Method, device and medium for searching high-pressure stable phase structure of metal sulfide

Abstract

This invention provides a method, apparatus, device, and medium for searching high-pressure stable phase structures of metal sulfides, relating to the field of simulation and computation technology. The method includes: acquiring candidate steady-state structures of metal sulfides under different conditions; performing relaxation optimization and self-consistent field calculations on the candidate steady-state structures to obtain a high-symmetry stable crystal structure; and calculating the phase transition energy and constructing a phase diagram for the high-symmetry stable crystal structure to obtain high-temperature and high-pressure phase diagram data. This invention can systematically and accurately obtain high-temperature and high-pressure phase diagram data, clearly and intuitively presenting the phase transition correlation laws of metal sulfides under high-temperature and high-pressure conditions, providing scientific and effective data support for the research on high-pressure stable phases of metal sulfides.

Description

Technical Field

[0001] This invention relates to the field of simulation computing technology, and more specifically, to a method, apparatus, equipment, and medium for searching the high-pressure stable phase structure of metal sulfides. Background Technology

[0002] Transition metal sulfides and selenides have attracted much attention in the semiconductor and applied technology fields due to their excellent interlayer coupling effect, stability, conductivity, and optoelectronic semiconductor properties. In recent years, related research has explored their physical properties in depth through experiments and simulations. For example, hexagonal nias-type single-crystal NiS and NiSe were successfully synthesized using a hydrothermal method, and XRD experiments confirmed that both possess a trigonal R3m structure, exhibiting good metallic conductivity. Further research shows that the structure of goethite NiS changes under high pressure: β-NiS is a stable phase at room temperature, while nias-type NiS is unstable under high pressure. Furthermore, kinetic and thermodynamic competition can lead to the formation of both hexagonal and rhombic structures in NiSe. In terms of simulations, DFT and DFT+U methods have been used to study the electronic, magnetic, and elastic properties of hexagonal NiS and to explore its defect behavior during phase transitions. Meanwhile, crystal structure search and dynamic evolution prediction techniques, especially in structure prediction under extreme conditions, have shown significant advantages and efficiency, providing important support for revealing the structural evolution of materials under high pressure and other conditions.

[0003] However, existing technologies have not sufficiently studied the crystal structure evolution of transition metal sulfides and selenides (NiS, NiSe) under ultra-high pressure and ultra-high temperature extreme conditions. The stable phase structure types and continuous evolution characteristics under high pressure of 0~300GPa are not clearly defined, and there is a lack of systematic phase diagram data in the temperature and pressure range of 0~300GPa and 0~2000K. At the same time, the research on the mechanical properties and electronic physical properties of their high-pressure stable phases is relatively fragmented, and the results of single crystal structure prediction algorithms lack verification. There is no standardized scheme for the calculation parameters of crystal structure optimization, resulting in insufficient reliability and accuracy of simulation calculation results, making it difficult to support the design and synthesis of new functional materials. Summary of the Invention

[0004] The problem addressed by this invention is how to search for stable phase structures of metal sulfides under extreme conditions.

[0005] To address the aforementioned problems, this invention provides a method, apparatus, equipment, and medium for searching the high-pressure stable phase structure of metal sulfides.

[0006] In a first aspect, the present invention provides a method for searching the high-pressure stable phase structure of metal sulfides, comprising: Obtain candidate steady-state structures of metal sulfides under different conditions; Relaxation optimization and self-consistent field calculations were performed on the candidate steady-state structure to obtain a highly symmetric stable crystal structure. Phase transition energy calculation and phase diagram construction were performed on the highly symmetric and stable crystal structure to obtain high-temperature and high-pressure phase diagram data.

[0007] Optionally, the relaxation optimization and self-consistent field calculation of the candidate steady-state structure to obtain a highly symmetric stable crystal structure includes: The prediction parameters are set, and the crystal structure is predicted by the crystal structure search algorithm. During the prediction process, the calculation parameters are set, and the relaxation optimization and self-consistent field calculation are performed by the generalized gradient approximation method to obtain the high symmetry stable crystal structure.

[0008] Optionally, the step of calculating the phase transition energy and constructing the phase diagram for the highly symmetric stable crystal structure to obtain high-temperature and high-pressure phase diagram data includes: Based on the quasi-harmonic approximation method, the PHASEGO program is used to calculate the phase transition energy and construct the phase diagram for the high-symmetry stable crystal structure, thereby obtaining the high-temperature and high-pressure phase diagram data, which includes the high-temperature and high-pressure phase diagram and phase transition energy data.

[0009] Optionally, obtaining candidate steady-state structures of metal sulfides under different conditions includes: The candidate steady-state structure is obtained by cross-validation using at least two crystal structure prediction algorithms based on density functional theory.

[0010] Optionally, the method for searching the high-pressure stable phase structure of metal sulfides further includes: Mechanical properties of the highly symmetric and stable crystal structure were calculated to obtain elastic data.

[0011] Optionally, the method for searching the high-pressure stable phase structure of metal sulfides further includes: The electronic structure characteristics and physical properties of the highly symmetric and stable crystal structure were demonstrated and analyzed, and the visualization results were obtained.

[0012] Optionally, the visualization results include at least one of phonon dispersion curves, phonon density of states, band structure, density of states, and electronic localization function.

