Construction of a ti-al-v ternary alloy molecular dynamics α+β two-phase geometric model and potential function fitting method

Abstract

The invention belongs to the field of material molecular dynamics, 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. First, according to the high-temperature X-ray diffraction test of α+β dual-phase titanium alloy, the Ti-Al-V ternary alloy at room temperature is divided into Ti-Al-dominated α phase and Ti-V-dominated β phase, and the The Voronoi subdivision method is used to construct polycrystalline models of α and β phases; the polycrystalline models of α and β phases are combined to construct a Ti‑Al‑V ternary alloy α+β multiphase polycrystalline model; based on the constructed multiphase polycrystalline The model uses the binary alloy 2NN‑MEAM potential function to fit the interaction relationship between atoms, and characterizes 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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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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