Role of core polarization curvature of screw dislocations in determining the Peierls stress in bcc Ta: A criterion for designing high-performance materials

Guofeng Wang; Alejandro Strachan; Tahir Çağın; William A. Goddard, III

doi:10.1103/PhysRevB.67.140101

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Role of core polarization curvature of screw dislocations in determining the Peierls stress in bcc Ta: A criterion for designing high-performance materials

Guofeng Wang, Alejandro Strachan, Tahir Çağın, and William A. Goddard, III

Phys. Rev. B 67, 140101(R) – Published 28 April 2003

Abstract

We use a family of embedded atom model potentials all based on accurate quantum-mechanical calculations to study the relation between Peierls stress and core properties of the $1 / 2 a 〈 111 〉$ screw dislocation in bcc tantalum (Ta). We find that the Peierls stress $(σ_{P})$ is a function of the core-polarization curvature (Π) near the equilibrium core configuration. Our results suggest that the computationally available quantity Π is a useful criterion for designing high-performance materials.

Received 21 January 2003

DOI:https://doi.org/10.1103/PhysRevB.67.140101

Authors & Affiliations

Guofeng Wang^*, Alejandro Strachan^†, Tahir Çağın, and William A. Goddard, III^‡

Materials and Process Simulation Center, Beckman Institute (139-74), California Institute of Technology, Pasadena, California 91125

^*Present address: Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720.
^†Present address: Los Alamos National Laboratory, Los Alamos, NM 87545.
^‡Author to whom correspondence should be addressed. Email address: wag@wag.caltech.edu

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Vol. 67, Iss. 14 — 1 April 2003

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Physical Review B

covering condensed matter and materials physics