A method, system, device and medium for reconstructing an atomic interaction potential function

Abstract

The present invention discloses a method, system, device and medium for reconstructing an atomic interaction potential function, including: obtaining the potential function to be reconstructed; constructing an atomic interaction model, and calculating the first force and potential energy results of the potential function to be reconstructed and the second force and potential energy results of the ZBL potential function through the atomic interaction model; smoothly connecting the potential function to be reconstructed and the ZBL potential function to obtain a transition potential function and the third force and potential energy results of the transition potential function; constructing a table potential function, and reconstructing the potential function to be reconstructed, the ZBL potential function and the transition potential function and the corresponding first force and potential energy results, second force and potential energy results and third force and potential energy results according to the table potential function to obtain a reconstructed potential function. The present invention reconstructs based on the existing potential function that can accurately describe the properties of substances, so that it can be used for short-range interactions caused by high-energy atomic collisions.

Description

Technical Field

[0001] The present invention relates to the technical field of potential function reconstruction, and particularly to a method, system, device and medium for reconstructing an atomic interaction potential function. Background Art

[0002] Molecular dynamics simulation uses a potential function to describe the interaction between atoms and numerically solves the atomic evolution at the nanoscale, which is often used to explore the performance evolution mechanism of materials under different processes. The reliability of its results depends to a great extent on the accuracy of the potential function.

[0003] For ion implantation technology, it mainly relies on bombarding the surface of a workpiece with high-energy ions to achieve the effect of strengthening the service performance of metal parts or changing the electrical properties of semiconductor materials. In this process, high-energy collisions inevitably occur, resulting in a short interatomic distance, and the ZBL potential function is required to describe the interaction between atoms at short distances. However, using only the ZBL potential function cannot describe the material properties under normal conditions.

[0004] Currently, only some types of potential functions, such as the terrsoff / zbl potential function, can be used to calculate the interaction under high-energy collisions while describing the physical properties of materials. When constructing the vast majority of potential functions, the short interatomic distance caused by high-energy collisions is not considered, and they are often only applicable to the property calculation under normal conditions, and it is time-consuming and laborious to refit the available potential functions. Summary of the Invention

[0005] The present invention aims to at least solve one of the technical problems existing in the prior art. For this purpose, the present invention provides a method, system, device and medium for reconstructing an atomic interaction potential function, which can be reconstructed based on the existing potential function that can accurately describe the material characteristics, so that it can be used for the short-distance interaction caused by high-energy atomic collisions.

[0006] In a first aspect, an embodiment of the present invention provides a method for reconstructing an atomic interaction potential function, including:

[0007] Obtain the potential function to be reconstructed;

[0008] Construct an atomic interaction model, and calculate the first force and potential energy results of the potential function to be reconstructed and the second force and potential energy results of the ZBL potential function through the atomic interaction model;

[0009] Smoothly connect the potential function to be reconstructed and the ZBL potential function to obtain a transition potential function and the third force and potential energy results of the transition potential function;

[0010] Construct a table potential function, and reconstruct the to-be-reconstructed potential function, the ZBL potential function, and the transition potential function, as well as the corresponding first force and potential energy results, the second force and potential energy results, and the third force and potential energy results according to the table potential function, to obtain a reconstructed potential function.

[0011] The method according to the embodiment of the present invention has at least the following beneficial effects:

[0012] This method first obtains the to-be-reconstructed potential function, which can be aimed at the existing potential functions that can accurately describe the properties of substances; secondly, it constructs an atomic interaction model for calculating the first force and potential energy results of the to-be-reconstructed potential function and the second force and potential energy results of the ZBL potential function, which can simulate and calculate the first force and potential energy results of the to-be-reconstructed potential function, and can also use the ZBL potential function to calculate the second force and potential energy results to describe the atomic interaction at short distances; then, the to-be-reconstructed potential function and the ZBL potential function are smoothly connected to obtain a transition potential function and the third force and potential energy results of the transition potential function, so that the to-be-reconstructed potential function and the ZBL potential function can be smoothly transitioned, providing a transition potential function for subsequent reconstruction and improving the accuracy of the reconstructed potential function; finally, according to the table potential function, the to-be-reconstructed potential function, the ZBL potential function, and the transition potential function, as well as the corresponding first force and potential energy results, the second force and potential energy results, and the third force and potential energy results are reconstructed to obtain a reconstructed potential function, so that the reconstructed potential function integrates the characteristics that the ZBL potential function can better describe the atomic interaction at short distances and the to-be-reconstructed potential function can better describe the material properties under normal conditions, and at the same time, the transition between the two potential functions is well carried out by using the transition potential function, and the reconstructed potential function can be better expressed through the table potential function.

[0013] According to some embodiments of the present invention, calculating the first force and potential energy results of the to-be-reconstructed potential function and the second force and potential energy results of the ZBL potential function through the atomic interaction model includes the following steps:

[0014] Set the atomic species and atomic spacing of the atomic interaction model;

[0015] Calculate the interatomic force and potential energy results of the to-be-reconstructed potential function under the atomic species and the atomic spacing through the atomic interaction model to obtain the first force and potential energy results; and calculate the interatomic force and potential energy results of the ZBL potential function under the atomic species and the atomic spacing through the atomic interaction model to obtain the second force and potential energy results.

[0016] According to some embodiments of the present invention, setting the atomic species and atomic spacing of the atomic interaction model includes the following steps:

[0017] Set the atomic species of the atomic interaction model;

[0018] Set the range threshold between the atoms, and set the step size of the moving window within the range threshold;

[0019] Take values within the range threshold through the moving window to obtain the atomic spacing.

