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Title: On the elastic–plastic decomposition of crystal deformation at the atomic scale

Given two snapshots of an atomistic system, taken at different stages of the deformation process, one can compute the incremental deformation gradient field, F, as defined by continuum mechanics theory, from the displacements of atoms. However, such a kinematic analysis of the total deformation does not reveal the respective contributions of elastic and plastic deformation. We develop a practical technique to perform the multiplicative decomposition of the deformation field, F = FeFp, into elastic and plastic parts for the case of crystalline materials. The described computational analysis method can be used to quantify plastic deformation in a material due to crystal slip-based mechanisms in molecular dynamics and molecular statics simulations. The knowledge of the plastic deformation field, Fp, and its variation with time can provide insight into the number, motion and localization of relevant crystal defects such as dislocations. As a result, the computed elastic field, Fe, provides information about inhomogeneous lattice strains and lattice rotations induced by the presence of defects.
Authors:
 [1] ;  [1]
  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Publication Date:
OSTI Identifier:
1313562
Report Number(s):
LLNL-JRNL--509653
Journal ID: ISSN 0965-0393
Grant/Contract Number:
AC52-07NA27344
Type:
Accepted Manuscript
Journal Name:
Modelling and Simulation in Materials Science and Engineering
Additional Journal Information:
Journal Volume: 20; Journal Issue: 3; Journal ID: ISSN 0965-0393
Publisher:
IOP Publishing
Research Org:
Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY