Fe-V series semi-hard magnetic material and method for determining performance of Fe-V series semi-hard magnetic material based on first principle
By doping Fe-12.5 at.%V alloys with Co or Ni, and using first-principles calculations, the problem of insufficient performance of Fe-Co alloys was solved, and the performance of Fe-V semi-hard magnetic alloys was improved. In particular, Fe-V-Ni alloys have balanced magnetic and mechanical properties at specific Ni contents, and Fe-V-Co alloys have excellent mechanical properties when the Co content increases.
Patent Information
- Application Number
- CN202511874886.7
- Authority / Receiving Office
- CN · China
- Patent Type
- Applications(China)
- Current Assignee / Owner
- Filing Date
- 2025-12-12
- Publication Date
- 2026-02-27
AI Technical Summary
Existing Fe-Co alloys have shortcomings in magnetic properties, magnetostrictive properties, and processing properties, resulting in high manufacturing costs and limited applications. There is a lack of systematic research on the influence of alloying element dosage on the properties of Fe-V semi-hard magnetic alloys.
Using first-principles calculations, by doping Fe-12.5 at.%V alloy with different amounts of Co or Ni, the structural stability, magnetic properties, and mechanical properties were calculated using VASP software to determine the optimal composition and performance of Fe-V semi-hard magnetic materials.
It provides theoretical guidance for Fe-V semi-hard magnetic alloys, improving the magnetic and mechanical properties of the alloys. In particular, the Fe-V-Ni alloy shows simultaneous improvement in magnetic and mechanical properties when the Ni content is 6.25 at.%, and a significant enhancement in mechanical properties when the Ni content is 9.375 at.%. The mechanical properties of the Fe-V-Co alloy are superior to those of the Fe-V-Ni alloy.
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Abstract
Description
TECHNICAL FIELD
[0001] The application belongs to the technical field of material quantitative design, and particularly relates to a Fe-V-based semi-hard magnetic material and a method for determining the performance of the Fe-V-based semi-hard magnetic material based on first principles. BACKGROUND
[0002] Semi-hard magnetic materials (coercivity Hc is usually 1-20 kA / m) are key functional materials of hysteresis motors, precision electronic switches and information storage elements, and the performance thereof directly determines the efficiency and reliability of devices. At present, industrial applications still mainly rely on Fe-Co alloys, but the system has problems of insufficient magnetic performance, low magnetostriction coefficient and poor processing performance, which seriously restricts its further popularization and application, and also leads to high manufacturing cost.
[0003] In recent years, researches have shown that V element, as a homologous transition metal of Co, can significantly improve the mechanical properties of the alloy through solid solution strengthening and precipitation strengthening mechanism when added to the Fe matrix (content of 6-15 at.%), at the same time, the material exhibits the required coercivity (1.43-1.99 kA / m) as a semi-hard magnetic material, and also has excellent magnetostrictive performance and processing plasticity. These characteristics show that Fe-V alloy itself is a semi-hard magnetic material system that has not been fully developed, and also provides a theoretical basis for replacing traditional Fe-Co alloys with Fe-V-based materials.
[0004] However, to develop Fe-V-based semi-hard magnetic alloys with good magnetic performance, magnetostrictive performance and processing performance, it is still necessary to further improve the mechanical properties and processing adaptability of the alloys on the basis of maintaining or improving their magnetic properties. One of the common technical paths is to introduce alloy elements with intrinsic magnetism for modification. However, there is no systematic study on the influence of the amount of alloy elements on the performance of Fe-V-based semi-hard magnetic alloys in the prior art, and therefore it is crucial to develop a method capable of systematically studying the influence of different amounts of alloy elements on the magnetic and mechanical properties of Fe-V alloys, providing theoretical guidance and composition design basis for Fe-V-based semi-hard magnetic alloys. SUMMARY
[0005] In view of the problems and deficiencies in the prior art, the purpose of the present application is to provide a Fe-V-based semi-hard magnetic material and a method for determining the performance of the Fe-V-based semi-hard magnetic material based on first principles.
