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Accurate calculations of the Peierls stress in small periodic cells

Segall, D. E. and Arias, T. A. and Strachan, A. and Goddard, William A., III (2001) Accurate calculations of the Peierls stress in small periodic cells. Journal of Computer-Aided Materials Design, 8 (2-3). pp. 161-172. ISSN 0928-1045. https://resolver.caltech.edu/CaltechAUTHORS:20190626-153654888

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Abstract

The Peierls stress for a [111]-screw dislocation in bcc Tantalum is calculated using an embedded atom potential. More importantly, a method is presented which allows accurate calculations of the Peierls stress in the smallest periodic cells. This method can be easily applied to ab initio calculations, where only the smallest unit cells capable of containing a dislocation can be conviently used. The calculation specifically focuses on the case where the maximum resolved shear stress is along a {110}-plane.


Item Type:Article
Related URLs:
URLURL TypeDescription
https://doi.org/10.1023/a:1020001527113DOIArticle
https://link.springer.com/article/10.1023%2FA%3A1020001527113PublisherArticle
ORCID:
AuthorORCID
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 2001 Kluwer Academic Publishers.
Subject Keywords:Ab initio; Boundary conditions; Dislocation; Peierls stress; Tantalum
Other Numbering System:
Other Numbering System NameOther Numbering System ID
WAG0469
Issue or Number:2-3
Record Number:CaltechAUTHORS:20190626-153654888
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20190626-153654888
Official Citation:Segall, D., Arias, T., Strachan, A. et al. Journal of Computer-Aided Materials Design (2001) 8: 161. https://doi.org/10.1023/A:1020001527113
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:96755
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:27 Jun 2019 01:50
Last Modified:03 Oct 2019 21:25

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