[0013] Secondly, the present invention provides a high-pressure stable phase structure search device for metal sulfides, comprising: The acquisition module is used to acquire candidate steady-state structures of metal sulfides under different conditions; A stabilization module is used to perform relaxation optimization and self-consistent field calculation on the candidate steady-state structure to obtain a highly symmetric stable crystal structure. The module is used to calculate the phase transition energy and construct the phase diagram of the highly symmetric and stable crystal structure to obtain high-temperature and high-pressure phase diagram data.

[0014] Thirdly, the present invention provides an electronic device, including a memory and a processor; The memory is used to store computer programs; The processor is configured to, when executing the computer program, implement the high-pressure stable phase structure search method for metal sulfides as described in the first aspect.

[0015] Fourthly, the present invention provides a computer-readable storage medium storing a computer program that, when executed by a processor, implements the high-pressure stable phase structure search method for metal sulfides as described in the first aspect.

[0016] The beneficial effects of the method, apparatus, equipment, and medium for searching the high-pressure stable phase structure of metal sulfides of the present invention are: First, obtaining candidate steady-state structures of metal sulfides under different conditions provides a comprehensive and rich structural foundation for subsequent research on high-pressure stable phases, avoiding the one-sidedness of subsequent analysis results due to the lack of candidate structures, and providing sufficient research objects for subsequent structure screening and verification. Based on these candidate steady-state structures, relaxation optimization and self-consistent field calculations can effectively eliminate unstable structures and accurately screen out highly symmetric stable crystal structures. This provides an accurate and reliable core research carrier for subsequent phase transition energy calculations and phase diagram construction, ensuring the effectiveness and scientific rigor of subsequent calculations and analyses from the perspective of research objects. Using the obtained highly symmetric stable crystal structures as a basis for phase transition energy calculations and phase diagram construction, we can systematically and accurately obtain high-temperature and high-pressure phase diagram data, clearly and intuitively presenting the phase transition correlation laws of metal sulfides under high-temperature and high-pressure conditions, providing scientific and effective data support for the research on high-pressure stable phases of metal sulfides. Attached Figure Description

[0017] Figure 1 A schematic flowchart illustrating the high-pressure stable phase structure search method for metal sulfides provided in this embodiment of the invention; Figure 2 A schematic diagram of the crystal structure of NiS under different pressures provided in an embodiment of the present invention; Figure 3 A schematic diagram of the NiSe crystal structure under different pressures provided in an embodiment of the present invention; Figure 4 A schematic diagram showing the enthalpy difference of several NiS and NiSe structures relative to the R3m structure at 0 k, provided for embodiments of the present invention; Figure 5 High-temperature and high-pressure phase diagrams of NiS and NiSe compounds provided in embodiments of the present invention; Figure 6 A schematic diagram illustrating the volume compression ratio of several NiS and NiSe structures under different pressures, provided in embodiments of the present invention. Figure 7 A schematic diagram showing the bulk modulus (B), shear modulus (G), and Young's modulus (E) of several NiS and NiSe structures under different pressures, provided in the embodiments of the present invention; Figure 8 A schematic diagram showing the phonon dispersion curves (left) and phonon density of states (right) of several NiS structures under different pressures at 0K, provided for embodiments of the present invention; Figure 9 A schematic diagram showing the phonon dispersion curves (left) and phonon density of states (right) of several NiSe structures under different pressures at 0K, provided for embodiments of the present invention; Figure 10 A schematic diagram of the band structure (left) and density of states (right) of several NiS structures under different pressures at 0K, provided for embodiments of the present invention; Figure 11 A schematic diagram of the band structure (left) and density of states (right) of NiSe at different pressures at 0K, provided for embodiments of the present invention; Figure 12 A schematic diagram showing the contours of the electron localization function of NiS under different planes and different pressures, provided in an embodiment of the present invention; Figure 13 A schematic diagram showing the contours of the electron localization function of NiSe under different planes and different pressures, provided in an embodiment of the present invention; Figure 14 A schematic diagram of the structure of the high-pressure stable phase structure search device for metal sulfides provided in an embodiment of the present invention; Figure 15 This is a schematic diagram of the structure of an electronic device provided in an embodiment of the present invention. Detailed Implementation

[0018] To make the above-mentioned objects, features, and advantages of the present invention more apparent and understandable, specific embodiments of the present invention will be described in detail below with reference to the accompanying drawings. Although some embodiments of the present invention are shown in the drawings, it should be understood that the present invention can be implemented in various forms and should not be construed as limited to the embodiments set forth herein. Rather, these embodiments are provided to provide a more thorough and complete understanding of the present invention. It should be understood that the accompanying drawings and embodiments of the present invention are for illustrative purposes only and are not intended to limit the scope of protection of the present invention.

[0019] It should be understood that the various steps described in the method embodiments of the present invention may be performed in different orders and / or in parallel. Furthermore, the method embodiments may include additional steps and / or omit the steps shown. The scope of the present invention is not limited in this respect.

[0020] The term "comprising" and its variations as used herein are open-ended, meaning "including but not limited to"; the term "based on" means "at least partially based on"; the term "one embodiment" means "at least one embodiment"; the term "another embodiment" means "at least one additional embodiment"; the term "some embodiments" means "at least some embodiments"; and the term "optionally" means "optional embodiments". Definitions of other terms will be given in the following description. It should be noted that the concepts of "first," "second," etc., mentioned in this invention are used only to distinguish different devices, modules, or units, and are not intended to limit the order of functions performed by these devices, modules, or units or their interdependencies.

