High-throughput screening method of ABX3 ionic energetic material crystal structure

Abstract

The invention provides a high-throughput screening method for a crystal structure of an ABX3 ionic energetic material, and belongs to the technical field of energetic materials, the basic chemical formula of a perovskite ionic energetic material is ABX3, A is a positive ion of + 2 valence, B is a positive ion of + 1 valence, and X is a negative ion of-1 valence. The highest performance material reported by an experimental synthesis method is DAP-6, and the chemical formula of the material is (H2daabco) (NH3OH) (ClO4) 3. As A, B and X are various, the experiment trial and error cost is high, and a new screening method needs to be developed. On the basis, a crystal structure searching and screening method for the perovskite ionic energetic material is constructed on the basis of a quantum mechanics calculation method, the perovskite ionic energetic material with the performance superior to that of DAP-6 is obtained, and the experiment trial and error cost is reduced; and key physical factors influencing the physical properties of the perovskite ionic energetic material are obtained.

Description

Technical Field

[0001] This invention relates to the field of energetic materials technology, and more specifically, to a high-throughput screening method for the crystal structure of ABX3 ionic energetic materials. Background Technology

[0002] Energetic materials are a class of high-power materials that rapidly release energy through their own redox reactions. Since the invention of gunpowder in China in the 7th century AD, people have been searching for efficient, stable, reliable, and inexpensive high-energy materials for military equipment and civilian industries. However, due to the inherent metastable nature of energetic materials, their development process is inherently risky. Compared to other materials, the development of energetic materials has been relatively slow. Since the invention of trinitrotoluene (TNT) in 1863, the highest-energy commercially available energetic compound is currently hexanitrohexamethylenepentanecyclopentane CL-20, which is only 40% higher in energy than TNT. Mass density, energy density, detonation pressure, detonation velocity, and structural stability are the core indicators for evaluating the macroscopic physical properties of energetic materials.

[0003] In order to obtain better explosion performance, a variety of strategies have been proposed: (1) Nitrogen enrichment strategy, such as introducing nitrogen-rich heterocycles and cage-like nitrogen-rich structures, that is, increasing the nitrogen concentration in the compound as much as possible so that the energetic material generates as much N2 as possible after decomposition; (2) Introducing high-energy functional groups to optimize oxygen balance, such as nitro and nitrogen oxides, by adjusting the stoichiometry of the compound, so that the oxygen balance of the energetic material is close to 0, that is, after the compound decomposes, the products are as much as possible fully oxidized CO2 and H2O, rather than incompletely oxidized CO or elemental C; (3) Doping with light metals / non-metals, that is, by doping Al, Mg or P, to improve the mass density and energy density of the energetic material.

[0004] Based on the above strategies, the team of Zhang Weixiong and Chen Xiaoming at Sun Yat-sen University proposed a new design strategy for perovskite ionic energetic materials in 2018. This strategy involves assembling low-cost organic reducing agent groups and perchlorate oxidizing agent groups into a closely packed, highly symmetrical ABX3 perovskite ionic compound, which can more flexibly replace the cation A. 2+ Cation B + and anion X - The aim is to prepare novel energetic materials with high explosive power, high stability, and low cost, exhibiting excellent overall performance. For example, replacing M with Na in (H₂dabco)[M(ClO₄)₃]. + When ions are present, compound DAP-1 is obtained by replacing M with K. + When ions are present, compound DAP-2 is obtained, replacing the M ion compound with Rb. + When ions are present, compound DAP-3 is obtained by replacing M with NH4. +When ions are present, the compound obtained is DAP-4, and M is replaced by NH3OH. + When M is replaced by NH₂NH₃⁺ ions, compound DAP-6 is obtained; replacing M with NH₂NH₃⁺ ions yields DAP-7; and (H₂pz)[Ag(ClO₄)₃] is DAP-5. Among these, DAP-6 exhibits extremely high thermal stability (Tp = 375.3 °C) and excellent detonation performance (D = 8.883 km·s⁻¹). -1 (P=35.8 GPa), its energy density is as high as 6.35 kJ·g -1 Its specific impulse reaches 265.3 s, significantly exceeding that of CL-20 (Q=6.23 kJ·g). -1 (Isp=264.8 s), showing potential as a high-performance energetic material.

