A high-entropy alloy local lattice distortion quantification calculation method, system and medium

Abstract

The application relates to a high-entropy alloy local lattice distortion quantitative calculation method, a system and a medium, the high-entropy alloy local lattice distortion quantitative calculation method comprises the following steps: S1; collecting an X-ray diffraction spectrum of a high-entropy alloy; S2: analyzing and determining the crystal structure of the high-entropy alloy according to the X-ray diffraction spectrum; S3: obtaining a lattice constant by full spectrum fitting of the X-ray diffraction spectrum and according to the crystal structure; S4: obtaining an average atomic pair distance according to the geometric relationship between the lattice constant and the crystal structure; S5: collecting a fine structure spectrum of X-ray absorption of different alloy element K-edges or L-edges in the high-entropy alloy; S6: analyzing and determining the average atomic pair distance of a specific element and its nearest neighbor element; and S7: obtaining the local lattice distortion variable and the average lattice distortion variable of the specific element atom of the high-entropy alloy. The application realizes quantitative calculation of the local lattice distortion of the high-entropy alloy with element recognition capability.

Description

TECHNICAL FIELD

[0001] The present application relates to the technical field of microstructure design of metallic materials. In particular, it relates to a high-entropy alloy local lattice distortion quantification calculation method, system and medium. BACKGROUND

[0002] High-entropy alloys are a new type of high-performance single solid solution alloy that breaks through the traditional alloy design concept, and have excellent mechanical properties such as high strength, high hardness, high plasticity, high-temperature softening resistance, radiation resistance, and wear resistance. It is considered to be a new type of high-performance metallic structural material with great application potential in major key fields such as national economy and national security. The unique atomic-scale structural characteristics of high-entropy alloys are closely related to their deformation mechanisms, but a deep understanding is still lacking. Clarifying the atomic-scale structural characteristics of high-entropy alloys is very important for the composition design and structure regulation of new high-performance high-entropy alloys.

[0003] Lattice distortion is considered to be one of the unique atomic-scale structural characteristics of high-entropy alloys that distinguish them from traditional alloys, and is also one of the four core effects of high-entropy alloys. However, there are some differences between experimental research results and theoretical calculation results on the degree of lattice distortion in high-entropy alloys, and they do not conform to the severe lattice distortion proposed in previous studies. However, the understanding of this difference is not very clear, and there is even some controversy. Therefore, in-depth research and understanding of the lattice distortion of high-entropy alloys has become an important scientific problem that cannot be avoided in the development and mechanical property micro-mechanism regulation of high-entropy alloys, and has important scientific significance and application value for the composition design and local structure regulation of the mechanical properties of new high-performance high-entropy alloys.

[0004] In high-entropy alloy systems, the multiple component compositions have certain differences in atomic size, and when occupying ideal lattice sites, they will inevitably deviate. According to the atomic close-packed assumption, some atoms may be "pressed", while others may be "pulled", causing a certain degree of lattice distortion. This distortion is not only related to the size of the element atoms, but also closely related to their electronegativity. In usual theoretical calculations, element atoms are assumed to be hard sphere models, considering that the atomic radius of metal atoms in the alloy is fixed and not changed, and based on this assumption, the degree of lattice distortion of high-entropy alloys is calculated. However, once metal atoms participate in the alloying process in the alloy, certain interactions will occur between different atoms and between the same atoms. Due to the difference in electronegativity, the atomic radius of metal atoms will also change accordingly during the alloying process, which makes the calculation results based on the hard sphere model assumption often larger. How to avoid the problem of the atomic radius of metal elements after alloying is an urgent problem to be solved. SUMMARY

[0005] The application provides a high-entropy alloy local lattice distortion quantitative calculation method, system and medium.