[0021] It should be noted that the terms "a" and "a plurality of" used in this invention are illustrative rather than restrictive. Those skilled in the art should understand that, unless otherwise expressly indicated in the context, they should be understood as "one or more".

[0022] The names of the messages or information exchanged between the multiple devices in the embodiments of the present invention are for illustrative purposes only and are not intended to limit the scope of these messages or information.

[0023] like Figure 1 As shown, an embodiment of the present invention provides a method for searching the high-pressure stable phase structure of metal sulfides, comprising: To obtain candidate steady-state structures of metal sulfides under different conditions.

[0024] Specifically, different conditions refer to the different external environmental conditions, such as pressure and temperature, experienced by metal sulfides. Candidate stable-state structures are the stable or metastable crystal structures that may exist in metal sulfides under various conditions. Through specialized structure search methods, the crystal structures of metal sulfides under different pressures and temperatures can be comprehensively explored to obtain the corresponding candidate stable-state structures. This embodiment, as the starting point of the entire high-pressure stable phase structure search method for metal sulfides, has no pre-association steps. Its output candidate stable-state structures are the foundational research objects for all subsequent structure processing and analysis steps, providing a core carrier for subsequent operations. This embodiment comprehensively covers the potential crystal structures of metal sulfides under different conditions, avoiding the one-sidedness of subsequent high-pressure stable phase search results due to the lack of candidate structures, and laying the foundation for accurate screening of stable crystal structures from the perspective of the research object.

[0025] Relaxation optimization and self-consistent field calculations were performed on the candidate steady-state structure to obtain a highly symmetric stable crystal structure.

[0026] Specifically, relaxation optimization involves structural relaxation processing of the acquired candidate steady-state structures to eliminate unstable structural components. Self-consistent field calculation uses quantum mechanics-related computational methods to perform self-consistent energy and structure calculations on the candidate steady-state structures. A high-symmetry stable crystal structure is a metal sulfide crystal structure that, after relaxation optimization and self-consistent field calculation, possesses high symmetry characteristics and can exist stably under corresponding conditions. This embodiment can accurately eliminate invalid and unstable structures from numerous candidate steady-state structures, selecting crystal structures with high symmetry and high stability, effectively improving the accuracy and scientific rigor of subsequent phase diagram construction and phase transition analysis.

[0027] Phase transition energy calculation and phase diagram construction were performed on the highly symmetric and stable crystal structure to obtain high-temperature and high-pressure phase diagram data.

[0028] Specifically, phase transition energy calculation is a quantitative solution to the energy changes of highly symmetric stable crystal structures under extreme conditions of high temperature and high pressure during phase transitions. Phase diagram construction is based on the results of phase transition energy calculation to draw phase change maps of metal sulfides under high temperature and high pressure conditions. High temperature and high pressure phase diagram data is a general term for the phase transition energy related data of metal sulfides and the high temperature and high pressure phase change maps. This embodiment takes highly symmetric stable crystal structures as the research object, completes the phase transition energy calculation and phase diagram construction operations, and finally integrates the high temperature and high pressure phase diagram data. This is the final analysis step of the entire high pressure stable phase structure search method for metal sulfides, providing direct and effective data support for related research on high pressure stable phases of metal sulfides and the design of new functional materials.

[0029] In this embodiment, candidate steady-state structures of metal sulfides under different conditions are first obtained. This provides a comprehensive and rich structural foundation for subsequent research on high-pressure stable phases, avoiding the one-sidedness of subsequent analysis results due to the lack of candidate structures, and providing sufficient research objects for subsequent structure screening and verification. Based on the candidate steady-state structures, relaxation optimization and self-consistent field calculations can be carried out to effectively eliminate unstable structures and accurately screen out high-symmetry stable crystal structures. This provides an accurate and reliable core research carrier for subsequent phase transition energy calculations and phase diagram construction, ensuring the effectiveness and scientific nature of subsequent calculation and analysis work from the perspective of research objects. Based on the obtained high-symmetry stable crystal structures, phase transition energy calculations and phase diagram construction can systematically and accurately obtain high-temperature and high-pressure phase diagram data, clearly and intuitively presenting the phase transition correlation laws of metal sulfides under high-temperature and high-pressure conditions, providing scientific and effective data support for the relevant research on high-pressure stable phases of metal sulfides.

[0030] Optionally, the relaxation optimization and self-consistent field calculation of the candidate steady-state structure to obtain a highly symmetric stable crystal structure includes: The prediction parameters are set, and the crystal structure is predicted by the crystal structure search algorithm. During the prediction process, the calculation parameters are set, and the relaxation optimization and self-consistent field calculation are performed by the generalized gradient approximation method to obtain the high symmetry stable crystal structure.