[0006] To achieve the purpose of the present application, the technical solutions adopted by the present application are as follows: The present application provides a Fe-V-based semi-hard magnetic material in the first aspect, the composition of the Fe-V-based semi-hard magnetic material is as follows in terms of atomic percentage content: 12.5 at.% of V, 3.125 at.%-18.75 at.% of Co or Ni, and the balance of Fe.
[0007] Preferably, the Fe-V-Co semi-hard magnetic material is one of Fe27V4Co, Fe26V4Co2, Fe25V4Co3, Fe24V4Co4, Fe22V4Co6, and the Fe-V-Ni semi-hard magnetic material is one of Fe27V4Ni, Fe26V4Ni2, Fe25V4Ni3, Fe24V4Ni4, Fe22V4Ni6. The supercell structure of the Fe-V-Co semi-hard magnetic material and the Fe-V-Ni semi-hard magnetic material is shown in FIG. 1. Figure 2
[0008] If the actual application does not have high requirements on magnetism, the Fe-V-Co semi-hard magnetic material can be selected to improve the mechanical properties; if both the magnetic properties and the mechanical properties need to be considered, the Fe-V-Ni semi-hard magnetic material is selected, and the content of the Ni element is 6.25-9.375 at.%.
[0009] The second aspect of the present application provides a method for determining the performance of the Fe-V semi-hard magnetic material according to the first aspect based on the first principle, which comprises the following steps: Step S1, taking Fe-12.5 at.%V alloy as a matrix, and respectively doping different contents of Co and Ni elements into the corresponding Fe28V4 supercell of the matrix to obtain Fe-V-Co and Fe-V-Ni supercells with multiple doping sites; Step S2, based on the first principle VASP software, performing stability test on the structure of the Fe-V-Co and Fe-V-Ni supercells with multiple doping sites obtained in step S1 to obtain the most stable Fe-V-Co and Fe-V-Ni supercell structure; Step S3, based on the first principle VASP software, performing magnetic performance parameter and mechanical performance parameter calculation on the Fe-V-Co and Fe-V-Ni supercells obtained in step S2 to obtain the performance of the Fe-V semi-hard magnetic material.
[0010] Preferably, the VASP software is based on the density functional theory (DFT) framework, the exchange correlation potential adopts the PBE form in the generalized gradient approximation (GGA), and the potential function selects the projected augmented wave pseudo potential (PAW).
[0011] More preferably, the parameter settings are as follows: the cutoff energy is 670 eV, the K point is 11x11x11, and the electronic charge density energy is 5x10-6 eV / atom.
[0012] Preferably, in the DFT calculation process, the band gap is corrected, and the strong correlation 3d electron of the Fe atom is tested and calculated by adding U, and the added U value of the Fe3d is set to 2 eV.
[0013] Preferably, the magnetic performance parameter in step S3 is magnetic moment, which is obtained by sequentially performing structure optimization, geometry optimization and static self-consistent calculation on the Fe-V-Co and Fe-V-Ni superlattices.
[0014] Preferably, the mechanical performance parameter in step S3 is bulk modulus, Young's modulus, shear modulus and Poisson's ratio, which is calculated based on the superlattice parameters optimized in the calculation process of the magnetic performance parameter.
[0015] Preferably, the most stable Fe-V-Co and Fe-V-Ni superlattice structures are obtained by structure optimization and geometry optimization in step S2.
[0016] The third aspect of the present application provides a device for determining the performance of Fe-V-based semi-hard magnetic materials, comprising a memory and a processor, wherein the memory stores a computer program, and the processor implements the method for determining the performance of Fe-V-based semi-hard magnetic materials according to the second aspect when executing the computer program.
[0017] The fourth aspect of the present application provides a computer readable storage medium, wherein the computer readable storage medium stores a computer program, and the computer program is executed by a processor to implement the method for determining the performance of Fe-V-based semi-hard magnetic materials according to the second aspect.