[0006] To achieve the above-mentioned purpose, in a first aspect, the application provides a high-entropy alloy local lattice distortion quantitative calculation method, comprising:

[0007] S1: collecting an X-ray diffraction spectrum of a high-entropy alloy;

[0008] S2: analyzing and determining the crystal structure of the high-entropy alloy according to the X-ray diffraction spectrum;

[0009] S3: calculating the lattice constant according to the crystal structure through full spectrum fitting of the X-ray diffraction spectrum;

[0010] S4: calculating the average atomic pair distance according to the geometric relationship of the crystal structure and the lattice constant;

[0011] S5: collecting the fine structure spectrum of X-ray absorption of different alloy elements K-edge or L-edge in the high-entropy alloy;

[0012] S6: analyzing and determining the average atomic pair distance between the specific element and its nearest neighbor element through the fine structure spectrum of the specific element;

[0013] S7: substituting the obtained average atomic pair distance parameter into a preset local lattice distortion formula to calculate the local lattice distortion and average lattice distortion of the specific element atom in the high-entropy alloy.

[0014] Preferably, the local lattice distortion formula is as follows:

[0015]

[0016] wherein χ i represents the local lattice distortion of the specific element i, C j represents the atomic percentage of the specific element i in the alloy material, r i-j represents the average atomic pair distance of the nearest neighbor atom j centered on the specific element i, and represents the average value of the atomic pair distance in the alloy material.

[0017] To achieve the above-mentioned purpose, in a second aspect, the application further relates to a high-entropy alloy local lattice distortion quantitative calculation system, comprising: a diffraction spectrum collection module for collecting an X-ray diffraction spectrum of a high-entropy alloy;

[0018] a crystal structure determination module for analyzing and determining the crystal structure of the high-entropy alloy according to the X-ray diffraction spectrum;

[0019] a lattice constant calculation module configured to calculate a lattice constant according to the crystal structure by full spectrum fitting of the X-ray diffraction spectrum;

[0020] an average atomic pair distance calculation module configured to calculate an average atomic pair distance according to the lattice constant and the geometric relationship of the crystal structure;

[0021] a fine structure spectrum collection module configured to collect a fine structure spectrum of X-ray absorption of K-edge or L-edge of different alloy elements in the high-entropy alloy;

[0022] a nearest neighbor average atomic pair distance calculation module configured to analyze and determine an average atomic pair distance between a specific element and its nearest neighbor element by the fine structure spectrum of the specific element;

[0023] a lattice distortion calculation module configured to calculate a local lattice distortion of the specific element atom and an average lattice distortion of the high-entropy alloy by substituting the obtained average atomic pair distance parameter into a preset local lattice distortion formula.

[0024] To achieve the above-mentioned purpose, in a third aspect, the present application also relates to a computer readable storage medium, the storage medium stores instructions, the instructions run to execute the above-mentioned high-entropy alloy local lattice distortion quantitative calculation method.

[0025] The high-entropy alloy local lattice distortion quantitative calculation method, system and medium provided by the present application have the following beneficial effects compared with the prior art:

[0026] The present application combines the crystal structure of the alloy material, the X-ray diffraction spectrum and the X-ray absorption fine structure spectrum to realize quantitative calculation of the local lattice distortion of the high-entropy alloy with element recognition ability, and provides key experimental data support for the design and research and development of new high-performance high-entropy alloys.

[0027] In order to avoid the problem of atomic radius of metal element atoms after alloying, a new parameter, the distance between nearest neighbor atoms, is ingeniously introduced in the present application, and the local lattice distortion of the specific element atom is calculated according to the deviation of the nearest neighbor atomic pair distance of the specific element atom from the average atomic distance. The average atomic pair distance and the nearest neighbor atomic pair distance are used to replace the atomic radius to calculate the local lattice distortion of the alloy element atom. The average atomic pair distance of the alloy element atom is obtained by using the X-ray diffraction spectrum, and the nearest neighbor atomic pair distance of the element atom is obtained by using the X-ray absorption fine structure spectrum. This method not only avoids the difficulty of measuring the real atomic radius and the difficulty of multiple changes, but also uses the experimentally measurable experimental parameter, the nearest neighbor atomic pair distance, which is easy to operate and closer to the real distortion condition. BRIEF DESCRIPTION OF DRAWINGS

[0028] Figure 1 A method flow chart of the high-entropy alloy local lattice distortion quantitative calculation method in the embodiment one of the present application;

