Mrovec, M.M.MrovecGröger, R.R.GrögerBailey, A.G.A.G.BaileyNguyen-Manh, D.D.Nguyen-ManhElsässer, C.C.ElsässerVitek, V.V.Vitek2022-03-0310.4.20092007https://publica.fraunhofer.de/handle/publica/21301210.1103/PhysRevB.75.10411910.24406/publica-r-213012We 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.enbond-orderplastic deformation620530journal article