[0018] Compared with the prior art, the present application has the following advantages: (1) The present application uses the first principle calculation method to systematically study the influence of different contents of Co and Ni on the magnetic and mechanical properties of Fe-12.5 at.% V alloy, aiming to provide theoretical guidance and composition design basis for developing Fe-V-based semi-hard magnetic alloys with excellent comprehensive performance.
[0019] (2) The Fe-V-Ni semi-hard magnetic alloy can simultaneously improve the magnetic and mechanical properties when the content of Ni is 6.25 at.%; when the content of Ni is 9.375 at.%, the mechanical properties can be significantly enhanced while maintaining the magnetic properties basically unchanged; when the content of Ni in the Fe-V-Ni semi-hard magnetic alloy is 6.25 at.% to 9.375 at.%, both the magnetic and mechanical properties can be considered; the overall effect of the mechanical properties of Fe-V-Co is always better than that of Fe-V-Ni, and the ferromagnetic properties of the Fe-V-Co semi-hard magnetic alloy slowly weaken with the increase of the content of Co. The present application provides theoretical support for developing Fe-V-based semi-hard magnetic alloys. BRIEF DESCRIPTION OF DRAWINGS
[0020] Figure 1 The process for determining the performance of Fe-V-based semi-hard magnetic materials based on the first principle; Figure 2Schematic diagrams of supercell structures of Fe-V-Co and Fe-V-Ni alloys with different compositions are shown, where (a) is Fe28V4; (b) is Fe27V4Co; (c) is Fe26V4Co2; (d) is Fe25V4Co3; (e) is Fe24V4Co4; (f) is Fe26V4Co6; (g) is Fe27V4Ni; (h) is Fe26V4Ni2; (i) is Fe25V4Ni3; (j) is Fe24V4Ni4; and (k) is Fe26V4Ni6. Figure 3 The magnetic properties of Fe-V-Co and Fe-V-Ni alloys with different compositions are shown, where (a) is Fe-V-Co and (b) is Fe-V-Ni. Figure 4 The total change in magnetic moment of different neighboring Fe and V atoms is shown as a function of Co and Ni content, where (a) represents Fe-V-Co and (b) represents Fe-V-Ni. Figure 5 The mechanical properties of Fe28V4 supercell vary with Co and Ni content, where (a) represents bulk modulus B, Young's modulus E, and shear modulus G; and (b) represents Poisson's ratio ν. Detailed Implementation
[0021] To make the objectives, technical solutions, and advantages of this invention clearer and more explicit, the invention is further described in detail below through embodiments. It should be understood that the specific embodiments described herein are merely illustrative of the invention and are not intended to limit the invention.
[0022] Example 1 A method for determining the properties of Fe-V semi-hard magnetic materials based on first-principles calculations, the process of which is as follows: Figure 1 As shown, the specific steps are as follows: Step S1: Using Fe-12.5 at.%V alloy, which has good ferromagnetism and high magnetostriction extrema, as the matrix, its corresponding first-principles supercell is Fe28V4. 3.125 at.%, 6.25 at.%, 9.375 at.%, 12.5 at.%, and 18.75 at.% of Co and Ni elements are doped into Fe28V4 to obtain Fe-V-Co and Fe-V-Ni supercells with multiple doping sites. The Fe-V-Co supercells are Fe27V4Co, Fe26V4Co2, Fe25V4Co3, Fe24V4Co4, and Fe22V4Co6, respectively. The Fe-V-Ni supercells are Fe27V4Ni, Fe26V4Ni2, Fe25V4Ni3, Fe24V4Ni4, and Fe22V4Ni6, respectively. Step S2, based on the first-principles VASP software, the stability of the Fe-V-Co and Fe-V-Ni supercell structures of the multiple doping sites obtained in step S1 is tested, and the most stable Fe-V-Co and Fe-V-Ni supercell structures are obtained through structure optimization and geometric optimization, and the results are as shown in Figure 2 ; Wherein the VASP software is based on the density functional theory DFT framework, the exchange correlation potential adopts the PBE form in the generalized gradient approximation GGA, the potential function selects the projected augmented wave pseudo potential PAW, and the parameter settings are as follows: the cutoff energy is 670eV, the K point is 11x11x11, the electronic charge density energy is 5x10 -6 eV / atom; Considering that when performing