Bimetallic interface self-adaptive loading simulation method based on selected area stress criterion

Abstract

The invention discloses a bimetallic interface self-adaptive loading simulation method based on a selected area stress criterion, and belongs to the field of molecular statics simulation. Firstly, a bimetal interface model is simulated, region division is performed, an extension box is obtained through periodic boundary conditions, a neighbor set of atoms in the extension box is established, the volume of each atom is calculated, and statistics is performed on stress in a feature region. If the stresses of the upper layer and the lower layer in the feature region do not reach the stress balance, applying local strain to the variable region of the bimetal interface model for different loading modes until the stresses in the feature region reach the balance. And then the iteration failure frequency of applying the local strain are counted until the total iteration failure frequency is greater than the iteration frequency preset by the user, the stress of the current feature region is output, the minimized energy of the bimetallic interface model is calculated through CG and FIRE methods, and the atomic coordinates are updated. According to the invention, internal stress balance of multiple system states is realized, and an accurate result of bimetallic interface loading simulation is obtained.

Description

technical field [0001] The invention belongs to the field of molecular statics simulation in materials science, and specifically relates to an adaptive loading simulation method for a bimetallic interface based on a selected area stress criterion. Background technique [0002] Interfaces are plane defects in crystals, which have an extremely important impact 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 act as 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 interface structure will directly affect the nucleation mode of dislocations and the sliding mode of the interface, thereby chang...

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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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