[0031] Specifically, the prediction parameters include the pressure range of the metal sulfide, the number of formalized units, the number of atoms in the chemical composition unit formula, the number of search-generated structures, and the number of structures generated per generation. The crystal structure search algorithm is a dedicated algorithm suitable for predicting the crystal structure of metal sulfides. The calculation parameters include the energy cutoff point and the k-point grid spacing. The generalized gradient approximation method is the Perdew-Burke-Ernzerh GGA-PBE method. First, prediction parameters are set for the target metal sulfides NiS and NiSe. The pressure range of 0–300 GPa is defined and pressure nodes are divided in 50 GPa intervals. The number of formalized units is set to 1–4 grids. The number of atoms in the fixed chemical composition unit formulas for Ni, S, and Se are set to 2, 4, 6, and 8, respectively. Each formalized unit is set to search for 50 generations, generating 30 structures per generation. The crystal structure search algorithm is used to predict the crystal structure of the candidate steady-state structures. During the prediction process, an energy cutoff point of 520 eV and a grid spacing of 2π × 0.03 Å are set. The Monkhorst-Packk grid spacing and two computational parameters were used. The GGA-PBE generalized gradient approximation method was employed, combined with the PAW pseudopotentials of Ni, S, and Se atoms, to calculate the electron-ion nucleus interactions with valence electron configurations of 3d⁸ 4s², 3s² 3p⁴, and 4s² 4p⁴, respectively. Relaxation optimization and self-consistent field calculations were performed on the candidate steady-state structures using VASP software, ultimately yielding a high-symmetry stable crystal structure. The specific parameters of this structure are shown in Table 1 (Crystal Structure Parameters of NiS with Different Symmetries under Different Pressures) and Table 2 (Crystal Structure Parameters of NiSe with Different Symmetries under Different Pressures). The crystal structure morphology can be obtained through the attached... Figure 2 Appendix Figure 3 The exhibition includes... Figure 2 This is a schematic diagram of the NiS crystal structure under different pressures. The light blue and yellow spheres in the diagram represent Ni and S atoms, respectively. Figure 2 a1-a4 are triangular R3m(160) structures at 0 GPa, with appended... Figure 2 b1-b4 are face-centered cubic Fm¯3m(225) structures at 30 GPa, with appended... Figure 2 c1-c4 are orthogonal Cmcm(63) structures at 70 GPa, with appended... Figure 2 d1-d4 are orthogonal Pnma(62) structures at 150 GPa, with appended... Figure 2 e1-e4 are orthogonal Pmmn(59) structures at 220 GPa, with appended... Figure 2 f1-f4 are triangular R¯3m(166) structures at 250 GPa; Appendix Figure 3 This is a schematic diagram of the NiSe crystal structure under different pressures. The light blue and orange spheres in the diagram represent Ni and Se atoms, respectively. Figure 3 a1-a4 are triangular R3m(160) structures at 0 GPa, with appended... Figure 3 b1-b4 are face-centered cubic Fm¯3m(225) structures at 20 GPa, with appended... Figure 3 c1-c4 are orthogonal Pmmn(59) structures at 50 GPa, with appended... Figure 3 d1-d4 are tetragonal P4 / nmm(129) structures at 120 GPa, with appended... Figure 3 e1-e4 are orthogonal Cmcm(63) structures at 180 GPa, with appended... Figure 3 f1-f4 represent body-centered cubic Pm¯3m(221) structures at 250 GPa. In this embodiment, the setting of prediction parameters defines a clear range and standard for the execution of the crystal structure search algorithm, and the setting of calculation parameters provides a precise calculation basis for the implementation of the generalized gradient approximation method. The prediction process of the crystal structure search algorithm and the relaxation optimization and self-consistent field calculation of the generalized gradient approximation method are carried out synchronously and cooperate with each other to jointly complete the optimization and screening of candidate steady-state structures. Through the operation of this embodiment, the prediction and optimization process of crystal structures is made more targeted and accurate. The accurate calculation of PAW pseudopotential and valence electron configuration ensures the calculation accuracy of relaxation optimization and self-consistent field calculation. The preset multi-dimensional parameters allow the search process to fully cover metal sulfide structures under different pressures. The final high-symmetry stable crystal structure has clear and detailed parameter support. The stability and symmetry of the structure have been verified by accurate calculation, providing a high-precision research object for subsequent phase transition energy calculation and phase diagram construction.

[0032] Table 1. Crystal structure parameters of NiS with different symmetries under different pressures

[0033] Table 2 Crystal structure parameters of NiSe with different symmetries under different pressures

[0034] Optionally, the step of calculating the phase transition energy and constructing the phase diagram for the highly symmetric stable crystal structure to obtain high-temperature and high-pressure phase diagram data includes: Based on the quasi-harmonic approximation method, the PHASEGO program is used to calculate the phase transition energy and construct the phase diagram for the high-symmetry stable crystal structure, thereby obtaining the high-temperature and high-pressure phase diagram data, which includes the high-temperature and high-pressure phase diagram and phase transition energy data.

