Calculation method of lattice distortion of high-entropy alloy based on atomic occupancy ordering behavior

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

CN112349352BActive Publication Date: 2022-05-27FUZHOU UNIV
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Patent Information

Authority / Receiving Office
CN · China
Patent Type
Patents(China)
Current Assignee / Owner
Publication Date
2022-05-27

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Abstract

The invention relates to a method for calculating the lattice distortion of high-entropy alloys based on the ordering behavior of atomic occupancy, comprising the following steps: step S1: constructing a corresponding thermodynamic model; step S2: calculating each end group compound and The discrete value of the Gibbs free energy thermodynamic data of elemental elements; Step S3: build the thermodynamic database of high-entropy alloy end group compounds; The occupancy fraction on the lattice; Step S5: construct the structural model of the actual distribution of atoms in the high-entropy alloy; Step S6: obtain the structural model after the structure optimization; Step S7: according to the structural model after the structural optimization, substitute the preset crystal The lattice distortion formula is used to calculate the total distortion, average distortion and relative lattice distortion of the high-entropy alloy. The invention realizes the quantitative calculation of the lattice distortion effect of the high-entropy alloy.
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Description

technical field

[0001] The invention relates to the field of metal material microstructure design, in particular to a high-entropy alloy lattice distortion calculation method based on atomic occupancy ordering behavior. Background technique

[0002] As a new type of metal material developed in the past 20 years, high-entropy alloy is an epoch-making alloy composition and structure design concept, breaking through the bottleneck of limited alloy types faced by traditional alloy research ideas. Since the first official report in 2004, it has attracted widespread attention in the international academic field and set off a research upsurge. High-entropy alloys have unique alloy composition characteristics, consisting of a variety of elements in equiatomic or near-equiatomic ratios, while the phase structure is relatively simple, with face-centered cubic (FCC), body-centered cubic (BCC) or Hexagonal close-packed structure (HCP) is the main constituent phase, plus a small amount ...

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Embodiment Construction

[0041] The present invention will be further described below with reference to the accompanying drawings and embodiments.

[0042] The present invention provides a method for calculating the lattice distortion value of high-entropy alloys based on atomic occupancy and ordering behavior. figure 1 , including the following steps:

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

[0044] Step S2:-by calculating the phonon spectrum of density functional perturbation theory, obtain discrete values ​​of Gibbs free energy thermodynamic data of each end group compound and elemental element in the high-entropy alloy;

[0045] Step S3: based on the preset function model, fitting thermodynamic data, deducting the reference state function value of the constituent element, thereby constructing a high-entropy alloy end-group compound thermodynamic database;

[0046] Step S4: based on the terminal compound thermodynamic datab...