[0005] However, due to limitations in experimental safety, time and cost, only 24 ABX3 perovskite energetic materials have been reported so far. Based on the physical properties of existing compounds, traditional oxygen balance optimization strategies are insufficient to accurately describe their energy density characteristics, and new descriptors are urgently needed to construct high-throughput screening methods.

[0006] In recent years, crystal structure search algorithms based on quantum mechanical computation methods have gradually become an effective method for high-throughput screening of nitrogen-rich energetic materials. However, in the crystal structure design of ABX3 perovskite ionic energetic materials, there is still a lack of effective crystal structure search schemes to achieve a high-energy-density, high-stability, and low-cost high-throughput screening method for perovskite ionic energetic materials. Therefore, this invention proposes a high-throughput screening method for the crystal structure of ABX3 ionic energetic materials. Summary of the Invention

[0007] The purpose of this invention is to construct a high-throughput screening scheme for the crystal structure of ABX3 perovskite ionic energetic materials based on quantum mechanical calculation methods. This scheme includes: constructing property descriptors, employing crystal structure search strategies, developing property evaluation and screening methods, and obtaining a variety of high-performance perovskite ionic energetic materials. This aims to shorten the research and development cycle and reduce the research and development cost of perovskite ionic energetic materials.

[0008] To achieve the above-mentioned objectives, this invention provides the following technical solution: a high-throughput screening method for the crystal structure of ABX3 ionic energetic materials, comprising the following steps: S1. Constructing an ion database: Based on the general formula of ionic perovskite ABX3, construct a database containing potential candidate ions, including divalent organic cations A. 2+ Monovalent cation B + and oxygen-containing anions X - ; S2. High-throughput screening descriptor construction and coarse screening: The components in the candidate ion database are traversed and combined to obtain the ABX3 compound, which is then screened using a descriptor that includes oxygen balance (OB) and bond length change descriptors. The dual screening system identifies potential advantageous combinations of ABX3 ionic groups. S3. Crystal Structure Prediction: For the advantageous ABX3 combination selected in S2, the molecular crystal prediction module of the crystal structure prediction software was used to predict the crystal structure of A... 2+ B + and X - As an independent unit, the crystal structure of 2-cell ABX3 was assembled under normal pressure. The structure was optimized by quantum mechanical calculation methods, the total energy was calculated, and the total energy was sorted. The structure with the lower energy was selected as the object of subsequent research. S4. Mass density and energy density evaluation: The crystal structure obtained in S3 was optimized with high precision using quantum mechanical calculation software. The structure with the lowest energy was selected and its mass density and energy density were calculated. Crystal structures with energy densities greater than DAP-6 were screened out. S5. Thermodynamic stability assessment: For the crystal structures obtained in S4, molecular dynamics simulations are performed using the NVT ensemble at room temperature and atmospheric pressure. If the optimized structural framework can restore the structural features before the simulation, it is determined to be a thermodynamically stable structure. S6. Nonbonded Interactions and Stacking Analysis: For the stable structure verified by S5, the smallest repeating unit was selected to construct the Hirshfeld surface and draw a two-dimensional fingerprint spectrum. The percentage contribution of hydrogen bonds and van der Waals interactions to the crystal surface was quantitatively calculated, and the influence mechanism of interionic interactions on the physical properties of the material was analyzed. S7. Detonation performance evaluation: The detonation pressure and detonation velocity of the structure analyzed in S6 were calculated using the KJ empirical equation. High-performance ABX3 perovskite ionic energetic materials with detonation pressure and detonation velocity greater than DAP-6 were selected.

[0009] As a preferred technical solution of the present invention, the divalent organic cation in S1 include H2pz 2+ and its derivatives, a total of 7 kinds; the monovalent cation B + include There are 33 types in total; the oxygen-containing anion X - for There is 1 type in total.

