Method for simulating aging process of multi-component alloy system

Abstract

The invention relates to a multi-component alloy system aging process simulation method, and relates to the field of alloy material microscopic property simulation prediction.The method comprises the steps that atoms of a multi-component alloy system are obtained, and a structure file is constructed according to the atoms; calculating the static total energy of the multi-component alloy system by using a first principle according to the structure file; constructing a structure-energy database according to the static total energy and the structure file; constructing a multi-component system machine learning potential function model according to the structure-energy database by using big data and an artificial intelligence method; and performing high-temperature aging process simulation according to the multi-component system machine learning potential function model by utilizing a Monte Carlo method to obtain a high-temperature aging process simulation result. According to the invention, multi-scale evolution simulation of the aging process of the multi-component alloy system can be realized.

Description

technical field [0001] The invention relates to the field of simulation and prediction of microscopic properties of alloy materials, in particular to a method for simulating the aging process of a multi-component alloy system. Background technique [0002] Modern alloy materials are usually composed of multiple components with complex components, and the coupling between multiple components makes the study of alloy technology and properties extremely difficult. When studying alloy materials, research to find an alloy composition ratio that matches specific properties is critical in engineering. In addition, it is still a challenging research problem to interpret the influence of composition on the properties of alloys from the microscopic scales such as atoms and molecules, and to study the microscopic physical and chemical mechanisms of alloy properties, which has important scientific significance. [0003] For precipitation-strengthened alloy materials such as nickel-base...

AI Technical Summary

Problems solved by technology

However, classical material calculation and simulation methods usually only involve binary alloys and a small part of ternary alloys, and seldom focus on multi-element alloy systems.

In addition, classical material calculation and simulation methods only involve a single scale, while the performance of material properties is multi-scale

Therefore, it is difficult to comprehensively explain the mechanism and source of alloy properties by single-scale computational simulation methods.

For example, the first-principles calculation of the material system contains at most hundreds of thousands of atoms, and it is difficult to study the effects of various alloying elements due to the periodic boundary conditions; the classical Monte Carlo simulation relies heavily on empirical potentials, which has many limitations: The development of the potential is very time-consuming and labor-intensive, it is difficult to describe the multi-component system, and there is a lack of atomic-scale interpretation; although the first-principle molecular dynamics realizes the coupling of the atomic scale and the molecular scale, this method has very high computational complexity. The time cost of computational simulation is very high, and it is difficult to achieve long-term simulation of material systems

However, the actual alloy material has a variety of components, and there will be complex coupling between the components

In addition, the high-temperature aging heat treatment of alloys usually takes several hours or even days, involving processes such as alloy atom diffusion and precipitation phase separation. It is difficult to simulate the aging process of multi-component alloy systems with the single use of the above methods

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