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Accurate calculations of the Peierls stress in small periodic cells

Cornell Affiliated Author(s)

Author

D.E. Segall
Tomas Arias
A. Strachan
W.A. Goddard III

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.

Date Published

Journal

Journal of Computer-Aided Materials Design

Volume

8

Issue

2-3

Number of Pages

161-172,

URL

https://www.scopus.com/inward/record.uri?eid=2-s2.0-0036042177&doi=10.1023%2fA%3a1020001527113&partnerID=40&md5=d825cba3259b8a30c5b49bb0bf147662

DOI

10.1023/A:1020001527113

Group (Lab)

Tomas Arias Group

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