[0010] As a preferred technical solution of the present invention, a total of 231 ABX3 compounds are obtained through traversal combination in S2. The oxygen balance (OB) screening range in the dual screening system is -40% to 0%, and a bond length change descriptor within this range is selected. The combination with the largest value.

[0011] As a preferred embodiment of the present invention, the formula for calculating the oxygen balance (OB) is as follows: The chemical formula of the compound is C. a H b Cl d O e M is the molecular weight of the compound, and the target products are CO2 and H2O.

[0012] As a preferred technical solution of the present invention, the bond length change descriptor ( The definition of ) is: ,in This represents the change in chemical bond length before and after the decomposition reaction of an energetic material, where M is the relative molecular mass of the compound.

[0013] As a preferred technical solution of the present invention, in S2, the OB and Δd / M values ​​of all ABX3 combinations in the database are automatically calculated by a Python script.

[0014] As a preferred technical solution of the present invention, the crystal structure prediction software used in S3 is MAGUS, and 10 structures with lower energy are selected as the next research objects under each advantageous ABX3 combination.

[0015] As a preferred technical solution of the present invention, the quantum mechanics calculation software package used in S4 is VASP.

[0016] As a preferred technical solution of the present invention, the duration of the molecular dynamics simulation in S5 is 10 ps, ​​the simulation object is the ABX3 structure of about 100 atoms obtained from the structure search in S3, and no cell expansion processing is performed.

[0017] As a preferred technical solution of the present invention, CrystalExplorer software is used in S6 to construct the Hirshfeld surface and draw a two-dimensional fingerprint spectrum. The statistical interactions include O…H, N…H hydrogen bonds and O…O, N…O van der Waals interactions.

[0018] Compared with the prior art, the beneficial effects of the present invention are as follows: (1) This invention is based on quantum mechanical calculation methods for crystal structure search, which has higher security, timeliness and economy compared with experimental synthesis. At the same time, the research method of this invention can reproduce experimental results, making the method reliable.

[0019] (2) Based on the traditional oxygen balance (OB) descriptor, this invention further constructs a bond length variable descriptor (Δd / M), which enables the rapid screening of 20 potential advantageous components from 231 ABX3 components before crystal structure search, significantly reducing computational load and shortening the material development cycle. The effectiveness of this descriptor was verified by searching the crystal structures of known ABX3 components.

[0020] (3) Through research, this invention has obtained four energetic materials with higher energy characteristics than DAP-6. Their energy density reaches more than 7.0 kJ / g, which is a significant improvement compared to the energy density of 6.35 kJ / g of DAP-6.

[0021] (4) Through nonbonded interaction and stacking analysis, this invention reveals that these compounds enhance the energy content of the material through the repulsion of O…O and N…O in the groups. Attached Figure Description

[0022] Figure 1 The flowchart illustrates the high-throughput screening process for obtaining high-performance ABX3 perovskite ionic energetic materials using a crystal structure search scheme based on quantum mechanical calculation methods provided by this invention. Figure 2 A constructed for this invention 2+ B + Structural diagrams of candidate groups X; Figure 3 This is a graph of the research components obtained by high-throughput screening based on OB and Δd / M descriptors in this invention; Figure 4 The high-throughput screening provided by this invention yielded crystal structure diagrams of four superior ABX3 perovskite ionic energetic materials. Figure 5 Energy fluctuation function diagrams of four advantageous ABX3 perovskite ionic energetic materials provided by this invention during molecular dynamics simulation; Figure 6 Two-dimensional Hirshfeld surface fingerprints of four advantageous ABX3 perovskite ionic energetic materials provided by this invention. Detailed Implementation

[0023] To make the objectives, technical solutions, and advantages of the embodiments of the present invention clearer, the technical solutions of the embodiments of the present invention will be clearly and completely described below with reference to the accompanying drawings. Obviously, the described embodiments are only some, not all, of the embodiments of the present invention.