[0029] Figure 2 A FCC crystal structure schematic diagram of the high-entropy alloy local lattice distortion quantitative calculation method in the embodiment one of the present application;

[0030] Figure 3 An XRD spectrum and its full spectrum fitting result of the CrMnFeCoNi high-entropy alloy of the FCC structure of the high-entropy alloy local lattice distortion quantitative calculation method in the embodiment one of the present application;

[0031] Figure 4 An XAFS spectrum and its full spectrum fitting result of the CrMnFeCoNi high-entropy alloy of the FCC structure of the high-entropy alloy local lattice distortion quantitative calculation method in the embodiment one of the present application;

[0032] Figure 5 A schematic diagram of the CrMnFeCoNi high-entropy alloy local lattice distortion of the FCC structure of the high-entropy alloy local lattice distortion quantitative calculation method in the embodiment one of the present application;

[0033] Figure 6 The local lattice distortion results of different alloy elements in the CrMnFeCoNi high-entropy alloy calculated by the high-entropy alloy local lattice distortion quantitative calculation method in the embodiment one of the present application;

[0034] Figure 7 A structure schematic diagram of the high-entropy alloy local lattice distortion quantitative calculation system in the embodiment two of the present application. DETAILED DESCRIPTION

[0035] The present application will be further described below in conjunction with the drawings and embodiments. It can be understood that the specific embodiments described herein are only used to explain the present application, but not to limit the present application. In addition, it should be noted that, for the convenience of description, only the parts related to the present application are shown in the drawings, but not all the structures.

[0036] Embodiment one

[0037] A high-entropy alloy local lattice distortion quantitative calculation method, please refer to Figures 1-6 , for, including the following steps: S1 to S7.

[0038] S1; collect the X-ray diffraction spectrum of the high-entropy alloy.

[0039] In the embodiment, the step S1 is specifically: collecting an X-ray diffraction spectrum of the CrMnFeCoNi high-entropy alloy by a diffraction experiment station of a synchrotron radiation device, with a 2θ angle range of 30-100° and a step size of 0.02°.

[0040] S2: analyzing and determining the crystal structure of the high-entropy alloy according to the X-ray diffraction spectrum.

[0041] In the embodiment, the step S2 is specifically: performing phase analysis on the collected X-ray diffraction spectrum by Highscore software to determine the crystal structure of the high-entropy alloy, and the crystal structure of the CrMnFeCoNi high-entropy alloy is face-centered cubic structure (FCC). Common crystal structures of high-entropy alloys include face-centered cubic structure (FCC), body-centered cubic structure (BCC) and hexagonal close-packed structure (HCP).

[0042] S3: calculating the lattice constant according to the crystal structure by full spectrum fitting of the X-ray diffraction spectrum.

[0043] Specifically, professional analysis software for X-ray diffraction spectrum data is adopted, and a suitable function is adopted for full spectrum fitting of the X-ray diffraction spectrum of the alloy material according to the crystal structure of the alloy material, so as to obtain the lattice constant.

[0044] In the embodiment, the step S3 is specifically: performing full spectrum fitting on the obtained X-ray diffraction spectrum by Highscore software to obtain the lattice constant of the CrMnFeCoNi high-entropy alloy.

[0045] S4: calculating the average atomic pair distance according to the geometric relationship between the lattice constant and the crystal structure.

[0046] According to the crystal structure of the alloy material, there is a specific geometric relationship between the lattice constant and the average atomic pair distance. Taking the face-centered cubic structure FCC as an example, the average atomic pair distance and the lattice constant have the following relationship: according to the geometric relationship between the lattice constant and the crystal structure of the face-centered cubic structure FCC The average atomic pair distance is calculated, a is the lattice constant, The average atomic pair distance.

[0047] S5: collecting the fine structure spectrum of X-ray absorption of different alloy elements K-edge or L-edge in the high-entropy alloy.

