Year: 2021
Author: Shuyang Dai, Fengru Wang, Yang Xiang, Jerry Zhijian Yang, Cheng Yuan
CSIAM Transactions on Applied Mathematics, Vol. 2 (2021), Iss. 1 : pp. 175–194
Abstract
The movement of dislocations and the corresponding crystal plastic deformation are highly influenced by the interaction between dislocations and nearby free surfaces. The boundary condition for inclination angle $θ$inc which indicates the relation between a dislocation line and the surface is one of the key ingredients in the dislocation dynamic simulations. In this paper, we first present a systematical study on $θ$inc by molecular static simulations in BCC-irons samples. We also study the inclination angle by using molecular dynamic simulations. A continuum description of inclination angle in both static and dynamic cases is derived based on Onsager's variational principle. We show that the results obtained from continuum description are in good agreement with the molecular simulations. These results can serve as boundary conditions for dislocation dynamics simulations.
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Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/10.4208/csiam-am.SO-2020-0003
CSIAM Transactions on Applied Mathematics, Vol. 2 (2021), Iss. 1 : pp. 175–194
Published online: 2021-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 20
Keywords: Dislocation dislocation dynamics boundary conditions analytical model Onsager's variational principle.