traditional DFT calculation, the related potential function does not consider the repulsion between 3d electrons, which causes large error fluctuation of the band gap, in this study, the band gap is corrected during the DFT calculation process, and the strong correlation 3d electrons of Fe atoms are tested and calculated by adding U, and after the U test, the U value added to Fe3d is set to 2eV; Step S3, based on the first-principles VASP software, according to the above-mentioned calculation parameters, the Fe-V-Co and Fe-V-Ni supercell is sequentially subjected to structure optimization, geometric optimization and static self-consistent calculation, and the average magnetic moment of Fe-V-Co and Fe-V-Ni alloy, Fe atom, V atom, Co atom and Ni atom can be obtained. The total magnetic moment can be calculated by the magnetic moment of each atom, and the magnetic moment of the nearest neighbor Fe atom (Fe1NN) of the doped atom Co or Ni, other nearest neighbor Fe atom, nearest neighbor V atom (V1NN) and other nearest neighbor V atom can be calculated by using VASP software, and the reason for the change of the magnetism of Fe-V-Co and Fe-V-Ni alloy with Co and Ni content is analyzed. Based on the above-optimized supercell parameters, the mechanical performance parameters (bulk modulus B, Young's modulus E, shear modulus G, and Poisson's ratio v) of Fe28V4 supercell with different Co and Ni contents are calculated by using the first-principles, and the mechanical performance of the supercell is obtained.
[0023] The performance of Fe-V series semi-hard magnetic materials is determined by the above-mentioned performance parameters, and the Co or Ni composition range suitable for developing new semi-hard magnetic Fe-V series alloy materials is summarized according to the performance.
[0024] Example 2 Based on the method described in Example 1, the results of the magnetic performance parameters and the mechanical performance parameters obtained are as follows: 1. The influence of Co and Ni elements on the magnetism of the alloy The average magnetic moment of Fe-V-Co alloy, Fe atom, V atom and Co atom is as shown in Figure 3 (a), which isFigure 3 (a) shows that the ferromagnetism of Fe-V-Co alloy basically presents a slow downward trend with the increase of Co content, from 1.985 μB to 1.946 μB, with a maximum change of about 1.96%. Both Fe atoms and Co atoms have ferromagnetic effects and gradually increase with the increase of Co content, and V atoms have antiferromagnetic effects, which gradually decrease with the increase of Co content.
[0025] The average magnetic moments of Fe-V-Ni alloy, Fe atoms, V atoms, Co atoms and Ni atoms are shown in Figure 3 (b) shows that the ferromagnetism of Fe-V-Ni alloy basically presents a slow downward trend with the increase of Co content, from 1.985 μB to 1.946 μB, with a maximum change of about 1.96%. Both Fe atoms and Co atoms have ferromagnetic effects and gradually increase with the increase of Co content, and V atoms have antiferromagnetic effects, which gradually decrease with the increase of Co content. Figure 3 (b) shows that the ferromagnetism of Fe-V-Ni alloy basically presents a slow downward trend with the increase of Co content, from 1.985 μB to 1.946 μB, with a maximum change of about 1.96%. Both Fe atoms and Co atoms have ferromagnetic effects and gradually increase with the increase of Co content, and V atoms have antiferromagnetic effects, which gradually decrease with the increase of Co content.
[0026] It can be seen from Figure 3 (a) and 3(b) that the average magnetic moment of Fe atoms in Fe-V-Ni alloy is higher than that in Fe-V-Co alloy, the antiferromagnetic moment of V atoms is lower, and the average magnetic moment of Ni atoms is lower than that of Co atoms. This shows that the magnetic effect of Ni atoms on Fe atoms and V atoms in Fe28V4 supercell is deeper than that of Co atoms, and the abnormal change of the ferromagnetism of Fe-V-Ni alloy when the Ni content is 0-9.375 at.% may be related to Fe atoms and Ni atoms. Therefore, the total magnetic moments of various atoms in Fe28V4 supercell with different Co and Ni contents are calculated, and the results are shown in Table 1.