[0020] According to some embodiments of the present invention, the step of smoothly connecting the to-be-reconstructed potential function and the ZBL potential function includes the following steps:

[0021] Connect the to-be-reconstructed potential function and the ZBL potential function in the form of a piecewise function to obtain a piecewise function to be smoothly transitioned;

[0022] Smoothly transition the piecewise function to be smoothly transitioned through a polynomial to obtain the transition potential function.

[0023] According to some embodiments of the present invention, the step of reconstructing the to-be-reconstructed potential function, the ZBL potential function, and the transition potential function and the corresponding first force and potential energy results, the second force and potential energy results, and the third force and potential energy results according to the table potential function to obtain a reconstructed potential function includes the following steps:

[0024] Integrate the results of the table potential function and the first force and potential energy results, the second force and potential energy results, and the third force and potential energy results through the hybrid / overlay command to obtain an integration result;

[0025] Perform linear interpolation on the integration result through LAMMPS to obtain a reconstructed potential function result;

[0026] Combine the reconstructed potential function result and the to-be-reconstructed potential function, the ZBL potential function, and the transition potential function in the form of the piecewise function to obtain the reconstructed potential function.

[0027] According to some embodiments of the present invention, after constructing the table potential function and reconstructing the to-be-reconstructed potential function, the ZBL potential function, and the transition potential function and the corresponding first force and potential energy results, the second force and potential energy results, and the third force and potential energy results according to the table potential function to obtain a reconstructed potential function, the following steps are further included:

[0028] Calculate a combined action result through the first force and potential energy results and the results of the table potential function;

[0029] Compare the combined action result with the reconstructed potential function result to obtain the calculation accuracy of the reconstructed potential function;

[0030] Calculate the threshold energy required for atomic displacement in the reconstructed potential function, and compare the threshold energy with the measured value to obtain the availability result;

[0031] Calculate the evaluation result of the reconstructed potential function based on the calculation accuracy and the availability result.

[0032] According to some embodiments of the present invention, calculating the threshold energy required for atomic displacement in the reconstructed potential function includes the following steps:

[0033] Set a corresponding calculation model according to the atomic displacement;

[0034] Randomly select an atom to assign energy, and input the energy assigned to the atom into the calculation model to obtain the threshold energy.

[0035] In a second aspect, an embodiment of the present invention provides a reconstruction system for an atomic interaction potential function, including:

[0036] A potential function to be reconstructed acquisition module for acquiring the potential function to be reconstructed;

[0037] An atomic interaction model construction module for constructing an atomic interaction model, and calculating the first force and potential energy result of the potential function to be reconstructed and the second force and potential energy result of the ZBL potential function through the atomic interaction model;

[0038] A transition potential function calculation module for smoothly connecting the potential function to be reconstructed and the ZBL potential function to obtain a transition potential function and the third force and potential energy result of the transition potential function;

[0039] A reconstructed potential function calculation module for constructing a table potential function, and reconstructing the potential function to be reconstructed, the ZBL potential function, and the transition potential function and the corresponding first force and potential energy result, the second force and potential energy result, and the third force and potential energy result according to the table potential function to obtain a reconstructed potential function.

[0040] In a third aspect, an embodiment of the present invention provides an electronic device, including at least one control processor and a memory for communicating with the at least one control processor; the memory stores instructions executable by the at least one control processor, and the instructions are executed by the at least one control processor so that the at least one control processor can execute the reconstruction method of the atomic interaction potential function as described in the first aspect.

[0041] Fourthly, an embodiment of the present invention provides a computer storage medium storing computer executable instructions for causing a computer to execute the reconstruction method of the atomic interaction potential function as described in the first aspect.

[0042] It should be noted that the beneficial effects of the second to fourth aspects of the present invention and the prior art are the same as those of the reconstruction method of the atomic interaction potential function in the first aspect, and will not be elaborated here.

[0043] Other features and advantages of the present invention will be described in the following specification, and will be partially obvious from the specification or understood by implementing the present invention. BRIEF DESCRIPTION OF THE DRAWINGS

[0044] The above and / or additional aspects and advantages of the present invention will become obvious and easy to understand from the description of the embodiments in conjunction with the following drawings, where:

[0045] Figure 1 is a flowchart of a reconstruction method of an atomic interaction potential function provided by an embodiment of the present invention;

[0046] Figure 2 is a flowchart of calculating the first force and potential energy results of the potential function to be reconstructed and the second force and potential energy results of the ZBL potential function through an atomic interaction model provided by an embodiment of the present invention;

[0047] Figure 3 is a flowchart of setting the atomic species and atomic spacing of an atomic interaction model provided by an embodiment of the present invention;

[0048] Figure 4 is a flowchart of smoothly connecting the potential function to be reconstructed and the ZBL potential function provided by an embodiment of the present invention;

[0049] Figure 5 is a flowchart of reconstructing the potential function to be reconstructed, the ZBL potential function, and the transition potential function and their corresponding first force and potential energy results, second force and potential energy results, and third force and potential energy results according to the table potential function to obtain the reconstructed potential function provided by an embodiment of the present invention;

[0050] Figure 6 is a flowchart of a reconstruction method of an atomic interaction potential function after constructing a table potential function and reconstructing the potential function to be reconstructed, the ZBL potential function, and the transition potential function and their corresponding first force and potential energy results, second force and potential energy results, and third force and potential energy results according to the table potential function to obtain the reconstructed potential function provided by an embodiment of the present invention;

