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Bond-order potential for simulations of extended defects in tungsten

: Mrovec, M.; Gröger, R.; Bailey, A.G.; Nguyen-Manh, D.; Elsässer, C.; Vitek, V.

Postprint urn:nbn:de:0011-n-593322 (336 KByte PDF)
MD5 Fingerprint: 2b8bfacca698e3dbde960235fc0fe95f
Created on: 10.4.2009

Physical Review. B 75 (2007), No.10, Art. 104119, 16 pp.
ISSN: 0163-1829
ISSN: 1098-0121
ISSN: 0556-2805
ISSN: 2469-9950
Journal Article, Electronic Publication
Fraunhofer IWM ()
bond-order; plastic deformation

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.