[0027] Table 1 Total magnetic moments of various atoms in Fe28V4 supercell with different Co and Ni contents From Table 1, for Fe-V-Co alloys, the total magnetic effect of Fe and V atoms gradually decreases with the increase of Co content, the total ferromagnetic effect of Co atoms gradually increases, and the total ferromagnetic effect of Fe+Co atoms also gradually decreases; for Fe-V-Ni alloys, the total magnetic effect of Fe and V atoms gradually decreases with the increase of Ni content, the total ferromagnetic effect of Ni atoms gradually increases, and the total ferromagnetic effect of Fe+Ni atoms first decreases, then increases, and finally decreases. By comparing Fe-V-Co and Fe-V-Ni alloys, it is found that the effect of Ni atoms on the ferromagnetic property of Fe atoms and the antiferromagnetic property of V atoms is higher, and the ferromagnetic effect of Ni atoms is about twice lower than that of Co atoms. The above results show that the change trend of the magnetism of Fe-V-Ni alloys with the Ni content is basically determined by Fe and Ni atoms.
[0028] Gavriljuk et al. pointed out that the effect of doping atoms on the magnetism of Fe-based alloys mainly comes from its effect on the magnetism of near-neighbor atoms. In order to analyze the reasons for the change of the magnetism of the above Fe-V-Co and Fe-V-Ni alloys with the Co and Ni content, the change of the total amount of the magnetic moment of the nearest-neighbor Fe atom (Fe1NN) of the doping atom, other near-neighbor Fe atoms, the nearest-neighbor V atom (V1NN) and other near-neighbor V atoms with the composition was obtained by first-principles calculation, as shown in Figure 4
[0029] From Figure 4 (a), the introduction of Co atoms makes the ferromagnetic property of its nearest-neighbor (1NN) Fe atoms increase, and the total average magnetic moment change value increases from 0.616 μ B to 4.096 μ B , while the average magnetic moment change of other near-neighbor Fe atoms is not large. At the same time, Co atoms can weaken the antiferromagnetic effect of different near-neighbor V atoms: the total antiferromagnetic magnetic moment change value of V1NN atoms gradually increases from -0.054 μ B to -0.55 μ B , and the total antiferromagnetic magnetic moment change value of the rest of the near-neighbor V atoms gradually increases from -0.007 μ B to -0.324 μ B . Combined with the change trend of the average magnetic moment of Co atoms in Figure 3 (a), it can be further seen that after Co atoms are doped into Fe28V4 supercell and replace Fe atoms, although they show strong ferromagnetic property, their average magnetic moment is generally about 1.1 μ B lower than that of Fe atoms, which is the main reason for the gradual decrease of the overall magnetism of Fe28V4 supercell with the increase of Co content. However, Co atoms can enhance the ferromagnetic property of their nearest-neighbor Fe atoms and inhibit the antiferromagnetic property of different near-neighbor V atoms, so that the overall magnetism gradually decreases with the increase of Co content.
[0030] From Figure 4 (b) it can be seen that the average total change of magnetic moment of the nearest-neighbor Fe1NNatom caused by the addition of Ni atom is 1.096 μ B gradually increased to 5.136 μ B , while the average total change of magnetic moment of other nearest-neighbor Fe atom is 0.292 μ B first increased slowly to 1.055 μ B , and then fell to 0.262 μ B . The average total change of magnetic moment of V1NNatom generally showed an upward trend with the increase of Ni content, and the increase slowed down after the Ni content reached 12.5 at.%; the average total change of magnetic moment of other nearest-neighbor V atom showed a fluctuating feature of first increasing, then decreasing, and then increasing. Combined with Figure 3 (b) the change trend of the average magnetic moment of Ni atom, it can be seen that Ni doping also showed ferromagnetism, but its intensity was lower, and the average magnetic moment was generally about 2.0 μ B lower than that of Fe atom, which led to the overall ferromagnetism of Fe-V-Ni alloy being lower than that of Fe-V-Co alloy. In this system, the ferromagnetism was mainly dominated by Fe1NNatom and Ni atom.
