Mrovec, MatousGröger, RomanBailey, Aimee GotwayNguyen-Manh, DucElsässer, ChristianVitek, Vaclav2023-05-232023-05-232007-03-302011-05-12https://repository.upenn.edu/handle/20.500.14332/42836We 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.Physical Sciences and MathematicsPhysicsArticle