High-entropy alloy mechanical property calculation method based on atom occupying behavior in sublattice
A technology of high-entropy alloys and calculation methods, applied in the field of calculation of mechanical properties of high-entropy alloys, can solve problems such as unreasonable calculation methods and inaccurate prediction results
Pending Publication Date: 2021-02-23
FUZHOU UNIV
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The completely ordered model and completely disordered model used in the current literature for intermetallic compounds or multi-principal high-entropy alloys are difficult to reflect this actual structure. Therefore, when predicting the properties of high-entropy alloy materials, the calculation methods are not reasonable. Predictions are not accurate enough
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[0088] The present invention will be further described below in conjunction with the accompanying drawings and embodiments.
[0089] In this embodiment, CoCrFeNi high-entropy alloy is taken as an example to provide a method for calculating the mechanical properties of high-entropy alloys based on the occupation behavior of atoms in sublattices, including the following steps:
[0090] Step S1: According to the literature or other ways, the obtained CoCrFeNi high-entropy alloy is FCC_L1 2 structure, the ratio of atoms occupying apex positions to atoms occupying face center positions is 1:3. ;
[0091] Step S2: According to the phase structure of the alloy system to be calculated, the FCC_L1 of the CoCrFeNi high-entropy alloy 2 The structure is divided into two sets of sublattice structures, the first set of sublattice occupies the body-centered 1a position, the second set of sublattice occupies the 3c position, and the ratio of the number of atoms in the sublattice is 1:3. It...
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Abstract
The invention relates to a high-entropy alloy mechanical property calculation method based on an atom occupying behavior in a sublattice. The method comprises the following steps of S1, obtaining a phase structure of a to-be-calculated alloy system; S2, constructing a sub-lattice model and determining the proportion of the number of atoms of each sub-lattice; S3, constructing a terminal group compound of the alloy system; S4, calculating the thermodynamic data of all the end group compounds and the corresponding relationship between the Gibbs free energy and the temperature; S5, establishing athermodynamic database of the terminal group compound; S6, calculating occupation information of each atom in the sublattice; S7, calculating the number of each kind of atoms in each sublattice, combining the randomly distributed sublattice atoms into an alloy phase lattice, and generating a final crystal cell of the system; and S8, calculating thermodynamic properties and mechanical properties according to the obtained final unit cells of the system. According to the method, the performance of the high-entropy alloy material is accurately predicted on the basis of the occupation ordering behavior of atoms on the sublattices.
Description
technical field [0001] The invention relates to the field of calculation and prediction of metal materials, in particular to a method for calculating the mechanical properties of high-entropy alloys based on the occupancy behavior of atoms in sublattices. Background technique [0002] High-entropy alloy is a new alloy design concept, with many constituent elements, the composition presents equiatomic ratio or near equiatomic ratio, the phase structure is relatively simple, and the main phase composition is FCC, BCC or HCP solid solution. Depending on the composition of the high-entropy alloy and the heat treatment process, the high-entropy alloy may have one or more unique mechanical and chemical properties, such as high strength, high hardness, resistance to high temperature softening behavior, resistance to radiation damage energy, resistance to high temperature oxidation and environmental corrosion capabilities. However, there are many controversies in the field of high-...
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IPC IPC(8): G06F30/20G06F111/08G06F119/08
CPCG06F30/20G06F2111/08G06F2119/08
Inventor 吴波杨开焕刘扬刘涟刘俊超白雪赵艳
Owner FUZHOU UNIV