[0048] When the X-ray energy is equal to the ionization energy of a certain inner layer electron of the irradiated sample, resonance absorption occurs, causing the electron to ionize into a photoelectron, and the X-ray absorption coefficient changes abruptly, which is called an absorption edge. The absorption edges of electrons with different principal quantum numbers in an atom are quite far apart and are named as K, L absorption edges, etc. according to the principal quantum number. The generated photoelectron excited by the X-ray is scattered by the surrounding coordination atoms, resulting in oscillation of the X-ray absorption intensity with energy. Since the oscillation is related to the electronic structure and geometry of the material, it is called X-ray absorption fine structure (XAFS).

[0049] S5 is specifically: relying on a synchrotron X-ray absorption spectrometer or a laboratory X-ray absorption spectrometer, selecting a suitable energy absorption edge according to the type of alloy material, such as a transition metal Cu generally selecting a K edge, and a noble metal Pt generally selecting an L edge, to obtain high-quality X-ray absorption fine structure spectrum (XAFS) spectrum lines.

[0050] In this embodiment, relying on a synchrotron X-ray absorption fine structure spectrum experimental station, X-ray absorption fine structure spectra of Cr, Mn, Fe, Co and Ni elements at K-edges are collected respectively, and the energy range is -200 eV before the absorption edge to 1000 eV after the absorption edge.

[0051] S6: analyzing and determining the average atomic pair distance of a specific element and its nearest neighbor element through the fine structure spectrum of the specific element.

[0052] Specifically, professional XAFS spectrum analysis software is used to obtain the average atomic pair distance of element i and its nearest neighbor element j through fitting

[0053] In this embodiment, S6 is specifically: using X-ray absorption fine structure spectrum analysis software Athena and Artemis to pretreat and fit the obtained X-ray absorption fine structure spectrum, to obtain the atomic pair distance r of the nearest neighbor atom j centered on the specific element i i-j .

[0054] S7: the obtained average atomic pair distance parameters are substituted into a preset local lattice distortion formula, to calculate the local lattice distortion variable and the average lattice distortion variable of the specific element atom of the high-entropy alloy.

[0055] In this embodiment, the local lattice distortion formula is as follows:

[0056]

[0057] wherein χ i represents the local lattice distortion of the specific element i, C jrepresents the atomic percentage of the specific element j in the alloy material, r i-j represents the average atomic pair distance of the nearest neighbor atom j centered on the specific element i, represents the average value of the atomic pair distance in the alloy material.

[0058] In this embodiment, S7 is specifically: substituting the obtained atomic pair distance parameter into the preset local lattice distortion formula, to calculate the local lattice distortion variable and the average lattice distortion variable of the specific element atom of the high-entropy alloy, specifically:

[0059] The calculation formula of the local lattice distortion is:

[0060]

[0061] The calculation formula of the average lattice distortion is:

[0062] wherein χ i represents the local lattice distortion of the specific element i, C i represents the atomic percentage of the specific element i in the alloy material, r i-j represents the average atomic pair distance of the nearest neighbor atom j centered on the specific element i, represents the average value of the atomic pair distance in the alloy material.

[0063] Embodiment two

[0064] A high-entropy alloy local lattice distortion quantitative calculation system, as shown in Figure 7 The system is implemented by using a diffraction experimental station of a synchrotron radiation device, a synchrotron radiation X-ray absorption fine structure spectrum experimental station, and an electronic device with a central processing unit, which is not limited to a single chip microcomputer, an intelligent chip, a personal computer, a smart wearable device, a server, a server cluster, etc., and includes a diffraction spectrum collection module 71, a crystal structure determination module 72, a lattice constant calculation module 73, an average atomic pair distance calculation module 74, a fine structure spectrum collection module 75, a neighboring average atomic pair distance calculation module 76, and a lattice distortion variable calculation module 77.

[0065] The diffraction spectrum collection module 71 is used to collect the X-ray diffraction spectrum of the high-entropy alloy.

[0066] Specifically, the X-ray diffraction spectrum of the CrMnFeCoNi high-entropy alloy is collected by relying on the diffraction experimental station of the synchrotron radiation device, with a 2θ angle range of 30-100° and a step size of 0.02°.

