A bimetallic interface adaptive loading simulation method based on selected area stress criterion

Abstract

The invention discloses a bimetallic interface adaptive loading simulation method based on a selected area stress criterion, which belongs to the field of molecular statics simulation. Firstly, the bimetallic interface model is simulated and the region is divided. The extended box is obtained through the periodic boundary conditions, the neighbor set of each atom in the extended box is established, the volume of each atom is calculated, and the stress in the characteristic region is calculated. If the stress of the upper and lower layers in the characteristic area does not reach the stress equilibrium, for different loading modes, local strain is applied to the variable area of ​​the bimetallic interface model until the stress in the characteristic area reaches equilibrium. Then count the number of failed iterations of applying local strain until the total number of failed iterations is greater than the number of iterations preset by the user, output the current stress in the characteristic region, calculate the bimetallic interface model minimization energy by CG and FIRE methods, and update the atomic coordinates. The invention realizes the internal stress balance of various system states, and obtains the accurate results of the bimetal interface loading simulation.

Description

technical field [0001] The invention belongs to the field of molecular statics simulation in materials science, in particular to a bimetallic interface adaptive loading simulation method based on selected area stress criterion. Background technique [0002] Interfaces are surface defects in crystals, which have an extremely important influence on the properties and transformations of crystalline materials. For dislocations, on the one hand, the interface can hinder the movement of slip dislocations, and can also decompose and absorb dislocations; on the other hand, the interface can also be the source of defects such as dislocations, thereby causing interface strengthening and improving the strength of the material. [0003] In recent years, a large number of computational simulations and experimental studies have found that the interfacial structure directly affects the nucleation mode of dislocations and the sliding mode of the interface, thereby changing the mechanical st...

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Problems solved by technology

[0005] In order to fundamentally solve the problem of model construction before the interface dislocation nucleation mechanism and deformation mechanism, the present invention has developed an internal stress balance method that can be applied to a wide range of system ranges and model structures, specifically a method based on selected area stress Criterion-Based Adaptive Loading Simulation Method for Bimetallic Interface

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