[0035] Specifically, the quasi-harmonic approximation method, also known as the QHA method, and the PHASEGO program, a phase global optimization program, are used. The high-temperature and high-pressure phase diagram data specifically includes two categories: high-temperature and high-pressure phase diagrams and phase transition energy data. This embodiment takes the obtained high-symmetry stable crystal structure as the research object. Based on the quasi-harmonic approximation method, the PHASEGO program is directly called to sequentially perform quantitative calculations of phase transition energy and draw high-temperature and high-pressure phase diagrams for this type of crystal structure. Finally, high-temperature and high-pressure phase diagram data containing phase transition energy data and the high-temperature and high-pressure phase diagram are integrated. The phase transition energy data can be obtained through appendices. Figure 4 Display, with Figure 4 This diagram illustrates the enthalpy difference between several NiS and NiSe structures relative to the R3m structure at 0K. Figure 4 a represents the enthalpy difference change of NiS, with... Figure 4 b represents the enthalpy difference change of NiSe. The high-temperature and high-pressure phase diagram can be obtained by referring to the attached diagram. Figure 5 Display, with Figure 5 High-temperature and high-pressure phase diagrams for NiS and NiSe are attached. Figure 5 a represents the phase change of NiS under different pressures and temperatures, with appended... Figure 5 b represents the phase change of NiSe under different pressures and temperatures. In this embodiment, the quasi-harmonic approximation method is the core theoretical basis for the PHASEGO program to calculate phase transition energy and construct phase diagrams. The PHASEGO program is a dedicated tool for implementing the quasi-harmonic approximation method. The two rely on each other to complete the acquisition of high-temperature and high-pressure phase diagram data. Through the operation of this embodiment, relying on the theoretical support of the quasi-harmonic approximation method and the professional calculation capabilities of the PHASEGO program, it is possible to achieve accurate quantitative calculation of the phase transition energy of metal sulfides and scientific drawing of high-temperature and high-pressure phase diagrams. The obtained high-temperature and high-pressure phase diagram data can clearly and intuitively reflect the phase transition laws and energy change characteristics of metal sulfides in the range of 0~300GPa and 0~2000K, and the accuracy and professionalism of the data are effectively guaranteed.

[0036] Optionally, obtaining candidate steady-state structures of metal sulfides under different conditions includes: The candidate steady-state structure is obtained by cross-validation using at least two crystal structure prediction algorithms based on density functional theory.

[0037] Specifically, density functional theory (DFT) is the core theoretical foundation for crystal structure prediction. The crystal structure prediction algorithm is based on DFT and is applicable to the search for metal sulfide crystal structures. Cross-validation involves simultaneously searching and predicting the crystal structure of the same metal sulfide using at least two algorithms. Mutual verification of results between algorithms ensures the comprehensiveness and accuracy of candidate steady-state structures. This embodiment selects CALYPSO software and the MUSE package, both based on density functional theory, as crystal structure prediction algorithms. The chemical composition, number of atoms, and initial assumed unit volume of the target metal sulfides NiS and NiSe are used as input conditions. Under different pressures and at 0K, both algorithms are used simultaneously to explore the crystal structures of NiS and NiSe. Cross-validation of the results from the two algorithms eliminates invalid structural results, and the results are integrated to obtain candidate steady-state structures of the metal sulfide under different conditions, covering both stable and metastable crystal structures. Since the two crystal structure prediction algorithms are based on the same density functional theory, they are executed simultaneously and their results are mutually verified. This cross-validation operation is crucial throughout the entire crystal structure exploration process and is a key step in ensuring the quality of candidate steady-state structures. By employing at least two crystal structure prediction algorithms based on DFT theory for cross-validation in this embodiment, the search blind spots caused by a single algorithm can be effectively avoided, making the obtained candidate steady-state structures more comprehensive. At the same time, by cross-validating the results between algorithms, erroneous and invalid structural results are eliminated, improving the accuracy of candidate steady-state structures and providing high-quality research objects for subsequent structure optimization.

[0038] Optionally, the method for searching the high-pressure stable phase structure of metal sulfides further includes: Mechanical properties of the highly symmetric and stable crystal structure were calculated to obtain elastic data.

[0039] Specifically, mechanical property calculation refers to the quantitative calculation of the elastic-related properties of metal sulfide crystal structures. Elastic data includes the elastic constants and elastic modulus of metal sulfides, and can also be extended to include derivative data related to elasticity, such as volume compressibility ratio. This embodiment uses the obtained high-symmetry stable crystal structure as the research object. Using the ElasTools software package and the high-pressure corrected stress-strain method, the mechanical properties of the high-symmetry stable crystal structures of NiS and NiSe are calculated. Elastic constants, bulk modulus, shear modulus, Young's modulus, and other elastic data of the two metal sulfides under different pressures are obtained. The specific parameters of the elastic constants of NiSe are shown in Table 3, which shows the lattice parameters a, b, c and the elastic constant Cij (GPa) of NiSe under different pressures P (GPa). Volume compressibility ratio data can be obtained from the attached table. Figure 6 Display, with Figure 6 Schematic diagrams showing the volume compressibility of several NiS and NiSe structures under different pressures are attached. Figure 6a represents the change in the volume compressibility of NiS, with appended data. Figure 6 b represents the change in the bulk compressibility of NiSe. Data for bulk modulus, shear modulus, and Young's modulus can be found in the appendix. Figure 7 Display, with Figure 7 Schematic diagrams showing the bulk modulus (B), shear modulus (G), and Young's modulus (E) of several NiS and NiSe structures under different pressures, with attached diagrams. Figure 7 a represents the change in the modulus of NiS, with appended values. Figure 7 b represents the modulus change of NiSe. This embodiment focuses solely on highly symmetric stable crystal structures, providing a further in-depth analysis of their physical properties without any subsequent directly related steps. Through this implementation, using the dedicated ElasTools software package and the high-pressure corrected stress-strain method, precise quantitative calculations of the elastic properties of high-pressure stable phases of metal sulfides can be achieved. The obtained elastic data clearly reflects the mechanical stability and elastic characteristics of stable metal sulfide phases under different pressures, filling a data gap in the research of the mechanical properties of high-pressure stable phases of metal sulfides and providing a reference for the design and synthesis of novel functional materials.

[0040] Table 3. Lattice parameters a, b, c and elastic constant Cij (GPa) of NiSe under different pressures P (GPa).

[0041] Optionally, the method for searching the high-pressure stable phase structure of metal sulfides further includes: The electronic structure characteristics and physical properties of the highly symmetric and stable crystal structure were demonstrated and analyzed, and the visualization results were obtained.

[0042] Specifically, electronic structure characteristics refer to the electronic energy levels, electron distribution, and other related features of the metal sulfide crystal structure; physical properties refer to phonon and conductivity properties related to the electronic structure; demonstration analysis refers to the visualization processing and analysis of the electronic structure characteristics and physical properties of metal sulfides using professional visualization software; and visualization results refer to the presentation of electronic structure characteristics and physical properties in visual forms such as spectra and contour maps. This embodiment uses the obtained high-symmetry stable crystal structure as the research object, employs professional visualization software to extract and analyze the electronic structure characteristics and physical properties of NiS and NiSe high-symmetry stable crystal structures, and presents the analysis results in visual forms such as spectra and contour maps, ultimately obtaining the corresponding visualization results. This embodiment uses the high-symmetry stable crystal structure as the sole processing object, and is a visualization analysis of the electronic structure and physical properties of the high-symmetry stable crystal structure. Its analysis results can complement the elastic data obtained in another embodiment, jointly improving the performance research of high-pressure stable phases of metal sulfides. By using the methods described in this embodiment, the electronic structure characteristics and physical properties of high-pressure stable phases of metal sulfides are transformed into visual results with the help of visualization software. This makes the originally abstract electronic structure and physical properties more intuitive and easier to understand, enabling researchers to quickly and clearly grasp the electronic and physical characteristics of high-pressure stable phases of metal sulfides, and improving the readability and dissemination of research results.

[0043] Optionally, the visualization results include at least one of phonon dispersion curves, phonon density of states, band structure, density of states, and electronic localization function.

