Method for calculating configuration entropy of high-entropy alloy based on atomic placeholder ordering behavior

A high-entropy alloy and atomic occupancy technology, applied in the field of high-entropy alloy configuration entropy calculation, can solve the problems of high experimental cost and complex experimental technology, and achieve profound physical connotation, high research efficiency and strong universality. Effect

Active Publication Date: 2021-04-09
FUZHOU UNIV
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Problems solved by technology

It is expected to solve the problems of complex experimental techniques and high experimental costs in the quantitative study of the configuration entropy of high-entropy alloys by experimental means

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  • Method for calculating configuration entropy of high-entropy alloy based on atomic placeholder ordering behavior
  • Method for calculating configuration entropy of high-entropy alloy based on atomic placeholder ordering behavior
  • Method for calculating configuration entropy of high-entropy alloy based on atomic placeholder ordering behavior

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Embodiment Construction

[0062] The technical solution of the present invention will be specifically described below in conjunction with the accompanying drawings.

[0063] Such as Figure 7 As shown, the present invention is based on the calculation method of the high-entropy alloy configuration entropy of atomic occupancy ordering behavior, comprising the following steps:

[0064] Step S1, based on the phase structure of the high-entropy alloy, construct a corresponding sublattice model, and establish an end group compound of the alloy system;

[0065] Step S2, combining the first-principles VASP calculation software package with the phonon calculation software package Phonopy to calculate the discrete values ​​of the Gibbs free energy thermodynamic data of each terminal compound and elemental element in the high-entropy alloy;

[0066] Step S3. According to the corresponding relationship between the obtained Gibbs free energy and temperature, the functional relational expression of the phase diagr...

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Abstract

The invention relates to a method for calculating the configuration entropy of a high-entropy alloy based on an atomic placeholder ordering behavior. The method comprises the following steps: constructing a corresponding sublattice model based on a phase structure of the high-entropy alloy, and establishing an end-group compound of an alloy system; calculating discrete values of Gibbs free energy thermodynamic data of end group compounds and elementary elements in the high-entropy alloy through combination of a first principle VASP calculation software package and a phonopy calculation software package Phonopy; according to the obtained corresponding relation between the Gibbs free energy and the temperature, by using a function relational expression of a phase diagram calculation method, performing fitting by using a mathematical software package to obtain all parameters of the function relational expression, and establishing a formatted thermodynamic database of the terminal group compound, and finally, calculating occupation information of each atom in the sublattice; and calculating the configuration entropy of the system according to the occupation information of each atom in the sublattice. According to the method, the precise occupation law of atoms is quantitatively researched from the thermodynamic perspective, the physical connotation is deep, the research efficiency is high, and the universality is high.

Description

technical field [0001] The invention belongs to the field of configuration entropy calculation of metal materials, in particular to a method for calculating the configuration entropy of high-entropy alloys based on atomic position ordering behavior. Background technique [0002] Metal materials are closely related to the development of human society. Most alloy systems are based on one metal element, and different alloys are produced by adding different alloy elements, such as Al-based aluminum alloys, Fe-based steel materials, Titanium alloys mainly composed of Ti, etc. Unlike traditional alloy design concepts, HEAs are not based on just one or two elements, but contain at least five major elements at equal or approximately equal atomic percentages, with no apparent difference between solute and solvent. Since Prof. Ye Junwei of Tsinghua University in Taiwan proposed the design concept of high-entropy alloys in 2004, the formation mechanism of high-entropy alloys, mixed en...

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16C60/00G16C10/00
CPCG16C60/00G16C10/00
Inventor 吴波张隆昆赵艳杨开焕刘扬刘涟何智汉
Owner FUZHOU UNIV
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