Departmental Papers (MSE)

Document Type

Journal Article

Date of this Version

March 2007

Abstract

We present a bond-order potential (BOP) for the bcc transition metal tungsten. The bond-order potentials are a real-space semiempirical scheme for the description of interatomic interactions based on the tight-binding approximation. In the hierarchy of atomic-scale-modeling methods the BOPs thus provide a direct bridge between electronic-structure and atomistic techniques. Two variants of the BOP were constructed and extensively tested against accurate first-principles methods in order to assess the potentials' reliability and applicability. A comparison of the BOP with a central-force potential is used to demonstrate that a correct description of directional mixed covalent and metallic bonds is crucial for a successful and fully transferable model. The potentials are applied in studies of low-index surfaces, symmetrical tilt grain boundaries, and dislocations.

Comments

Reprinted from Physical Review B, Volume 75, Article 104119, 16 pages.
Publisher URL: http://dx.doi.org/10.1103/PhysRevB.75.104119

Keywords

tungsten, extended defects, potential energy functions, tight-binding calculations, band structure, tilt boundaries, dislocations

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Date Posted: 02 April 2007

This document has been peer reviewed.