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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.
Mrovec, M., Gröger, R., Bailey, A. G., Nguyen-Manh, D., Elsässer, C., & Vitek, V. (2007). Bond-Order Potential for Simulations of Extended Defects in Tungsten. Retrieved from https://repository.upenn.edu/physics_papers/147
Date Posted: 12 May 2011
This document has been peer reviewed.