[0067] The crystal structure determination module 72 is used to analyze and determine the crystal structure of the high-entropy alloy according to the X-ray diffraction spectrum.

[0068] The lattice constant calculation module 73 is configured to calculate the lattice constant according to the crystal structure through full spectrum fitting of the X-ray diffraction spectrum.

[0069] The average atomic pair distance calculation module 74 is configured to calculate the average atomic pair distance according to the lattice constant and the geometric relationship of the crystal structure.

[0070] The fine structure spectrum collection module 75 is configured to collect the fine structure spectrum of X-ray absorption of different alloy elements K-edge or L-edge in the high-entropy alloy.

[0071] In the embodiment, the XAFS spectra of Cr, Mn, Fe, Co and Ni elements K-edge are collected by the synchrotron radiation X-ray absorption fine structure spectrum experiment station, and the energy range is-200eV before the absorption edge to 1000eV after the absorption edge.

[0072] The adjacent average atomic pair distance calculation module 76 is configured to analyze and determine the average atomic pair distance between a specific element and its nearest neighbor element through the fine structure spectrum of the specific element.

[0073] The lattice distortion calculation module 77 is configured to calculate the local lattice distortion of the specific element atom and the average lattice distortion of the high-entropy alloy by substituting the obtained average atomic pair distance parameter into a preset local lattice distortion formula.

[0074] The high-entropy alloy local lattice distortion quantitative calculation system of the embodiment has the same implementation process, method and effect as the high-entropy alloy local lattice distortion quantitative calculation method described in the first embodiment, and will not be described here.

[0075] Embodiment three

[0076] The present application relates to a computer readable storage medium, and the storage medium stores instructions, and the instructions execute the high-entropy alloy local lattice distortion quantitative calculation method of the first embodiment when running, and the implementation process, method and effect thereof are the same as those of the high-entropy alloy local lattice distortion quantitative calculation method described in the first embodiment, and will not be described here.

[0077] It should be noted that in this paper, the term "including", "containing" or any other variant thereof is intended to cover non-exclusive inclusion, so that the process, method, article or device including a series of elements not only includes those elements, but also includes other elements not explicitly listed, or includes elements inherent to such process, method, article or device. Without more limitations, the element defined by the statement "including a" does not exclude the presence of another identical element in the process, method, article or device including the element.

[0078] The above merely describes the preferred embodiments of the present application, and is not intended to limit the patent scope of the present application, and any equivalent structure or equivalent process conversion, or direct or indirect application in other related technical fields, which are made by using the content of the present application specification and drawings, are also included in the patent protection scope of the present application.

Claims

1. A method for quantitatively calculating local lattice distortion in high-entropy alloys, characterized in that, include: S1； Collect X-ray diffraction patterns of high-entropy alloys; S2: Analyze and determine the crystal structure of the high-entropy alloy based on the X-ray diffraction pattern. S3: The lattice constant is calculated based on the crystal structure by fitting the full spectrum of the X-ray diffraction pattern; S4: The average interatomic spacing is calculated based on the lattice constant and the geometric relationship of the crystal structure; S5: Collect fine structure spectra of X-ray absorption of different alloying elements' K-edge or L-edge in high-entropy alloys; S6: Analyze and determine the average atomic pair spacing between the specific element and its nearest neighbor element using the fine structure spectrum of the specific element; S7: Substitute the obtained average atomic pair spacing parameter into the preset local lattice distortion formula to calculate the local lattice distortion and average lattice distortion of the specific element atoms in the high-entropy alloy. The local lattice distortion formula is as follows: Where, χ i C represents the local lattice distortion of the specific element i. j r represents the atomic percentage of the specific element j in the alloy material. i-j This represents the average atomic pair spacing of the nearest neighbor atom j centered at the specific element i. This represents the average interatomic spacing in an alloy material.

2. The method for quantitatively calculating local lattice distortion of high-entropy alloys according to claim 1, characterized in that, The specific step S1 is as follows: collecting X-ray diffraction patterns of CrMnFeCoNi high-entropy alloy using the diffraction experimental station of the synchrotron radiation device, with a 2θ angle range of 30-100° and a step size of 0.02°.

