, T is the temperature, which is 300K; C ij is the elastic constant, obtained through step 3; E is the deformation potential constant, Δl / l0 is the deformation ratio of the lattice basis vector, ΔE edge is the change in band edge energy, m * is the effective mass of the electron or hole, is the reduced Planck constant, k is the simplified wave number, ε(k) is the eigenvalue of the electron energy in state k, E g is the band gap value, is the effective mass of the electron, is the effective mass of the hole; Among them, the maximum phonon cutoff frequency of the material is obtained through the simulated phonon state density map, and the dielectric constant is obtained through the first-principles calculation physics software file; Among them, the minimum thermal conductivity of the material is obtained by the elastic constant, the number of atoms per unit volume and the theoretical density simulated in step 3, and the calculation formula is as follows: In the formula, k min is the minimum thermal conductivity, P is the number of atoms per unit volume, ρ is the theoretical density, B is the bulk modulus, G is the Young's modulus, V l is the longitudinal wave speed, V t is the shear wave speed; The oxygen balance calculation formula is as follows: In the formula, OB is oxygen balance, a, b, d are the number of C, H, N, O atoms in the explosive molecule, respectively. a H b N c O d Get; M W is the molar mass of explosive molecule.

5. The method for determining the electrostatic sensitivity of energetic materials according to claim 1, characterized in that: The conductivity and dielectric constant are combined with the assumption of the electrostatic accumulation stage to fit the formula for predicting the electrostatic sensitivity of the first energetic material, the maximum phonon cutoff frequency and dielectric constant are combined with the assumption of the electrical breakdown stage to fit the formula for predicting the electrostatic sensitivity of the second energetic material, and the minimum thermal conductivity, oxygen balance, constant volume specific heat and activation energy are combined with the assumption of the thermal induction stage to fit the formula for predicting the electrostatic sensitivity of the third energetic material, which includes: Using linear fitting software, the e of energetic materials -σ / ε The value is fitted based on the assumed indication of the electrostatic accumulation stage and the experimental value of the electrostatic sensitivity of the energetic material to obtain the formula for predicting the electrostatic sensitivity of the first energetic material; Using linear fitting software, the maximum phonon cutoff frequency ω of the energetic material is cutoff and the dielectric constant ε is fitted with the experimental value of the electrostatic sensitivity of the energetic material according to the assumed indication of the electrical breakdown stage, and a formula for predicting the electrostatic sensitivity of the second energetic material is obtained; Using linear fitting software, the minimum thermal conductivity k of the energetic material is min , oxygen balance OB, constant volume specific heat capacity C v and activation energy E a The hypothetical indication of the thermal induction stage is fitted with the experimental value of the electrostatic sensitivity of the energetic material to obtain a formula for predicting the electrostatic sensitivity of the third energetic material.