[0024] Therefore, the following detailed description of the embodiments of the present invention is not intended to limit the scope of the claimed invention, but merely illustrates some embodiments of the invention. All other embodiments obtained by those skilled in the art based on the embodiments of the present invention without inventive effort are within the scope of protection of the present invention. It should be noted that, in the absence of conflict, the embodiments and features and technical solutions in the embodiments of the present invention can be combined with each other. It should be noted that similar reference numerals and letters in the following figures indicate similar items; therefore, once an item is defined in one figure, it does not need to be further defined and explained in subsequent figures.

[0025] Example 1: A high-throughput screening method for the crystal structure of ABX3 ionic energetic materials, comprising the following steps: S1, constructing an ion database: Based on the general formula of ionic perovskite ABX3, construct a database containing potential candidate ions, wherein the candidate ions include divalent organic cations A 2+ Monovalent cation B + and oxygen-containing anions X - ; S2. High-throughput screening descriptor construction and coarse screening: The components in the candidate ion database are traversed and combined to obtain the ABX3 compound, which is then screened using a descriptor that includes oxygen balance (OB) and bond length change descriptors. The dual screening system identifies potential advantageous combinations of ABX3 ionic groups. S3. Crystal Structure Prediction: For the advantageous ABX3 combination selected in S2, the molecular crystal prediction module of the crystal structure prediction software was used to predict the crystal structure of A... 2+ B + and X - As an independent unit, the crystal structure of 2-cell ABX3 was assembled under normal pressure. The structure was optimized by quantum mechanical calculation methods, the total energy was calculated, and the total energy was sorted. The structure with the lower energy was selected as the object of subsequent research. S4. Mass density and energy density evaluation: The crystal structure obtained in S3 was optimized with high precision using quantum mechanical calculation software. The structure with the lowest energy was selected and its mass density and energy density were calculated. Crystal structures with energy densities greater than DAP-6 were screened out. S5. Thermodynamic stability assessment: For the crystal structures obtained in S4, molecular dynamics simulations are performed using the NVT ensemble at room temperature and atmospheric pressure. If the optimized structural framework can restore the structural features before the simulation, it is determined to be a thermodynamically stable structure. S6. Nonbonded Interactions and Stacking Analysis: For the stable structure verified by S5, the smallest repeating unit was selected to construct the Hirshfeld surface and draw a two-dimensional fingerprint spectrum. The percentage contribution of hydrogen bonds and van der Waals interactions to the crystal surface was quantitatively calculated, and the influence mechanism of interionic interactions on the physical properties of the material was analyzed. S7. Detonation performance evaluation: The detonation pressure and detonation velocity of the structure analyzed in S6 were calculated using the KJ empirical equation. High-performance ABX3 perovskite ionic energetic materials with detonation pressure and detonation velocity greater than DAP-6 were selected.

[0026] The divalent organic cations mentioned in S1 include H2pz 2+ and its derivatives, a total of 7 kinds; the monovalent cation B + include There are 33 types in total; the oxygen-containing anion X - for There is 1 type in total.

[0027] A total of 231 ABX3 compounds were obtained through traversal combinations in S2. The oxygen balance (OB) screening range in the dual screening system was -40% to 0%, and descriptors of bond length changes within this range were selected. The combination with the largest value.

[0028] The formula for calculating the oxygen balance (OB) is as follows: The chemical formula of the compound is C. a H b Cl d O e M is the molecular weight of the compound, and the target products are CO2 and H2O.

[0029] The bond length change descriptor ( The definition of ) is: ,in This represents the change in chemical bond length before and after the decomposition reaction of an energetic material, where M is the relative molecular mass of the compound.

[0030] In S2, a Python script is used to automatically calculate the OB and Δd / M values ​​for all ABX3 combinations in the database.

[0031] The crystal structure prediction software used in S3 is MAGUS, and 10 structures with lower energies are selected as the next research objects under each advantageous ABX3 combination.

[0032] The quantum mechanics computation software used in S4 is VASP.

[0033] The molecular dynamics simulation in S5 lasts for 10 ps. The simulation object is the ABX3 structure of about 100 atoms obtained from the structure search in S3, without cell expansion processing.

