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Ti-Al-V ternary alloy molecular dynamics alpha + beta two-phase geometric model construction and potential function fitting method

A technology of molecular dynamics and ternary alloys, applied in informatics, computational theoretical chemistry, instruments, etc., can solve the problems of stress-strain characteristics, multi-phase polycrystalline structure interaction research errors, etc., to save practical costs and reduce the number of experiments , the effect of improving the calculation accuracy

Active Publication Date: 2021-06-18
SUZHOU CHIEN SHIUNG INST OF TECH
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Problems solved by technology

The potential function of the Ti-Al-V ternary alloy formed by this fitting method can accurately analyze the research on the effect of high-temperature radiation and the phase transformation behavior under thermodynamic action, but it has little effect on the microscopic defects of metal materials and the stress-strain characteristics under mechanical action, There are obvious errors in the research on the interaction of multiphase and polycrystalline structures.

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  • Ti-Al-V ternary alloy molecular dynamics alpha + beta two-phase geometric model construction and potential function fitting method
  • Ti-Al-V ternary alloy molecular dynamics alpha + beta two-phase geometric model construction and potential function fitting method
  • Ti-Al-V ternary alloy molecular dynamics alpha + beta two-phase geometric model construction and potential function fitting method

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Embodiment

[0020] Taking the Ti6Al4V dual-phase titanium alloy material as an example, the construction of the molecular dynamics α+β dual-phase geometric model of the Ti-Al-V ternary alloy and the fitting method of the potential function are described in detail.

[0021] In the Ti6Al4V dual-phase titanium alloy, the proportions (wt%) of Ti, Al, and V atoms are 90%, 6%, and 4%, respectively, and the proportions of Ti, Al, and V atoms are 86.2%: 10.2%: 3.6 %.

[0022] Assuming that the total number of atoms in the unit cell is n, the number of Al atoms is n 1 =n×10.2%, the number of V atoms n 2 =n×3.6%, the number of Ti atoms is n 3 = n x 86.2%.

[0023] 1) According to the α+β dual-phase titanium alloy high-temperature X-ray diffraction test, the Ti-Al-V ternary alloy at room temperature is divided into Ti-Al-based α phase and Ti-V-based β phase, and adopts Polycrystalline model of α and β phases constructed by Voronoi subdivision method;

[0024] 2) Combine the α phase and β phase ...

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Abstract

The invention belongs to the field of material molecular dynamics, relates to a ternary alloy two-phase material molecular dynamics modeling and potential function fitting method, and particularly discloses a Ti-Al-V ternary alloy molecular dynamics alpha + beta two-phase geometric model construction and potential function fitting method. The method comprises the following steps: dividing a Ti-Al-V ternary alloy at normal temperature into an alpha phase mainly comprising Ti-Al and a beta phase mainly comprising Ti-V according to a high-temperature X-ray diffraction test of an alpha + beta double-phase titanium alloy, and constructing a polycrystalline model of the alpha phase and the beta phase by adopting a Voronoi subdivision method; combining the alpha-phase polycrystalline model and the beta-phase polycrystalline model, and constructing a Ti-Al-V ternary alloy alpha + beta multi-phase polycrystalline model; and on the basis of the constructed multiphase polycrystalline model, adopting a binary alloy 2NN-MEAM potential function to fit an inter-atomic interaction relationship, and representing the atomic interaction potential of the Ti-Al-V ternary alloy system.

Description

technical field [0001] The invention belongs to the field of molecular dynamics of materials, relates to molecular dynamics modeling and potential function fitting methods of ternary alloy dual-phase materials, and specifically discloses a Ti-Al-V ternary alloy molecular dynamics α+β dual-phase geometry Model construction and potential function fitting method. Background technique [0002] Molecular dynamics is a comprehensive technique combining physics, mathematics and chemistry. It mainly relies on the standpoint of interparticle interaction and Newton's law of motion to simulate the motion of molecular systems, and uses statistical physics as a bridge to grasp the macroscopic properties by studying the microscopic properties of substances. Its potential function and model structure have a great influence on the accuracy of the simulation. [0003] For the Ti-Al-V ternary alloy phase, the main modeling method currently adopted is to establish a Ti atom unit cell model, ...

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16C10/00
CPCG16C10/00
Inventor 纪飞飞周晓刚郑爱权石彩华
Owner SUZHOU CHIEN SHIUNG INST OF TECH
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