Accurate Calculations of the Peierls Stress in Small Periodic Cells

Details Accurate Calculations of the Peierls Stress in Small Periodic Cells Accurate Calculations of the Peierls Stress in Small Periodic Cells

2001-03-03

arxiv.org/abs/cond-mat/0103084v1

Journal of Computer-Aided Material Design, Vol. 8 (2001) pp. 161-172

Physics

Condensed Matter

Materials Science

17 pages, 9 figures

Scientific paper

10.1023/A:1020001527113

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.

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