[0031] In summary, both Co and Ni atoms showed ferromagnetic influence in Fe28V4superlattice, and the ferromagnetism of Co was stronger than that of Ni. Both of them could inhibit the antiferromagnetism of V atom and significantly modulate the magnetic properties of nearest-neighbor Fe1NNatom.
[0032] 2、Co and Ni elements on the mechanical properties of the alloy The mechanical properties (bulk modulus B, Young's modulus E, shear modulus G, and Poisson's ratio v) of superlattices with different Co and Ni contents are shown in Figure 5 .
[0033] It can be seen from Figure 5 that with the adjustment of Co and Ni element content, the mechanical properties of Fe28V4superlattice changed significantly, and the response degree of Fe-V-Co alloy was generally higher than that of Fe-V-Ni alloy. With the increase of Co content, the bulk modulus, Young's modulus and shear modulus of Fe-V-Co alloy gradually increased, while the Poisson's ratio gradually decreased, indicating that the introduction of Co could effectively enhance the mechanical properties of Fe28V4superlattice.
[0034] For the Fe-V-Ni alloy, the increase of Ni content makes the bulk modulus present a trend of slow decrease, then increase and then sharp decrease. When the Ni content is about 6.25 at.%, the bulk modulus is at a lower level, which reflects that the material has higher flexibility and excellent processing performance. The Young's modulus and the shear modulus both present a trend of first increase and then slow decrease, and reach the peak value when the Ni content is 9.375 at.%. When the Ni content is less than 9.375 at.%, the Poisson's ratio gradually decreases; however, when the Ni content increases to 12.5 at.%, the Poisson's ratio sharply increases, which indicates that the impact resistance of the alloy decreases, and the mechanical performance and processing performance significantly weaken.
[0035] The comprehensive analysis shows that when the Ni content is 6.25 at.%, the magnetic and mechanical properties of the Fe-12.5at.%V alloy can be simultaneously improved; and when the Ni content is 9.375 at.%, the mechanical properties can be significantly strengthened while the magnetism is basically stable. In addition, the overall improvement effect of Co on the mechanical properties of the alloy is always better than that of Ni. Therefore, in practical application, if the magnetic requirement is not high, it is recommended to use Co for modification to optimize the mechanical properties; if the magnetic and mechanical properties need to be considered, it is recommended to add 6.25-9.375 at.% of Ni element.
[0036] Embodiment 3: An electronic device includes a memory and a processor, the memory has a computer program stored thereon, and the processor implements the method for determining the performance of Fe-V-based semi-hard magnetic material based on first principles as described in Embodiment 1 when executing the computer program.
[0037] Embodiment 4: A computer readable storage medium has a computer program stored thereon, and the computer program is executed by a processor to implement the method for determining the performance of Fe-V-based semi-hard magnetic material based on first principles as described in Embodiment 1.
[0038] The method for determining the performance of Fe-V-based semi-hard magnetic material based on first principles described in Embodiment 1 can be implemented as a computer software program. For example, Embodiment 1 of the present disclosure includes a computer program product, which includes a computer program carried on a computer readable medium, and the computer program includes program codes for executing the method for determining the performance of Fe-V-based semi-hard magnetic material.
