Accurate Calculations of the Peierls Stress in Small Periodic Cells

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.

17 pages, 9 figures

Cited by in corpus (4)

• The influence of transition metal solutes on dislocation core structure and values of Peierls stress and barrier in tungsten
• Ab initio and finite-temperature molecular dynamics studies of lattice resistance in tantalum
• Hierarchical multiscale quantification of material uncertainty
• Complex Strengthening Mechanisms in the NbMoTaW Multi-Principal Element Alloy