[0051] Figure 7It is a flowchart for calculating the threshold energy required for atomic displacement in the reconstructed potential function provided by an embodiment of the present invention;

[0052] Figure 8 It is a schematic diagram of the result of comparing the eam function result with the official website calculation result provided by an embodiment of the present invention;

[0053] Figure 9 It is a schematic diagram of the composition of the reconstructed potential function provided by an embodiment of the present invention;

[0054] Figure 10 It is a schematic diagram of different potential functions varying with atomic spacing provided by an embodiment of the present invention;

[0055] Figure 11 It is a schematic diagram of the calculation error of the reconstructed potential function provided by an embodiment of the present invention;

[0056] Figure 12 It is a structural diagram of setting a model with a pure Fe target plate in a body-centered cubic lattice as an example provided by an embodiment of the present invention;

[0057] Figure 13 It is a structural diagram of a reconstruction system of an atomic interaction potential function provided by an embodiment of the present invention;

[0058] Figure 14 It is a structural diagram of an electronic device provided by an embodiment of the present invention. Detailed implementation manners

[0059] The embodiments of the present invention will be described in detail below. The examples of the embodiments are shown in the drawings, where the same or similar reference numerals indicate the same or similar elements or elements with the same or similar functions throughout. The embodiments described below with reference to the drawings are exemplary and are only used to explain the present invention and should not be construed as a limitation of the present invention.

[0060] In the description of the present invention, if the first, second, etc. are described, it is only for the purpose of distinguishing technical features and should not be construed as indicating or implying relative importance or implicitly indicating the quantity of the indicated technical features or implicitly indicating the sequence relationship of the indicated technical features.

[0061] In the description of the present invention, it should be understood that the orientation or positional relationship indicated by terms such as up, down, etc. is based on the orientation or positional relationship shown in the drawings, and is only for the convenience of describing the present invention and simplifying the description, rather than indicating or implying that the device or element referred to must have a specific orientation, be constructed and operated in a specific orientation, and thus should not be construed as a limitation of the present invention.

[0062] In the description of the present invention, it should be noted that unless otherwise clearly defined, terms such as "set", "installed", "connected", etc. should be understood in a broad sense, and those skilled in the art can reasonably determine the specific meanings of the above terms in the present invention in combination with the specific content of the technical solution.

[0063] The technical solution of the present invention will be clearly and completely described below with reference to the accompanying drawings. Obviously, the following described embodiments are some embodiments of the present invention, not all embodiments.

[0064] Refer to Figure 1 , in some embodiments of the present invention, a method for reconstructing an atomic interaction potential function is provided, including:

[0065] Step S100, obtain the potential function to be reconstructed.

[0066] It should be noted that the potential function to be reconstructed can be any type of existing potential function that can accurately describe the properties of substances.

[0067] Step S200, construct an atomic interaction model, and calculate the first force and potential energy results of the potential function to be reconstructed and the second force and potential energy results of the ZBL potential function through the atomic interaction model.

[0068] It should be noted that the atomic interaction model is constructed by LAMMPS software.

[0069] Step S300, smoothly connect the potential function to be reconstructed and the ZBL potential function to obtain a transition potential function and the third force and potential energy results of the transition potential function.

[0070] Step S400, construct a table potential function, and reconstruct the potential function to be reconstructed, the ZBL potential function, and the transition potential function and the corresponding first force and potential energy results, second force and potential energy results, and third force and potential energy results according to the table potential function to obtain a reconstructed potential function.

[0071] First, obtain the potential function to be reconstructed, which can be a potential function that can accurately describe the properties of substances. Secondly, construct an atomic interaction model to calculate the first force and potential energy results of the potential function to be reconstructed and the second force and potential energy results of the ZBL potential function, which can simulate and calculate the first force and potential energy results of the potential function to be reconstructed, and can also use the ZBL potential function to calculate the second force and potential energy results to describe the atomic interaction at short distances. Then, smoothly connect the potential function to be reconstructed and the ZBL potential function to obtain a transition potential function and the third force and potential energy results of the transition potential function, so that the potential function to be reconstructed and the ZBL potential function can be smoothly transitioned, providing a transition potential function for subsequent reconstruction and improving the accuracy of the reconstructed potential function. Finally, reconstruct the potential function to be reconstructed, the ZBL potential function, and the transition potential function and the corresponding first force and potential energy results, second force and potential energy results, and third force and potential energy results according to the table potential function to obtain a reconstructed potential function, so that the reconstructed potential function combines the characteristics of the ZBL potential function that can better describe the atomic interaction at short distances and the potential function to be reconstructed that can better describe the material properties under normal conditions. At the same time, the transition potential function is used to well transition between the two potential functions, and the reconstructed potential function can be better expressed through the table potential function.

[0072] Refer to Figure 2 , in some embodiments of the present invention, calculating the first force and potential energy results of the potential function to be reconstructed and the second force and potential energy results of the ZBL potential function through the atomic interaction model includes the following steps:

[0073] Step S210: Set the atomic species and atomic spacing of the atomic interaction model.

[0074] Step S220: Calculate the interatomic force and potential energy results of the potential function to be reconstructed under the atomic species and atomic spacing through the atomic interaction model to obtain the first force and potential energy results; and calculate the interatomic force and potential energy results of the ZBL potential function under the atomic species and atomic spacing through the atomic interaction model to obtain the second force and potential energy results.