[0044] Specifically, the phonon dispersion curve reflects the change of phonon frequency with wave vector in a metal sulfide crystal; the phonon density of states is a spectrum reflecting the phonon density of states distribution in a metal sulfide crystal; the band structure is a curve reflecting the electronic energy level distribution in a metal sulfide crystal; the density of states is a spectrum reflecting the electronic density of states distribution in a metal sulfide crystal; and the electron localization function is a contour map reflecting the electron distribution positions in a metal sulfide crystal. This embodiment uses the obtained high-symmetry stable crystal structure as the research object and employs professional visualization software to demonstrate and analyze its electronic structure characteristics and physical properties. The final visualization results include at least one of the following: phonon dispersion curve, phonon density of states, band structure, density of states, and electron localization function. The phonon dispersion curve and phonon density of states of NiS can be obtained through the attached... Figure 8 Display, with Figure 8 Phonon dispersion curves (left) and phonon density of states (right) of several NiS structures at different pressures at 0K, covering different pressure nodes from 0 GPa to 250 GPa. (The image shows the attached...) Figure 8 The triangle R3m(160) with a = 0 GPa, attached. Figure 8 b is the face-centered cubic Fm¯3m(225) at 30 GPa, attached Figure 8Orthogonal Cmcm(63) when c is 70 GPa, Appendix Figure 8 Orthogonal Pnma(62) with d=150GPa, appended Figure 8 Orthogonal Pmmn(59) when e is 220 GPa, Appendix Figure 8 The trigonometric R¯3m(166) at f = 250 GPa; the phonon dispersion curve and phonon density of states of NiSe can be obtained by attaching... Figure 9 Display, with Figure 9 Phonon dispersion curves (left) and phonon density of states (right) of several NiSe structures at different pressures at 0K, covering different pressure nodes from 0 GPa to 250 GPa. (The image shows the attached...) Figure 9 The triangle R3m(160) with a = 0 GPa, attached. Figure 9 b is the face-centered cubic Fm¯3m(225) at 20 GPa, attached Figure 9 orthogonal Pmmn(59) at c = 50 GPa, appendix Figure 9 Tetragonal P4 / nmm(129) at d = 120 GPa, Appendix Figure 9 Orthogonal Cmcm(63) when e is 180 GPa, Appendix Figure 9 The body-centered cubic Pm¯3m(221) at f = 250 GPa; the band structure and density of states of NiS can be obtained by attaching... Figure 10 Display, with Figure 10 The image shows the band structure (left) and density of states (right) of several NiS structures under different pressures at 0K, covering pressure nodes from 0 GPa to 250 GPa. (The image includes a section on...) Figure 10 The triangle R3m(160) with a = 0 GPa, attached. Figure 10 b is the face-centered cubic Fm¯3m(225) at 30 GPa, attached Figure 10 Orthogonal Cmcm(63) when c is 70 GPa, Appendix Figure 10 Orthogonal Pnma(62) with d=150GPa, appended Figure 10 Orthogonal Pmmn(59) when e is 220 GPa, Appendix Figure 10 The body-centered cubic triangle R¯3m(166) at f = 250 GPa; the band structure and density of states of NiSe can be obtained by attaching... Figure 11 Display, with Figure 11 The image shows the band structure (left) and density of states (right) of several NiSe structures under different pressures at 0K, covering pressure nodes from 0 GPa to 250 GPa. (The image includes a section on...) Figure 11 The triangle R3m(160) with a = 0 GPa, attached. Figure 11 b is the face-centered cubic Fm¯3m(225) at 20 GPa, attached Figure 11 orthogonal Pmmn(59) at c = 50 GPa, appendix Figure 11Tetragonal P4 / nmm(129) at d = 120 GPa, Appendix Figure 11 Orthogonal Cmcm(63) when e is 180 GPa, Appendix Figure 11 The body-centered cubic Pm¯3m(221) at f = 250 GPa; the electron localization function of NiS can be obtained through the appended Figure 12 Display, with Figure 12 The image shows the profiles of the electron localization function of NiS under different planes and pressures, with an isosurface saturation level of 0.80, covering different pressure nodes from 0 GPa to 250 GPa. (The image includes...) Figure 12 The triangle with radius R3m160 when a is 0 GPa; Appendix Figure 12 Face-centered cubic Fm¯3m225 at 30 GPa; Appendix Figure 12 Orthogonal Cmcm63 when c is 70 GPa; Appendix Figure 12 Orthogonal Pnma62 with d=150GPa; Appendix Figure 12 When e is 220 GPa, orthogonal Pmmn59; Appendix Figure 12 The trigonometric R¯3m166 at f = 250 GPa. The electron localization function of NiSe can be obtained by attaching... Figure 13 Display, with Figure 13 The image shows the profiles of the electron localization function of NiSe under different planes and pressures, with an isosurface saturation level of 0.80, covering different pressure nodes from 0 GPa to 250 GPa. (The image includes...) Figure 13 'a' represents the triangle R3m160 at 0 GPa; Appendix Figure 13 b represents a face-centered cubic Fm¯3m225 structure at 20 GPa; Appendix Figure 13 c represents the orthogonal Pmmn59 structure at 50 GPa; Appendix Figure 13 d represents the structure of tetragonal P4 / nmm129 at 120 GPa; Appendix Figure 13 e represents the orthogonal Cmcm63 at 180 GPa; Appendix Figure 13f represents the body-centered cubic Pm¯3m221 structure at 250 GPa. In this embodiment, phonon dispersion curves, phonon density of states, band structure, density of states, and electronic localization functions are complementary visualization result types, reflecting the electronic structure characteristics and physical properties of metal sulfides from different dimensions such as phonons, electronic energy levels, and electron distribution. The analysis processes of each visualization result are independent, and at least one can be selected for presentation according to research needs. Through the operation of this implementation method, the visualization results are concretized into multiple types such as phonon dispersion curves and phonon density of states, which can accurately and intuitively present the electronic structure characteristics and physical properties of high-pressure stable phases of metal sulfides from different dimensions and angles. Researchers can select the corresponding visualization results for analysis according to actual research needs, making the study of electronic structure and physical properties more targeted. At the same time, multiple types of visualization results can also complement each other, comprehensively showing the electronic and physical characteristics of high-pressure stable phases of metal sulfides, and providing richer and more detailed visualization data support for related research.

[0045] like Figure 14 As shown, an embodiment of the present invention provides a high-pressure stable phase structure search device for metal sulfides, comprising: The acquisition module is used to acquire candidate steady-state structures of metal sulfides under different conditions; A stabilization module is used to perform relaxation optimization and self-consistent field calculation on the candidate steady-state structure to obtain a highly symmetric stable crystal structure. The module is used to calculate the phase transition energy and construct the phase diagram of the highly symmetric and stable crystal structure to obtain high-temperature and high-pressure phase diagram data.

[0046] like Figure 15 As shown, an electronic device 1500 provided in this embodiment of the invention includes a memory 1510 and a processor 1520; the memory 1510 is used to store a computer program; the processor 1520 is used to implement the metal sulfide high-pressure stable phase structure search method as described above when the computer program is executed.

[0047] Alternatively, an electronic device 1500 includes a memory 1510 and a processor 1520 coupled to the memory 1510; the memory 1510 is configured to store a computer program; the processor 1520 is configured to perform the following operations when the computer program is executed: Obtain candidate steady-state structures of metal sulfides under different conditions; Relaxation optimization and self-consistent field calculations were performed on the candidate steady-state structure to obtain a highly symmetric stable crystal structure. Phase transition energy calculation and phase diagram construction were performed on the highly symmetric and stable crystal structure to obtain high-temperature and high-pressure phase diagram data.

[0048] This invention provides a computer-readable storage medium storing a computer program. When the computer program is executed by a processor, it implements the high-pressure stable phase structure search method for metal sulfides as described above.

[0049] Alternatively, a non-volatile computer-readable storage medium storing a computer program that, when executed by a processor, causes the processor to perform the following operations: Obtain candidate steady-state structures of metal sulfides under different conditions; Relaxation optimization and self-consistent field calculations were performed on the candidate steady-state structure to obtain a highly symmetric stable crystal structure. Phase transition energy calculation and phase diagram construction were performed on the highly symmetric and stable crystal structure to obtain high-temperature and high-pressure phase diagram data.