[0034] In S6, CrystalExplorer software was used to construct the Hirshfeld surface and draw a two-dimensional fingerprint spectrum. The statistical interactions included O…H and N…H hydrogen bonds as well as O…O and N…O van der Waals interactions.

[0035] Example 2: A high-throughput screening method for the crystal structure of ABX3 ionic energetic materials, such as... Figure 1 As shown, this invention intends to construct A 2+ B + and X - An ion database was used to identify potential ABX3 perovskite ionic energetic materials. Based on the traditional oxygen balance (OB) descriptor, a bond length variation descriptor (Δd / M) was introduced to screen for specific advantageous ionic energetic perovskite materials. Then, combining quantum mechanical calculations and the molecular crystal search module in crystal structure search software, the crystal structures of these advantageous ionic perovskite energetic materials were determined. Furthermore, stability assessments were conducted to screen for stable material configurations. Finally, property evaluations were performed to identify high-performance ABX3 perovskite ionic energetic materials. The process includes the following steps: S1. Construct an ion database. Based on the general formula of ionic perovskite ABX3, construct a database containing all potential candidate ions, including divalent organic cations A. 2+ (H2dabco) 2+ H2pz 2+ (and its derivatives) 7 kinds, monovalent cation B + (NO2) + NH4 + NH3OH + NH2NH3 + 33 kinds and oxygen-containing anions (ClO4) - ) 1 type, such as Figure 2 As shown.

[0036] S2. High-throughput screening descriptor construction. Based on the components of the candidate ion database, a comprehensive combination was performed, resulting in 231 ABX3 compounds. To minimize the computational burden of the crystal structure search process, this invention further employs descriptors for coarse screening. The descriptors include the traditional oxygen balance (OB) and the newly constructed bond length variation descriptor (Δd / M) to initially screen for potential dominant ion group combinations.

[0037] (1) Oxygen Balance (OB): Chemical formula is C a Hb Cl d O e The structure, The calculation is based on the target products being CO2 and H2O, and the formula is OB = 1600 × [e - 2a - (bd) / 2] / M, where M is the molecular weight of the compound. This is used to evaluate the sufficiency of the material's own redox reaction; a negative value indicates an excess of organic reducing groups, and a positive value indicates an excess of oxidizing groups. The closer the value is to 0, the better the energetic performance.

[0038] (2) Bond Length Change Descriptor (Δd / M): It is defined as Δd / M = Σ(Δr i ) / M, where Δr i This descriptor represents the change in bond length before and after the decomposition reaction of an energetic material. M is the relative molecular mass. This descriptor is used to assess the energy potential that a material may release during a decomposition reaction; the larger the value, the more significant the bond length change during the decomposition process, and the higher the energetic performance.

[0039] A Python script can automatically calculate the OB and Δd / M values ​​for all ABX3 combinations in the database. For example... Figure 3 As shown, under the dual screening effect of OB range of -40% to 0% and the maximum Δd / M value in this range, 20 ABX3 combinations with high energy release potential can be quickly screened out.

[0040] S3. Crystal Structure Prediction. For the 20 advantageous ABX3 combinations selected in S2, the molecular crystal prediction module in the crystal structure prediction software MAGUS was used to predict the crystal structure of A... 2+ B + and X - As independent units, 2-cell ABX3 crystal structures were assembled under normal pressure. The structures were optimized using quantum mechanical calculations, the total energy was calculated, and the total energies were ranked. The 10 structures with the lowest energies from each assembly were selected as the subjects of further research.

[0041] S4. Mass Density and Energy Density Assessment. The 10 crystal structure files for each composition were optimized with higher precision using the quantum mechanical computational software package VASP to obtain more accurate energy and crystal structures. The structure with the lowest energy was selected for each combination. Based on the lattice constant and relative atomic mass, the mass density and energy density of the structures under different combinations were further calculated. Four crystal structures with energy densities greater than DAP-6 were selected as the subjects of further research, and their crystal structures are shown below. Figure 4 As shown.

