Crystal dissociation and slippage energy barrier automatic calculation method based on lattice redirection

Abstract

The invention discloses a crystal dissociation and slippage energy barrier automatic calculation method based on lattice redirection, and belongs to the field of material calculation. The method specifically comprises the following steps: firstly, aiming at a certain crystal, inputting a structure file of the crystal, and reading crystallographic structure information; determining the slip direction of the dissociation plane or the slip plane of the crystal structure according to the read crystallographic structure information; further automatically redirecting the lattice basis vector; then, applying dissociation strain or slippage strain to the redirected crystal structure to generate a strain structure file; conducting structural relaxation and static calculation on the strain structure file in parallel through a first principle method to obtain a dissociation energy [chi](d)-strain d curve or a stacking fault energy [gamma](u)-strain u curve; and finally, fitting the dissociation energy [chi](d)-strain d curve and the fault energy [gamma](u)-strain u curve to obtain dissociation and slippage energy barriers and corresponding critical stress. According to the method, high-throughput calculation of the mechanical property of the material can be achieved, and the method can be used for rapidly screening the high-strength / high-hardness three-dimensional material.

Description

technical field [0001] The invention belongs to the field of material calculation, in particular to an automatic calculation method for crystal dissociation and slip energy barrier based on lattice redirection. Background technique [0002] The dissociation energy barrier and critical stress under dissociation strain determine: the energy barrier and critical stress required to cleave a chemical bond between a given crystal face; the slip energy barrier and critical stress under slip strain represent: given The energy barrier and critical stress of the crystallographic plane along a specific slip direction. Moreover, the stacking fault energy curve calculated based on slip strain determines the misfit energy of dislocations, which is the main determining parameter for dislocation nucleation and slip. [0003] However, up to now, the existing technologies only use dissociation and slip energy barriers and corresponding critical stresses to study specific materials and struct...

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Problems solved by technology

[0003] However, so far, the existing technology only uses dissociation and slip energy barriers and corresponding critical stresses to study specific materials and structures [Physics Reports 826,1-49(2019)], lacking research work on high-throughput calculations

This not only severely limits the application of dissociation and slip energy barriers and corresponding critical stresses in the study of material dislocation properties and strengthening mechanisms, but also is difficult to meet the requirements of dissociation and slip energy barriers and corresponding critical stresses in the "Materials Genome Project". Stress Big Data Requirements

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