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Kinks in the a/2〈111〉screw dislocation in Ta

Wang, Guofeng and Strachan, Alejandro and Çağin, Tahir and Goddard, William A., III (2001) Kinks in the a/2〈111〉screw dislocation in Ta. Journal of Computer-Aided Materials Design, 8 (2-3). pp. 117-125. ISSN 0928-1045. doi:10.1023/a:1020038515726. https://resolver.caltech.edu/CaltechAUTHORS:20200130-075000932

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Abstract

We study the structure and formation energy of kinks in the 1/2a〈111〉screw dislocations in metallic Tantalum (Ta) using molecular dynamics with a first principles based many-body interatomic potential. In our study, four a/3〈112〉 kinks are constructed in a quadrupole arrangement in the simulation cell. To the simulation cell, we impose periodic boundary conditions in the directions perpendicular to the [111] direction and fix boundary condition in the [111] direction. We find that two, energetically equivalent, core configurations for the 1/2a〈111〈 dislocation lead to 8 distinguishable single kinks and 16 kinds of kink pairs. The different mismatches of the core configurations along [111] direction attributed to the differences in the formation energy for various types of kinks. Formation energies for all possible kinds of isolated single kinks and kink pairs have been determined. It was found that 0.730 eV was the lowest energy cost to form a kink pair in the a/2〈111〉: screw dislocation in Ta.


Item Type:Article
Related URLs:
URLURL TypeDescription
https://doi.org/10.1023/a:1020038515726DOIArticle
ORCID:
AuthorORCID
Wang, Guofeng0000-0001-8249-4101
Strachan, Alejandro0000-0002-4174-9750
Çağin, Tahir0000-0002-3665-0932
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 2001 Kluwer Academic Publishers. Received 15 February 2001; Accepted 1 September 2001.
Subject Keywords:Dislocations; Embedded-Atom-Model Potential; Kinks; Molecular Dynamics; Plasticity
Issue or Number:2-3
DOI:10.1023/a:1020038515726
Record Number:CaltechAUTHORS:20200130-075000932
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20200130-075000932
Official Citation:Wang, G., Strachan, A., Çağin, T. et al. Journal of Computer-Aided Materials Design (2001) 8: 117. https://doi.org/10.1023/A:1020038515726
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:100997
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:30 Jan 2020 19:19
Last Modified:16 Nov 2021 17:58

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