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Title: Using a scalar parameter to trace dislocation evolution in atomistic modeling

Abstract

A scalar gamma-parameter is proposed from the Nye tensor. Its maximum value occurs along a dislocation line, either straight or curved, when the coordinate system is purposely chosen. This parameter can be easily obtained from the Nye tensor calculated at each atom in atomistic modeling. Using the gamma-parameter, a fully automated approach is developed to determine core atoms and the Burgers vectors of dislocations simultaneously. The approach is validated by revealing the smallest dislocation loop and by tracing the whole formation process of complicated dislocation networks on the fly.

Authors:
 [1];  [2];  [1];  [1]
  1. ORNL
  2. Shenyang National Laboratory for Materials Science
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1162087
DOE Contract Number:
DE-AC05-00OR22725
Resource Type:
Journal Article
Resource Relation:
Journal Name: Computational Materials Science; Journal Volume: 96
Country of Publication:
United States
Language:
English
Subject:
Dislocation; Nye Tensor; Plastic Deformation; Atomistic Modeling

Citation Formats

Yang, Jinbo, Zhang, Z F, Osetskiy, Yury N, and Stoller, Roger E. Using a scalar parameter to trace dislocation evolution in atomistic modeling. United States: N. p., 2015. Web. doi:10.1016/j.commatsci.2014.08.052.
Yang, Jinbo, Zhang, Z F, Osetskiy, Yury N, & Stoller, Roger E. Using a scalar parameter to trace dislocation evolution in atomistic modeling. United States. doi:10.1016/j.commatsci.2014.08.052.
Yang, Jinbo, Zhang, Z F, Osetskiy, Yury N, and Stoller, Roger E. Thu . "Using a scalar parameter to trace dislocation evolution in atomistic modeling". United States. doi:10.1016/j.commatsci.2014.08.052. https://www.osti.gov/servlets/purl/1162087.
@article{osti_1162087,
title = {Using a scalar parameter to trace dislocation evolution in atomistic modeling},
author = {Yang, Jinbo and Zhang, Z F and Osetskiy, Yury N and Stoller, Roger E},
abstractNote = {A scalar gamma-parameter is proposed from the Nye tensor. Its maximum value occurs along a dislocation line, either straight or curved, when the coordinate system is purposely chosen. This parameter can be easily obtained from the Nye tensor calculated at each atom in atomistic modeling. Using the gamma-parameter, a fully automated approach is developed to determine core atoms and the Burgers vectors of dislocations simultaneously. The approach is validated by revealing the smallest dislocation loop and by tracing the whole formation process of complicated dislocation networks on the fly.},
doi = {10.1016/j.commatsci.2014.08.052},
journal = {Computational Materials Science},
number = ,
volume = 96,
place = {United States},
year = {Thu Jan 01 00:00:00 EST 2015},
month = {Thu Jan 01 00:00:00 EST 2015}
}