[0075] It should be noted that step S210 can be repeated to obtain different atomic species and different atomic spacings, and then calculate the interatomic force and potential energy results of the potential function to be reconstructed under different atomic species and different atomic spacings according to step S220. There is no specific limitation on the number of atomic species and the minimum spacing of different atomic spacings here.

[0076] By setting the atomic species and atomic spacing, different atomic species and atomic spacing can be adjusted according to the task scenario to meet the accuracy requirements and task needs. At the same time, the robustness and accuracy of the first force and potential energy results and the second force and potential energy results can be improved, and the influence of accidental error results on the first force and potential energy results and the second force and potential energy results can be reduced.

[0077] Referring to Figure 3 , in some embodiments of the present invention, setting the atomic species and atomic spacing of the atomic interaction model includes the following steps:

[0078] Step S211: Set the atomic species of the atomic interaction model.

[0079] Step S212: Set the range threshold between atoms and set the step size of the moving window within the range threshold.

[0080] Step S213: Obtain the atomic spacing by taking values within the range threshold through the moving window.

[0081] It should be noted that different atomic spacings can be obtained by setting the step size of the moving window. For example, if the set step size is The range is Then the spacing of to can be obtained, to spacing, and so on until the spacing of to is obtained. Preferably, the moving window starts taking values from the starting value of the range threshold.

[0082] By setting different atomic species and atomic spacing, the input diversity of the atomic interaction model is improved, and the anti-interference ability of the output of the atomic interaction model is improved.

[0083] Referring to Figure 4 , in some embodiments of the present invention, smoothly connecting the potential function to be reconstructed and the ZBL potential function includes the following steps:

[0084] Step S310: Connect the potential function to be reconstructed and the ZBL potential function in the form of a piecewise function to obtain a piecewise function to be smoothly transitioned.

[0085] Step S320: Smoothly transition the piecewise function to be smoothly transitioned through a polynomial to obtain a transition potential function.

[0086] It should be noted that the potential energy of the transition potential function can be represented by a polynomial when using the polynomial to smoothly transition the potential function to be reconstructed and the ZBL potential function, that is:

[0087] V s(r) = a 0 + a 1 r + a 2 r 2 + a 3 r 3 + a 4 r 4 ,

[0088] where a 0 ~ a 4 represents a parameter calculated from the fitting conditions.

[0089] Since the force is the negative of the derivative of the potential energy, the force F s of the transition potential function is expressed as:

[0090] F s (r) = -V s '(r) = -(a 1 + 2a 2 r + 3a 3 r 2 + 4a 4 r 3 ),

[0091] To ensure the continuity of energy and force, the transition functions V s and F s need to satisfy:

[0092] V s (r i ) = V ZBL (r i ), V s (r o ) = V eam (r o ), F s (r i ) = F ZBL (r i ), F s (r o ) = F eam (r o ), F s '(r i ) = F Z ' BL (r i ),

[0093] The above equations can be solved by the sympy.solve command in python to obtain the parameters a 0 ~ a 4 . ri and r o are preset values, preferably taken as and

[0094] Smoothing through polynomials can provide a transitional connection for the connection between the potential function to be reconstructed and the ZBL potential function, avoiding the blank area that appears when the potential function to be reconstructed and the ZBL potential function are directly connected, and improving the accuracy of potential function reconstruction.

[0095] Referring to Figure 5 , in some embodiments of the present invention, according to the table potential function, the potential function to be reconstructed, the ZBL potential function, the transitional potential function, and the corresponding first force and potential energy results, second force and potential energy results, and third force and potential energy results are reconstructed to obtain a reconstructed potential function, including the following steps:

[0096] Step S410: Integrate the results of the table potential function, the first force and potential energy results, the second force and potential energy results, and the third force and potential energy results through the hybrid / overlay command to obtain an integration result.

[0097] Step S420: Perform linear interpolation on the integration result through LAMMPS to obtain the result of the reconstructed potential function.

[0098] Step S430: Combine the result of the reconstructed potential function with the potential function to be reconstructed, the ZBL potential function, and the transitional potential function in the form of a piecewise function to obtain the reconstructed potential function.

[0099] It should be noted that the table potential function can directly describe the potential energy and force results at different atomic spacings. Therefore, for simple potential functions, they can be directly listed in the table file. However, when calculating the eam potential function, the actual electron density is considered, and the table potential function cannot achieve this function.

[0100] Therefore, through the processing of steps S410 and S420, the potential function to be reconstructed, the ZBL potential function, and the transitional potential function can be better expressed through the table potential function, and it does not affect the input and output of the reconstructed potential function.

[0101] Referring to Figure 6 , in some embodiments of the present invention, after constructing the table potential function and reconstructing the potential function to be reconstructed, the ZBL potential function, the transitional potential function, and the corresponding first force and potential energy results, second force and potential energy results, and third force and potential energy results to obtain the reconstructed potential function, the following steps are further included:

[0102] Step S500: Calculate the combined action result through the first force and potential energy results and the results of the table potential function.

[0103] Step S600: Compare the combined action result with the result of the reconstructed potential function to obtain the calculation accuracy of the reconstructed potential function.

[0104] Step S700: Calculate the threshold energy required for atomic displacement in the reconstructed potential function, and compare the threshold energy with the measured value to obtain the availability result.

[0105] It should be noted that the threshold energy required for atomic displacement can also be replaced by potential functions such as vacancy formation energy or copolymerization energy.

[0106] Step S800: Calculate the evaluation result of the reconstructed potential function based on the calculation accuracy and the availability result.

[0107] It should be noted that the calculation accuracy and the availability result can adjust the importance of the two through a certain weight ratio, and no specific limitation is made here.

[0108] Through the calculation accuracy and the availability result, the effectiveness and accuracy of the reconstructed potential function can be intuitively monitored, providing data guarantee for the reconstructed potential function.

[0109] Refer to Figure 7 , in some embodiments of the present invention, calculating the threshold energy required for atomic displacement in the reconstructed potential function includes the following steps:

[0110] Step S610: Set the corresponding calculation model according to the atomic displacement.

[0111] Step S620: Randomly select atoms to assign energies, and input the energies assigned to the atoms into the calculation model to obtain the threshold energy.

[0112] It should be noted that when inputting the energies assigned to the atoms into the calculation model, the NVE ensemble is used for simulation, and at the same time, Wigner-Seitz defect analysis and system potential energy judgment are performed on the calculation model to obtain the threshold energy.

[0113] The calculation model corresponding to different atomic displacement directions can be personalized, so as to obtain a threshold energy closer to the task scenario and provide a more accurate reference quantity for the availability result.

[0114] To enable those skilled in the art to better understand this method, a specific embodiment of a method for reconstructing an atomic interaction potential function is provided, including:

[0115] This specific embodiment takes the Cr ion implantation into a pure Fe target plate as an example, and the specific implementation steps are as follows:

[0116] (1) Use the LAMMPS software to calculate the results of the first force and potential energy of the potential function to be reconstructed and the results of the second force and potential energy of the ZBL potential function at different atomic spacings r. Optionally, the target potential function parameters can also be substituted into the potential function calculation formula to calculate its force and potential energy results according to the formula principle.

[0117] Specifically, the LAMMPS software is used to construct the target interatomic interaction model. Taking the example of Cr ion implantation into a pure Fe target plate, the interaction forces and potential energies between Fe and Cr ions under different potential functions need to be calculated. In this embodiment, the potential function to be reconstructed is defined as the eam / alloy + eam / fs type potential function of Fe and Cr, which will be collectively referred to as the eam potential function hereinafter. Therefore, only Fe and Cr atoms are set in the model, and the two atoms are set to be separated by a specific distance r. The non-periodic boundary conditions are set in the x, y, and z directions of the model, and the model size needs to be larger than the distance between the two atoms. The compute property / atom command is used to calculate the force on a single atom to represent the interatomic force, and the thermo_style command is used to output the potential energy result, so as to obtain the first force and potential energy result, that is, the result of the eam potential function, and the second force and potential energy result, that is, the result of the ZBL potential function.

[0118] Repeat the above steps to calculate the results at the atomic spacing of For each Calculate a potential energy and a force. The potential functions are set as the eam potential function and the ZBL potential function respectively. Preferably, the result of the calculated eam function is compared with the result calculated on the official website. Refer to Figure 8 The two results almost completely coincide, indicating that the interatomic forces and potential energies expressed by a specific potential function can be correctly calculated. Therefore, the complex potential function principle formula can be avoided, and the potential energy and force can be directly calculated for any type of potential function.

[0119] (2) Smoothly connect the potential function to be reconstructed and the ZBL potential function to obtain the third force and potential energy results of the transition potential function and the transition potential function.

[0120] Specifically, first, the reconstructed potential function is denoted as ZBL_eam. Then the potential energy V ZBL_eam of the reconstructed potential function has the following form:

[0121]

[0122] where V ZBL , V s , V eam represent the potential energies of the ZBL potential function, the transition potential function, and the eam potential function respectively, r represents the interatomic distance, r i and r o represent the maximum spacing of the ZBL potential function and the minimum spacing of the eam potential function respectively, and r i needs to be less than the metal bond length between Fe and Cr.

[0123] Then, a polynomial is used to smoothly transition the potential function to be reconstructed and the ZBL potential function. The potential energy of the transition potential function can be expressed by a polynomial, that is:

[0124] V s (r) = a 0 + a 1 r + a 2 r 2 + a 3 r 3 + a 4 r 4 ,

[0125] where a 0 ~ a 4 represents a parameter calculated from the fitting conditions.

[0126] Since the force is the negative of the derivative of the potential energy, the force F s of the transition potential function is expressed as:[[]]

[0127] F s (r) = -V s '(r) = -(a 1 + 2a 2 r + 3a 3 r 2 + 4a 4 r 3 ),

[0128] To ensure the continuity of energy and force, the transition functions V s and F s need to satisfy:[[]]

[0129] V s (r i ) = V ZBL (r i ), V s (r o ) = V eam (r o ), F s (r i ) = F ZBL (r i ), F s (r o ) = F eam (r o ), F s '(r i ) = F Z ' BL (r i ),

[0130] The above equations can be solved using the sympy.solve command in Python to obtain the parameters a 0 ~ a 4 . ri and r o are preset values, preferably taken as in this embodiment and Figure 9 shows the composition of the reconstructed potential function, Figure 10 for V between Fe and Cr ZBL_eam , V ZBL , V eam as a function of atomic spacing. It can be seen that the interpolation function V s smoothly connects the ZBL potential and the eam potential.

[0131] (3) Construct the table potential function to implement the reconstructed potential function through the table potential function.

[0132] Specifically, the table potential function can directly describe the potential energy and force results at different atomic spacings. Therefore, for a simple potential function, V ZBL_eam , F ZBL_eam can be directly listed in the table file, which is the reconstructed potential function. However, when calculating the eam potential function, the actual electron density is considered, and the table potential function cannot achieve this function. The hybrid / overlay command is used to apply the eam potential function and the table potential function simultaneously to represent the reconstructed potential function. This command sets the reconstructed potential function as the sum of the results of the eam potential function and the table potential function, and this sum is the result of V ZBL_eam and F ZBL_eam in the reconstructed potential function. Since the result of the table potential function is discrete data, LAMMPS performs linear interpolation on the discrete points to obtain continuous energy or force.

[0133] Among them, the table potential function contains a total of four columns, which are: serial number, atomic spacing r, potential energy V table , force F table . The calculation formulas for the potential energy and force are:

[0134] V table (r) = V ZBL-EAM (r) - V EAM (r),

[0135] F table (r) = F ZBL-EAM (r) - F EAM (r),

[0136] When the actual atomic spacing is greater than the maximum atomic spacing in the table potential function, the default potential energy V and force F are both 0. Since when r > r o , the potential energy and force of the reconstructed potential function ZBL_eam are the same as the eam results, that is, V table and F table are both 0. Therefore, in the sequence of numbers included in the table, the maximum atomic spacing r is set to And make r an arithmetic progression, and the common difference can be The minimum value can be set to

[0137] (4) Verify the correctness of the reconstructed potential function.

[0138] Specifically, calculate the combined result of the EAM potential function and the TABLE potential function under hybrid / overlay, and compare it with the result of the reconstructed potential function ZBL_EAM, referring to Figure 11 . It can be seen that when the atomic spacing is small, there is a calculation error of about 100 eV, which is caused by the calculation accuracy and is within the acceptable range. Generally speaking, the constructed TABLE potential function can perfectly achieve the forces and potential energies required by the reconstructed potential function.

[0139] At the same time, for the reconstructed potential function, calculate the threshold energy E required for the displacement of Fe atoms d , and compare it with the measured value to verify its usability. Optionally, calculate the vacancy formation energy E vac , the co-polymerization energy E coh etc. to verify the reconstructed potential function.

[0140] Specifically, taking a pure Fe target plate with a body-centered cubic (BCC) lattice as an example, set the model to the BCC structure. To reduce the possibility of self-interaction of interstitial atoms at the boundaries, the target plate is set to be non-cubic, with a size of or other larger sizes, and set the periodic boundary conditions in the x

[100] , y

[010] , and z

[001] directions of the target body. The model is as Figure 12 shown.

[0141] First, perform a relaxation calculation on this model. The time step can be set to 0.001 ps, and the Velocity-Verlet integration algorithm is used. The calculation temperature of the model can be set to 36 K, and the Berendsen thermostat is used for temperature control. Eventually, the model reaches a dynamic equilibrium process with relatively stable total energy.

[0142] After that, randomly select atoms to give them energy, and use the NVE ensemble for simulation for a duration of 6 ps. Perform Wigner-Seitz defect analysis and system potential energy judgment on the completed calculation model.

[0143] When calculating, calculate the atomic velocity magnitude v according to the energy value E:

[0144]

[0145] where E represents energy, with the unit of J; m represents the atomic mass, with the unit of kg. In this embodiment, it can be E = 1 keV = 1.602×10 -16J, the atom is an Fe atom, and its mass

[0146] Since it is necessary to calculate the threshold energies in three crystal directions, when the atomic velocity is of a certain magnitude, different atomic velocity vectors need to be set. The settings of the velocity in different crystal directions are shown in Table 1 below:

[0147] Table 1 Settings Table of Fe Atom Velocity Vectors

[0148]

[0149] The energy value is set to start from 0, and the above simulations are calculated every 2 eV. The calculation stops until point defects are detected by WS analysis and the system potential energy increases by more than 4 eV. The energy set at this time is the threshold energy E d 。

[0150] The calculation results of the threshold energy are shown in Table 2 below:

[0151] Table 2 Threshold Energy E of Fe Atom Displacement d (eV)

[0152]

[0153] It can be seen that the reconstructed potential function can correctly reflect some properties of Fe atoms in the BCC crystal.

[0154] Refer to Figure 13 , an embodiment of the present invention also provides a reconstruction system for the atomic interaction potential function, including a potential function to be reconstructed acquisition module 1001, an atomic interaction model construction module 1002, a transition potential function calculation module 1003, and a reconstructed potential function calculation module 1004, wherein:

[0155] The potential function to be reconstructed acquisition module 1001 is used to acquire the potential function to be reconstructed.

[0156] The atomic interaction model construction module 1002 is used to construct an atomic interaction model, and calculate the first force and potential energy results of the potential function to be reconstructed and the second force and potential energy results of the ZBL potential function through the atomic interaction model.

[0157] The transition potential function calculation module 1003 is used to smoothly connect the potential function to be reconstructed and the ZBL potential function to obtain a transition potential function and the third force and potential energy results of the transition potential function.

[0158] The reconstructed potential function calculation module 1004 is used to construct a table potential function, and reconstruct the potential function to be reconstructed, the ZBL potential function, and the transition potential function and the corresponding first force and potential energy results, second force and potential energy results, and third force and potential energy results according to the table potential function to obtain a reconstructed potential function.

[0159] It should be noted that since the reconstruction system of an atomic interaction potential function in this embodiment and the above-mentioned reconstruction method of an atomic interaction potential function are based on the same inventive concept, the corresponding content in the method embodiments is equally applicable to the device embodiments of the present invention and will not be elaborated herein.

[0160] Reference Figure 14 Another embodiment of the present invention further provides an electronic device. The electronic device 6000 can be any type of intelligent terminal, such as a mobile phone, a tablet computer, a personal computer, etc.

