Article ID Journal Published Year Pages File Type
1562923 Computational Materials Science 2009 4 Pages PDF
Abstract

A recently developed approach to exploring cavitation and fracture processes from molecular dynamics simulations is transferred to shear deformation. The unprejudiced mechanistic analysis is demonstrated for two test cases, a single crystalline model of aluminum and a modified aluminum block. The modification is initially incorporated by removing an atomic layer from the single crystalline model. However, in the course of sampling the trajectory space of deformation routes, this deficient structure is optimized in favor of a polycrystal. For the latter model, our approach allows the investigation of shear deformation by dislocation slipping along the grain boundaries.

Related Topics
Physical Sciences and Engineering Engineering Computational Mechanics
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