Using a scalar parameter to trace dislocation evolution in atomistic modeling

J. B. Yang; Z. F. Zhang; Y. N. Osetsky; R. E. Stoller

doi:10.1016/j.commatsci.2014.08.052

Using a scalar parameter to trace dislocation evolution in atomistic modeling

J. B. Yang, Z. F. Zhang, Y. N. Osetsky, R. E. Stoller

Microstructural Evolution Modeling

Research output: Contribution to journal › Article › peer-review

12 Scopus citations

Abstract

A scalar γ-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 γ-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.

Original language	English
Pages (from-to)	85-89
Number of pages	5
Journal	Computational Materials Science
Volume	96
Issue number	PA
DOIs	https://doi.org/10.1016/j.commatsci.2014.08.052
State	Published - Jan 2015

Funding

This research was supported by the Program of “One Hundred Talented People” of the Chinese Academy of Sciences (JBY), the National Natural Science Foundation of China (NSFC) under grant No. 51331007, the U.S. Department of Energy, Office of Basic Energy Sciences, Materials Sciences and Engineering Division (YNO and JBY) and the Office of Fusion Energy Sciences (RES).

Funders	Funder number
U.S. Department of Energy
Basic Energy Sciences
Fusion Energy Sciences
Division of Materials Sciences and Engineering
National Natural Science Foundation of China	51331007
Chinese Academy of Sciences

Keywords

Atomistic modeling
Dislocation
Nye tensor
Plastic deformation
Simulation

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10.1016/j.commatsci.2014.08.052

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abstract = "A scalar γ-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 γ-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.",

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AU - Zhang, Z. F.

AU - Osetsky, Y. N.

AU - Stoller, R. E.

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AB - A scalar γ-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 γ-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.

KW - Atomistic modeling

KW - Dislocation

KW - Nye tensor

KW - Plastic deformation

KW - Simulation

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JO - Computational Materials Science

JF - Computational Materials Science

IS - PA

ER -

Using a scalar parameter to trace dislocation evolution in atomistic modeling

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Keywords

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