[0161] Specifically, the electronic device 6000 includes one or more control processors 6001 and a memory 6002. Figure 14 Taking one control processor 6001 and one memory 6002 as an example, the control processor 6001 and the memory 6002 can be connected through a bus or other means. Figure 14 Taking the connection through a bus as an example.

[0162] The memory 6002, as a non-transitory computer-readable storage medium, can be used to store non-transitory software programs, non-transitory computer-executable programs, and modules, such as program instructions / modules corresponding to an electronic device in the embodiments of the present invention.

[0163] The control processor 6001 executes various functional applications and data processing of a reconstruction method of an atomic interaction potential function by running the non-transitory software programs, instructions, and modules stored in the memory 6002, that is, implements the reconstruction method of an atomic interaction potential function in the above method embodiments.

[0164] The memory 6002 can include a program storage area and a data storage area. Among them, the program storage area can store an operating system and application programs required for at least one function; the data storage area can store data created by the use of a reconstruction method of an atomic interaction potential function, etc. In addition, the memory 6002 can include a high-speed random access memory, and can also include a non-transitory memory, such as at least one magnetic disk storage device, a flash memory device, or other non-transitory solid-state storage devices. In some embodiments, the memory 6002 can optionally include a memory remotely set relative to the control processor 6001, and these remote memories can be connected to the electronic device 6000 through a network. Examples of the above network include but are not limited to the Internet, an enterprise internal network, a local area network, a mobile communication network, and combinations thereof.

[0165] When one or more modules are stored in the memory 6002 and executed by the one or more control processors 6001, they execute the reconstruction method of an atomic interaction potential function in the above method embodiments, such as executing the above-describedFigures 1 to 7 Method steps.

[0166] As a non-transitory computer-readable storage medium, the memory can be used to store non-transitory software programs and non-transitory computer-executable programs. In addition, the memory may include high-speed random access memory, and may also include non-transitory memory, such as at least one magnetic disk storage device, a flash memory device, or other non-transitory solid-state storage devices. In some embodiments, the memory may optionally include a memory remotely disposed relative to the processor, and these remote memories can be connected to the processor through a network. Examples of the above networks include, but are not limited to, the Internet, an intranet, a local area network, a mobile communication network, and combinations thereof.

[0167] It should be noted that since an electronic device in this embodiment and the above method for reconstructing an atomic interaction potential function are based on the same inventive concept, the corresponding content in the method embodiments is equally applicable to the device embodiments of the present invention, and will not be elaborated herein.

[0168] An embodiment of the present invention further provides a computer-readable storage medium storing computer-executable instructions for executing: the method for reconstructing an atomic interaction potential function as described in the above embodiment.

[0169] It should be noted that since a computer-readable storage medium in this embodiment and the above method for reconstructing an atomic interaction potential function are based on the same inventive concept, the corresponding content in the method embodiments is equally applicable to the device embodiments of the present invention, and will not be elaborated herein.

[0170] Those of ordinary skill in the art can understand that all or some of the steps and systems disclosed in the above methods can be implemented as software, firmware, hardware, and their appropriate combinations. Some physical components or all physical components can be implemented as software executed by a processor, such as a central processing unit, a digital signal processor, or a microprocessor, or as hardware, or as an integrated circuit, such as an application specific integrated circuit. Such software can be distributed on a computer-readable medium, which can include a computer storage medium (or non-transitory medium) and a communication medium (or transitory medium). As is well known to those of ordinary skill in the art, the term computer storage medium includes volatile and non-volatile, removable and non-removable media implemented in any method or technology for storing data, such as computer-readable instructions, data structures, program modules, or other data. Computer storage media includes, but is not limited to, RAM, ROM, EEPROM, flash memory or other memory technologies, CD-ROM, digital versatile disks (DVDs) or other optical disk storage, magnetic cassettes, magnetic tape, magnetic disk storage or other magnetic storage devices, or any other medium that can be used to store the desired data and can be accessed by a computer. In addition, as is well known to those of ordinary skill in the art, a communication medium typically contains computer-readable instructions, data structures, program modules, or other data in a modulated data signal such as a carrier wave or other transmission mechanism, and can include any data delivery medium.

[0171] In the description of this specification, the descriptions referring to the terms "one embodiment", "some embodiments", "illustrative embodiments", "examples", "specific examples", or "some examples", etc. mean that the specific features, structures, materials, or characteristics described in connection with the embodiment or example are included in at least one embodiment or example of the present invention. In this specification, the schematic representations of the above terms do not necessarily refer to the same embodiment or example. Moreover, the specific features, structures, materials, or characteristics described can be combined in any one or more embodiments or examples in a suitable manner.

[0172] Although the embodiments of the present invention have been shown and described, those of ordinary skill in the art can understand that various changes, modifications, substitutions, and variations can be made to these embodiments without departing from the principles and spirit of the present invention. The scope of the present invention is defined by the claims and their equivalents.