[0042] S5. Thermodynamic Stability Assessment. The ABX3 structure obtained from the structure search in S3 already has approximately 100 atoms, so without cell expansion, it is directly subjected to NVT ensemble analysis at room temperature (300 K) and atmospheric pressure. ps Molecular dynamics simulations were performed. The simulated structures were analyzed: if the structural framework could recover the structural characteristics before simulation after optimization, the structure was considered thermodynamically stable. Four thermodynamically stable dominant ABX3 crystal structures were selected, and their simulation energy as a function of time is as follows: Figure 5 As shown.

[0043] S6. Non-bonded Interactions and Stacking Analysis. Given that the stability and properties of ABX3 ionic perovskites are closely related to the weak interactions between their ions, this patent conducts an in-depth characterization analysis of the stable structure verified in S5. Using CrystalExplorer software, the smallest repeating unit was selected for Hirshfeld surface construction, and a two-dimensional fingerprint spectrum was further plotted to quantitatively determine the percentage contribution of O…H, N…H hydrogen bonds and O…O, N…O van der Waals interactions to the crystal surface. For example... Figure 6 As shown, compared to DAP-6, the repulsion effect of O…O and N…O in the groups is the key to improving the energetic properties of the material.

[0044] S7. Detonation Performance Evaluation. Using the KJ empirical equation, the detonation pressure and detonation velocity of the obtained structures were calculated and screened. Four ABX3 perovskite energetic materials with detonation pressures and velocities exceeding those of DAP-6 were identified as exhibiting excellent performance. (See Table 1 for details.)

[0045] Table 1 shows the high-performance structures obtained through structure search based on descriptor-based high-throughput filtering.

[0046] This invention presents a crystal structure search scheme based on quantum mechanical computation methods, which offers higher security, timeliness, and cost-effectiveness compared to experimental synthesis. Furthermore, the research method of this invention can reproduce experimental results, thus ensuring its reliability.

[0047] This invention, based on the traditional oxygen balance (OB) descriptor, further constructs a bond length variable descriptor (Δd / M), enabling the rapid screening of 20 potential dominant components from 231 ABX3 components before crystal structure search, significantly reducing computational load and shortening the material development cycle. The effectiveness of this descriptor is verified through crystal structure searches of other components.

[0048] Through research, this invention has yielded four energetic materials with higher energy characteristics than DAP-6, whose energy densities reach above 7.0 kJ / g, a significant improvement compared to DAP-6's 6.35 kJ / g.

[0049] This invention reveals, through nonbonded interaction and packing analysis, that these compounds enhance the energetic properties of the materials through the repulsion of O…O and N…O in their groups.

[0050] A high-throughput screening strategy for ABX3 perovskite ionic energetic materials based on quantum mechanical computation methods was explored. This strategy included using the oxygen balance descriptor OB and the bond length change descriptor Δd / M to screen for dominant ABX3 components, using MAGUS crystal structure search to obtain the crystal structures of the dominant ABX3 components, using molecular dynamics methods to evaluate the stability of the crystal structures of the dominant ABX3 components, and using nonbonded interaction and packing analysis to explore the physical factors affecting the energetic properties of the dominant ABX3 components.

[0051] The above embodiments are only used to illustrate the present invention and are not intended to limit the technical solutions described herein. Although the present invention has been described in detail with reference to the above embodiments, the present invention is not limited to the specific embodiments described above. Therefore, any modifications or substitutions to the present invention, as well as all technical solutions and improvements that do not depart from the spirit and scope of the invention, are covered within the scope of the claims of the present invention.