6. A system for determining the electrostatic sensitivity of an energetic material, based on the method for determining the electrostatic sensitivity of an energetic material according to claim 1, characterized in that: include: Proposal module: used to propose the related assumption theory and the physical quantities involved in each step affecting the electrostatic sensitivity value of energetic materials according to the development steps of electrostatic hazard of energetic materials, including conductivity, maximum phonon cutoff frequency, dielectric constant, minimum thermal conductivity, oxygen balance and constant volume specific heat capacity; Optimization module: used to optimize the geometric structure of energetic materials based on relevant hypothetical theories and their physical quantities using computational physics software based on first principles to obtain the ground state crystal structure of the material; Analysis module: used to analyze the physical quantities in the relevant hypothetical theory and the relevant properties corresponding to the physical quantities based on the crystal structure obtained in step 2 using computational physics software based on first principles, wherein the relevant properties include the electronic energy band structure and electronic state density properties, phonon energy band structure and phonon state density properties, infrared Raman vibration properties, elastic constants, number of atoms per unit volume and theoretical density of the material; Obtaining module: used to obtain the electronic band gap through the electronic band structure in step 3, calculate the conductivity of the material based on the elastic constant, and calculate the dielectric constant e based on the first-principles computational physics software file based on infrared Raman vibration. -σ / ε Through the phonon band structure and infrared Raman vibration simulated in step three, the maximum phonon cutoff frequency, constant volume specific heat capacity and dielectric constant of the material are obtained based on the computational physics software file based on the first principles. The minimum thermal conductivity of the material is obtained through the elastic constant, number of atoms per unit volume and theoretical density obtained in step three. The oxygen balance value of the material is directly obtained through the molecular formula of the energetic material. Fitting module: used to fit the electrostatic sensitivity formula of the first energetic material by combining the conductivity and the dielectric constant with the assumption of the electrostatic accumulation stage, fit the electrostatic sensitivity formula of the second energetic material by combining the maximum phonon cutoff frequency and the dielectric constant with the assumption of the electrical breakdown stage, and fit the electrostatic sensitivity formula of the third energetic material by combining the minimum thermal conductivity, oxygen balance, constant volume specific heat and activation energy with the assumption of the thermal induction stage; Judgment module: used to combine the first energetic material electrostatic sensitivity formula, the second energetic material electrostatic sensitivity formula and the third energetic material electrostatic sensitivity formula to jointly predict and judge the difficulty of electrostatic induction of energetic materials.

7. The system for determining electrostatic sensitivity of energetic materials according to claim 6, characterized in that: The optimization module includes: Computational unit: used to simulate the crystal structure of energetic materials using computational physics software based on first principles to obtain simulated lattice constants; Comparison unit: used to compare the lattice constant with the lattice constant preset by experimental measurement, and determine the error result between the two. If the error result is less than 3%, it is considered that the simulation result is consistent with the experimental data; The first analysis unit is used to calculate the elastic constant of the energetic material by using computational physics software based on the first principles, and to judge the mechanical stability of the material by analyzing the sign and magnitude of the elastic constant; The second analysis unit is used to calculate the phonon band structure of energetic materials through computational physics software based on first principles, and to determine the dynamic stability of materials through the analysis of the phonon band structure; Confirmation unit: It is used to confirm the correctness of the simulation settings and continue iterative calculations when the simulation results are consistent with the experimental data and the analysis results of the elastic constants and phonon band structure indicate that the material is mechanically and dynamically stable.

8. The system for determining electrostatic sensitivity of energetic materials according to claim 6, characterized in that: The fitting module includes: The first fitting unit is used to use linear fitting software to convert the e of energetic materials -σ / ε The value is fitted based on the assumed indication of the electrostatic accumulation stage and the experimental value of the electrostatic sensitivity of the energetic material to obtain a formula for predicting the electrostatic sensitivity of the first energetic material; The second fitting unit is used to use linear fitting software to convert the maximum phonon cutoff frequency ω of the energetic material cutoff and the dielectric constant ε is fitted with the experimental value of the electrostatic sensitivity of the energetic material according to the assumed indication of the electrical breakdown stage, and a formula for predicting the electrostatic sensitivity of the second energetic material is obtained; The third fitting unit is used to use the linear fitting software to calculate the minimum thermal conductivity k of the energetic material. min , oxygen balance OB, constant volume specific heat capacity C v and activation energy E a The hypothetical indication of the thermal induction stage is fitted with the experimental value of the electrostatic sensitivity of the energetic material to obtain a formula for predicting the electrostatic sensitivity of the third energetic material.

9. A device for determining the electrostatic sensitivity of energetic materials, characterized in that: include: Memory for storing computer programs; A processor, configured to implement the method for determining the electrostatic sensitivity of an energetic material as claimed in any one of claims 1 to 5 when executing the computer program.

10. A readable storage medium, characterized in that: The readable storage medium stores a computer program, and when the computer program is executed by a processor, the method for determining the electrostatic sensitivity of an energetic material as claimed in any one of claims 1 to 5 is implemented.

Images