Claims

1. A method for reconstructing atomic interaction potential functions, characterized in that: The reconstruction method of the atomic interaction potential function includes: Obtain the potential function to be reconstructed; Constructing an atomic interaction model, and calculating a first force and potential energy result of the potential function to be reconstructed and a second force and potential energy result of the ZBL potential function through the atomic interaction model; The potential function to be reconstructed is smoothly connected with the ZBL potential function to obtain the third force and potential energy results of the transition potential function and the transition potential function; the smooth connection of the potential function to be reconstructed with the ZBL potential function comprises the following steps: connecting the potential function to be reconstructed with the ZBL potential function in the form of a piecewise function to obtain a piecewise function to be smoothly transitioned; performing smooth transition on the piecewise function to be smoothly transitioned through a polynomial to obtain the transition potential function; Constructing a table potential function, and reconstructing the potential function to be reconstructed, the ZBL potential function, the transition potential function, and the corresponding first force and potential energy result, the second force and potential energy result, and the third force and potential energy result according to the table potential function to obtain a reconstructed potential function, wherein the potential function to be reconstructed, the ZBL potential function, the transition potential function, and the corresponding first force and potential energy result, the second force and potential energy result, and the third force and potential energy result according to the table potential function to obtain a reconstructed potential function comprises the following steps: Integrate the result of the table potential function with the first force and potential energy result, the second force and potential energy result, and the third force and potential energy result through a hybrid / overlay command to obtain an integrated result; Performing linear interpolation on the integration result through LAMMPS to obtain a reconstructed potential function result; The reconstructed potential function result is combined with the potential function to be reconstructed, the ZBL potential function, and the transition potential function in the form of piecewise functions to obtain the reconstructed potential function.

2. The method for reconstructing the atomic interaction potential function according to claim 1, characterized in that: The step of calculating the first force and potential energy result of the potential function to be reconstructed and the second force and potential energy result of the ZBL potential function by using the atomic interaction model comprises the following steps: Setting the atomic species and interatomic distances of the atomic interaction model; The first force and potential energy results are obtained by calculating the interatomic force and potential energy results of the potential function to be reconstructed under the atomic type and the atomic distance through the atomic interaction model; and the second force and potential energy results are obtained by calculating the interatomic force and potential energy results of the ZBL potential function under the atomic type and the atomic distance through the atomic interaction model.

3. The method for reconstructing the atomic interaction potential function according to claim 2, characterized in that: The step of setting the atomic types and interatomic distances of the atomic interaction model comprises the following steps: Setting the atomic species of the atomic interaction model; Setting a range threshold between the atoms, and setting a step size of a moving window at the range threshold; The interatomic distance is obtained by taking values ​​within the range threshold through the moving window.

4. The method for reconstructing the atomic interaction potential function according to claim 1, characterized in that: After constructing the table potential function and reconstructing the potential function to be reconstructed, the ZBL potential function, the transition potential function and the corresponding first force and potential energy result, the second force and potential energy result and the third force and potential energy result according to the table potential function to obtain the reconstructed potential function, the following steps are also included: The combined effect result is calculated by using the first force and potential energy result and the table potential function result; Comparing the joint action result with the reconstructed potential function result to obtain the calculation accuracy of the reconstructed potential function; Calculating the threshold energy required for atomic displacement in the reconstruction potential function, and comparing the threshold energy with the measured value to obtain an availability result; The evaluation result of the reconstruction potential function is calculated by using the calculation accuracy and the availability result.

5. The method for reconstructing the atomic interaction potential function according to claim 4, characterized in that: The step of calculating the threshold energy required for atomic displacement in the reconstruction potential function comprises the following steps: Setting a corresponding calculation model according to the atomic displacement; Atoms are randomly selected and given energy, and the energy given to the atoms is input into the calculation model to obtain the threshold energy.

6. A reconstruction system of atomic interaction potential function, characterized in that: The reconstruction system of the atomic interaction potential function includes: A potential function acquisition module to be reconstructed, used to obtain the potential function to be reconstructed; An atomic interaction model construction module, used to construct an atomic interaction model, and calculate the first force and potential energy results of the potential function to be reconstructed and the second force and potential energy results of the ZBL potential function through the atomic interaction model; A transition potential function calculation module is used to smoothly connect the potential function to be reconstructed and the ZBL potential function to obtain the third force and potential energy results of the transition potential function and the transition potential function; the smooth connection of the potential function to be reconstructed and the ZBL potential function comprises the following steps: connecting the potential function to be reconstructed and the ZBL potential function in the form of a piecewise function to obtain a piecewise function to be smoothly transitioned; performing smooth transition on the piecewise function to be smoothly transitioned through a polynomial to obtain the transition potential function; A reconstruction potential function calculation module is used to construct a table potential function, and reconstruct the potential function to be reconstructed, the ZBL potential function, the transition potential function and the corresponding first force and potential energy result, the second force and potential energy result and the third force and potential energy result according to the table potential function to obtain a reconstructed potential function, wherein the potential function to be reconstructed, the ZBL potential function, the transition potential function and the corresponding first force and potential energy result, the second force and potential energy result and the third force and potential energy result are reconstructed according to the table potential function to obtain a reconstructed potential function, comprising the following steps: Integrate the result of the table potential function with the first force and potential energy result, the second force and potential energy result, and the third force and potential energy result through a hybrid / overlay command to obtain an integrated result; Performing linear interpolation on the integration result through LAMMPS to obtain a reconstructed potential function result; The reconstructed potential function result is combined with the potential function to be reconstructed, the ZBL potential function, and the transition potential function in the form of piecewise functions to obtain the reconstructed potential function.

7. An electronic device, characterized in that: It includes at least one control processor and a memory for communicating with the at least one control processor; the memory stores instructions that can be executed by the at least one control processor, and the instructions are executed by the at least one control processor to enable the at least one control processor to perform the method for reconstructing the atomic interaction potential function as described in any one of claims 1 to 5.

8. A computer-readable storage medium, characterized in that: The computer-readable storage medium stores computer-executable instructions, and the computer-executable instructions are used to enable a computer to execute the method for reconstructing the atomic interaction potential function as described in any one of claims 1 to 5.

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