3. The method for quantitatively calculating local lattice distortion of high-entropy alloys according to claim 2, characterized in that, Step S2 specifically involves: performing phase analysis on the collected X-ray diffraction patterns using Highscore software to determine the crystal structure of the high-entropy alloy. The crystal structure of the CrMnFeCoNi high-entropy alloy is a face-centered cubic structure.

4. The method for quantitatively calculating local lattice distortion of high-entropy alloys according to claim 2, characterized in that, Step S3 specifically involves: using Highscore software to perform full-spectrum fitting on the obtained X-ray diffraction pattern to obtain the lattice constant of the CrMnFeCoNi high-entropy alloy.

5. The method for quantitatively calculating local lattice distortion of high-entropy alloys according to claim 2, characterized in that... Step S4 specifically involves: based on the lattice constant of the face-centered cubic structure and the geometric relationship of the crystal structure... The average atomic pair spacing was calculated, where a is the lattice constant. Average atomic pair spacing.

6. The method for quantitatively calculating local lattice distortion of high-entropy alloys according to claim 2, characterized in that: Specifically, S5 involves collecting the fine structure spectra of the K-edge X-ray absorption of Cr, Mn, Fe, Co, and Ni elements using a synchrotron X-ray absorption fine structure spectroscopy experimental station, with the energy range from -200 eV before the absorption edge to 1000 eV after the absorption edge.

7. The method for quantitatively calculating local lattice distortion of high-entropy alloys according to claim 1, characterized in that: S6 specifically involves: preprocessing and fitting the obtained fine structure spectrum of X-ray absorption using the analysis software Athena and Artemis to obtain the atomic pair spacing r of the nearest neighbor atom j centered on a specific element i. i-j S7 specifically involves substituting the obtained atomic pair spacing parameters into a preset local lattice distortion formula to calculate the local lattice distortion and average lattice distortion of specific element atoms in the high-entropy alloy. The formula for calculating the local lattice distortion is as follows: The formula for calculating the average lattice distortion is as follows: Where, χ i C represents the local lattice distortion of the specific element i. j C represents the atomic percentage of the specific element j in the alloy material. i r represents the atomic percentage of the specific element i in the alloy material. i-j This represents the average atomic pair spacing of the nearest neighbor atom j centered at the specific element i. This represents the average interatomic spacing in an alloy material.

8. A quantitative calculation system for local lattice distortion of high-entropy alloys, characterized in that, include: The diffraction pattern collection module is used to collect X-ray diffraction patterns of high-entropy alloys; The crystal structure determination module is used to analyze and determine the crystal structure of the high-entropy alloy based on the X-ray diffraction pattern. The lattice constant calculation module is used to calculate the lattice constant based on the crystal structure by fitting the full spectrum of the X-ray diffraction pattern. The average atomic pair spacing calculation module is used to calculate the average atomic pair spacing based on the lattice constant and the geometric relationship of the crystal structure. The fine structure spectrum collection module is used to collect the fine structure spectra of X-ray absorption of different alloying elements' K-edge or L-edge in high-entropy alloys. The neighboring average atomic pair spacing calculation module is used to analyze and determine the average atomic pair spacing between the specific element and its nearest neighbor elements through the fine structure spectrum of the specific element; The lattice distortion calculation module is used to substitute the obtained average atomic pair spacing parameter into a preset local lattice distortion formula to calculate the local lattice distortion and average lattice distortion of the specific element atoms in the high-entropy alloy. The local lattice distortion formula is as follows: Where, χ i C represents the local lattice distortion of the specific element i. j r represents the atomic percentage of the specific element j in the alloy material. i-j This represents the average atomic pair spacing of the nearest neighbor atom j centered at the specific element i. This represents the average interatomic spacing in an alloy material.

9. A computer-readable storage medium, characterized in that: The storage medium stores instructions that, when executed, perform a method for quantitative calculation of local lattice distortion in high-entropy alloys as described in any one of claims 1-7.

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