Claims

1. A high-throughput screening method for the crystal structure of ABX3 ionic energetic materials, characterized in that, Includes the following steps: S1. Constructing an ion database: Based on the general formula of ionic perovskite ABX3, construct a database containing potential candidate ions, including divalent organic cations A. 2+ Monovalent cation B + and oxygen-containing anions X - ; S2. High-throughput screening descriptor construction and coarse screening: The components in the candidate ion database are traversed and combined to obtain the ABX3 compound, which is then screened using a descriptor that includes oxygen balance (OB) and bond length change descriptors. The dual screening system identifies potential advantageous combinations of ABX3 ionic groups. S3. Crystal Structure Prediction: For the advantageous ABX3 combination selected in S2, the molecular crystal prediction module of the crystal structure prediction software was used to predict the crystal structure of A... 2+ B + and X - As an independent unit, the crystal structure of 2-cell ABX3 was assembled under normal pressure. The structure was optimized by quantum mechanical calculation methods, the total energy was calculated, and the total energy was sorted. The structure with the lower energy was selected as the object of subsequent research. S4. Mass density and energy density evaluation: The crystal structure obtained in S3 was optimized with high precision using quantum mechanical calculation software. The structure with the lowest energy was selected and its mass density and energy density were calculated. Crystal structures with energy densities greater than DAP-6 were screened out. S5. Thermodynamic stability assessment: For the crystal structures obtained in S4, molecular dynamics simulations are performed using the NVT ensemble at room temperature and atmospheric pressure. If the optimized structural framework can restore the structural features before the simulation, it is determined to be a thermodynamically stable structure. S6. Nonbonded Interactions and Stacking Analysis: For the stable structure verified by S5, the smallest repeating unit was selected to construct the Hirshfeld surface and draw a two-dimensional fingerprint spectrum. The percentage contribution of hydrogen bonds and van der Waals interactions to the crystal surface was quantitatively calculated, and the influence mechanism of interionic interactions on the physical properties of the material was analyzed. S7. Detonation performance evaluation: The detonation pressure and detonation velocity of the structure analyzed in S6 were calculated using the KJ empirical equation. High-performance ABX3 perovskite ionic energetic materials with detonation pressure and detonation velocity greater than DAP-6 were selected.

2. The high-throughput screening method for ABX3 ionic energetic material crystal structures according to claim 1, characterized in that, The divalent organic cations mentioned in S1 include H2pz 2+ and its derivatives, a total of 7 kinds; the monovalent cation B + include There are 33 types in total; the oxygen-containing anion X - for There is 1 type in total.

3. The high-throughput screening method for ABX3 ionic energetic material crystal structures according to claim 1, characterized in that, A total of 231 ABX3 compounds were obtained through traversal combinations in S2. The oxygen balance (OB) screening range in the dual screening system was -40% to 0%, and descriptors of bond length changes within the range were selected. The combination with the largest value.

4. The high-throughput screening method for ABX3 ionic energetic material crystal structures according to claim 1, characterized in that, The formula for calculating the oxygen balance (OB) is as follows: The chemical formula of the compound is C. a H b Cl d O e M is the molecular weight of the compound, and the target products are CO2 and H2O.

5. The high-throughput screening method for ABX3 ionic energetic material crystal structures according to claim 1, characterized in that, The bond length change descriptor ( The definition of ) is: ,in This represents the change in the bond length of each chemical bond before and after the decomposition reaction of an energetic material, where M is the relative molecular mass of the compound.

6. The high-throughput screening method for ABX3 ionic energetic material crystal structures according to claim 1, characterized in that, In S2, a Python script is used to automatically calculate the OB and Δd / M values ​​for all ABX3 combinations in the database.

7. The high-throughput screening method for ABX3 ionic energetic material crystal structures according to claim 1, characterized in that, The crystal structure prediction software used in S3 is MAGUS, and 10 structures with lower energies are selected as the next research objects under each advantageous ABX3 combination.

8. The high-throughput screening method for ABX3 ionic energetic material crystal structures according to claim 1, characterized in that, The quantum mechanics computation software used in S4 is VASP.

9. The high-throughput screening method for ABX3 ionic energetic material crystal structures according to claim 1, characterized in that, The molecular dynamics simulation in S5 lasts for 10 ps. The simulation object is the ABX3 structure of about 100 atoms obtained from the structure search in S3, without cell expansion processing.

10. The high-throughput screening method for ABX3 ionic energetic material crystal structures according to claim 1, characterized in that, In S6, CrystalExplorer software was used to construct the Hirshfeld surface and draw a two-dimensional fingerprint spectrum. The statistical interactions included O…H and N…H hydrogen bonds as well as O…O and N…O van der Waals interactions.

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