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High-entropy alloy lattice distortion calculation method based on atom occupation ordering behavior

A high-entropy alloy and atom-occupying technology, which is applied in the fields of computational theoretical chemistry, instrumentation, and informatics, can solve problems such as many speculations and lack of quantitative description, and achieve the effect of accelerating research and development

Active Publication Date: 2021-02-09
FUZHOU UNIV
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Problems solved by technology

The main reason for the controversy is that there are many speculations and lack of quantitative description

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  • High-entropy alloy lattice distortion calculation method based on atom occupation ordering behavior
  • High-entropy alloy lattice distortion calculation method based on atom occupation ordering behavior
  • High-entropy alloy lattice distortion calculation method based on atom occupation ordering behavior

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Embodiment Construction

[0041]The present invention will be further described below in conjunction with the drawings and embodiments.

[0042]The present invention provides a method for calculating lattice distortions of high-entropy alloys based on the ordering behavior of atomic positions, with reference tofigure 1 , Including the following steps:

[0043]Step S1: Based on the phase structure of the high-entropy alloy, construct a corresponding thermodynamic model;

[0044]Step S2:-Obtain the discrete value of Gibbs free energy thermodynamic data of each terminal compound and elemental element in the high-entropy alloy by calculating the phonon spectrum of the density functional perturbation theory;

[0045]Step S3: Based on the preset function model, fitting thermodynamic data, subtracting the reference state function values ​​of the constituent elements, thereby constructing a high-entropy alloy end-group compound thermodynamic database;

[0046]Step S4: Based on the thermodynamic database of terminal compounds and t...

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Abstract

The invention relates to a high-entropy alloy lattice distortion calculation method based on an atom occupation ordering behavior. The method comprises the following steps: S1, constructing a corresponding thermodynamic model; S2, calculating discrete values of the Gibbs free energy thermodynamic data of the end group compounds and the elementary elements in the high-entropy alloy; S3, constructing a thermodynamic database of the high-entropy alloy end-group compound; S4, calculating to obtain the occupation fractions of various elements in the high-entropy alloy on sublattices under the conditions of given components and temperature; s5, constructing a structure model of actual distribution of atoms in the high-entropy alloy; s6, obtaining a structure model after structure optimization; and S7, according to the structure model subjected to structure optimization, substituting the structure model into a preset lattice distortion formula, and calculating to obtain the total distortion amount, the average distortion amount and the relative lattice distortion amount of the high-entropy alloy. According to the method, the lattice distortion effect of the high-entropy alloy is quantitatively calculated.

Description

Technical field[0001]The invention relates to the field of metal material microstructure design, in particular to a method for calculating lattice distortions of high-entropy alloys based on the ordering behavior of atomic occupancy.Background technique[0002]High-entropy alloy, as a new type of metal material developed in the past 20 years, is an epoch-making alloy composition and structure design concept, which breaks through the bottleneck of traditional alloy research thinking facing the limited types of alloys. Since the first official report in 2004, it has aroused widespread attention in the international academic field and set off a research boom. High-entropy alloys have unique alloy composition characteristics, consisting of multiple elements in equal or nearly equal atomic ratios. The phase structure is relatively simple, with face-centered cubic structure (FCC), body-centered cubic structure (BCC) or Hexagonal close packed structure (HCP) is the main component phase, plus...

Claims

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Application Information

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IPC IPC(8): G16C10/00
CPCG16C10/00
Inventor 吴波刘涟赵艳杨开焕刘扬白雪刘俊超张隆昆何智汉
Owner FUZHOU UNIV
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