[0039] It is noted that the computer-readable medium described herein can be a computer-readable signal medium or a computer-readable storage medium or any combination thereof. The computer-readable storage medium can be, for example, but not limited to, an electronic, magnetic, optical, electromagnetic, infrared, or semiconductor system, apparatus, or device, or any suitable combination of the foregoing. More specific examples of a computer-readable storage medium can include, but are not limited to, the following: an electrical connection having one or more wires, a portable computer diskette, a hard disk, a random access memory (RAM), a read-only memory (ROM), an erasable programmable read-only memory (EPROM or Flash memory), an optical fiber, a portable compact disc read-only memory (CD-ROM), an optical storage device, a magnetic storage device, or any suitable combination of the foregoing. In the present context, a computer-readable storage medium can be any tangible medium that can contain or store a program for use by or in connection with an instruction execution system, apparatus, or device. In the present context, a computer-readable signal medium can include a computer-readable storage medium and / or a computer-readable transmission medium. The computer-readable transmission medium can be any computer-readable medium that is not a computer-readable storage medium and that can communicate, propagate or transport a program for use by or in connection with an instruction execution system, apparatus, or device. The computer-readable medium discussed herein can receive the data signal, carry the data signal, and / or transmit the data signal, among other processes. The program code contained on the computer-readable medium can be transmitted using any suitable medium, including but not limited to wireless, wired, optical fiber cable, RF, and / or the like, or any suitable combination of the foregoing.
Claims
1. A Fe-V based semi-hard magnetic material, characterized by, The Fe-V semi-hard magnetic material has the following composition in terms of atomic percentage: 12.5 at.% V, 3.125 at.%-18.75 at.% Co or Ni, and the balance Fe.
2. A method for determining the performance of the Fe-V based semi-hard magnetic material of claim 1 based on first principles, characterized in that, The method comprises the following steps: In step S1, taking Fe-12.5 at.% V alloy as a matrix, different contents of Co and Ni elements are doped into the corresponding Fe28V4 supercell of the matrix respectively, to obtain Fe-V-Co and Fe-V-Ni supercells with multiple doping sites. In step S2, based on the first-principle VASP software, the stability of the structure of the Fe-V-Co and Fe-V-Ni supercells with multiple doping sites obtained in step S1 is tested, to obtain the most stable Fe-V-Co and Fe-V-Ni supercell structure. In step S3, based on the first-principle VASP software, the magnetic performance parameters and the mechanical performance parameters of the Fe-V-Co and Fe-V-Ni supercells obtained in step S2 are calculated, to obtain the performance of the Fe-V semi-hard magnetic material.
3. The method of claim 2, wherein, The VASP software is based on the density functional theory (DFT) framework, the exchange correlation potential adopts the PBE form in the generalized gradient approximation (GGA), and the potential function selects the projected augmented wave pseudo potential (PAW).
4. The method of claim 3, wherein, The VASP software parameters are set as follows: the cutoff energy is 670 eV, the K-point is 11x11x11, and the electronic charge density energy is 5x10 -6 eV / atom.
5. The method of claim 3, wherein, In the DFT calculation process, the energy band gap is corrected, and the U value of 2eV is set for the strong correlation 3d electrons of the Fe atom.
6. The method of claim 2, wherein, The magnetic performance parameters in step S3 are the magnetic moment, which is obtained by sequentially performing structure optimization, geometry optimization, and static self-consistent calculation on the Fe-V-Co and Fe-V-Ni supercells.
7. The method of claim 6, wherein, The mechanical performance parameters in step S3 are bulk modulus, Young's modulus, shear modulus, and Poisson's ratio, which are calculated based on the optimized supercell parameters in the magnetic parameter calculation process.
8. The method of claim 2, wherein, In step S2, the most stable Fe-V-Co and Fe-V-Ni supercell structure is obtained through structure optimization and geometry optimization.
9. An apparatus for determining the properties of Fe-V based semi-hard magnetic material, comprising a memory and a processor, characterized in that, The computer program is stored on the memory, and the processor executes the computer program to implement the method for determining the performance of the Fe-V semi-hard magnetic material according to any one of claims 2-8.
10. A computer-readable storage medium having stored thereon a computer program, characterized in that, The computer program is executed by the processor to implement the method for determining the performance of the Fe-V semi-hard magnetic material according to any one of claims 2-8.