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 | ||||||||||
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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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