[0050] Electronic device 1500, which can serve as a server or client of the present invention, is described below as an example of a hardware device applicable to various aspects of the present invention. Electronic device 1500 is intended to represent various forms of digital electronic computer devices, such as laptop computers, desktop computers, workstations, personal digital assistants, servers, blade servers, mainframe computers, and other suitable computers. Electronic device 1500 can also represent various forms of mobile devices, such as personal digital processors, cellular phones, smartphones, wearable devices, and other similar computing devices. The components shown herein, their connections and relationships, and their functions are merely illustrative and are not intended to limit the implementation of the invention described and / or claimed herein.

[0051] Electronic device 1500 includes a computing unit that can perform various appropriate actions and processes based on a computer program stored in read-only memory (ROM) or a computer program loaded from a storage unit into random access memory (RAM). The RAM may also store various programs and data required for device operation. The computing unit, ROM, and RAM are interconnected via a bus. Input / output (I / O) interfaces are also connected to the bus.

[0052] Those skilled in the art will understand that all or part of the processes in the above embodiments can be implemented by a computer program instructing related hardware. The program can be stored in a computer-readable storage medium, and when executed, it can include the processes of the embodiments of the above methods. The storage medium can be a magnetic disk, optical disk, read-only memory (ROM), or random access memory (RAM), etc. In this application, the units described as separate components may or may not be physically separate. The components shown as units may or may not be physical units; that is, they may be located in one place or distributed across multiple network units. Some or all of the units can be selected to achieve the purpose of the embodiments of the present invention according to actual needs. Furthermore, the functional units in the various embodiments of the present invention can be integrated into one processing unit, or each unit can exist physically separately, or two or more units can be integrated into one unit. The integrated units can be implemented in hardware or as software functional units.

[0053] While the present invention has been disclosed above, its scope of protection is not limited thereto. Those skilled in the art can make various changes and modifications without departing from the spirit and scope of the present invention, and all such changes and modifications will fall within the scope of protection of the present invention.

Claims

1. A method for searching the high-pressure stable phase structure of metal sulfides, characterized in that, include: Obtain candidate steady-state structures of metal sulfides under different conditions; Relaxation optimization and self-consistent field calculations were performed on the candidate steady-state structure to obtain a highly symmetric stable crystal structure. Phase transition energy calculation and phase diagram construction were performed on the highly symmetric and stable crystal structure to obtain high-temperature and high-pressure phase diagram data.

2. The method for searching the high-pressure stable phase structure of metal sulfides according to claim 1, characterized in that, The process of performing relaxation optimization and self-consistent field calculations on the candidate steady-state structure to obtain a highly symmetric stable crystal structure includes: The prediction parameters are set, and the crystal structure is predicted by the crystal structure search algorithm. During the prediction process, the calculation parameters are set, and the relaxation optimization and self-consistent field calculation are performed by the generalized gradient approximation method to obtain the high symmetry stable crystal structure.

3. The method for searching the high-pressure stable phase structure of metal sulfides according to claim 1, characterized in that, The phase transition energy calculation and phase diagram construction of the highly symmetric stable crystal structure to obtain high-temperature and high-pressure phase diagram data includes: Based on the quasi-harmonic approximation method, the PHASEGO program is used to calculate the phase transition energy and construct the phase diagram for the high-symmetry stable crystal structure, thereby obtaining the high-temperature and high-pressure phase diagram data, which includes the high-temperature and high-pressure phase diagram and phase transition energy data.

4. The method for searching the high-pressure stable phase structure of metal sulfides according to claim 1, characterized in that, The process of obtaining candidate steady-state structures of metal sulfides under different conditions includes: The candidate steady-state structure is obtained by cross-validation using at least two crystal structure prediction algorithms based on density functional theory.

5. The method for searching the high-pressure stable phase structure of metal sulfides according to claim 1, characterized in that, Also includes: Mechanical properties of the highly symmetric and stable crystal structure were calculated to obtain elastic data.

6. The method for searching the high-pressure stable phase structure of metal sulfides according to claim 1, characterized in that, Also includes: The electronic structure characteristics and physical properties of the highly symmetric and stable crystal structure were demonstrated and analyzed, and the visualization results were obtained.

7. The method for searching the high-pressure stable phase structure of metal sulfides according to claim 6, characterized in that, The visualization results include at least one of the following: phonon dispersion curve, phonon density of states, band structure, density of states, and electron localization function.

8. A high-pressure stable phase structure search device for metal sulfides, characterized in that, include: The acquisition module is used to acquire candidate steady-state structures of metal sulfides under different conditions; A stabilization module is used to perform relaxation optimization and self-consistent field calculation on the candidate steady-state structure to obtain a highly symmetric stable crystal structure. The module is used to calculate the phase transition energy and construct the phase diagram of the highly symmetric and stable crystal structure to obtain high-temperature and high-pressure phase diagram data.

9. An electronic device, characterized in that, Including memory and processor; The memory is used to store computer programs; The processor is configured to, when executing the computer program, implement the high-pressure stable phase structure search method for metal sulfides as described in any one of claims 1 to 7.

10. A computer-readable storage medium, characterized in that, The storage medium stores a computer program, which, when executed by a processor, implements the high-pressure stable phase structure search method for metal sulfides as described in any one of claims 1 to 7.

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