First-principles data for vacancy formation and Fe, Co, and Ni segregation at a special Σ2 grain boundary in WC

Density-functional-theory calculations for W–C-, W–W-, and C–C-terminated special twist Σ2 grain boundaries in hexagonal WC; C and W vacancies at interfacial and bulk-like positions; and substitutional Fe, Co, and Ni at selected W-sublattice sites. The dataset includes paired calculations on the inequivalent boundary side, Fe spin-polarization and dipole-correction checks, and calculations used for projected electronic states and Bader-charge analysis. Creator affiliations: Mikhail V. Petrik and Yuri N. Gornostyrev — M.N. Mikheev Institute of Metal Physics, Ural Branch of the Russian Academy of Sciences, Ekaterinburg, Russian Federation; Kamil R. Mukhamatchin — National Research Lobachevsky State University of Nizhny Novgorod and Kozma Minin Nizhny Novgorod State Pedagogical University, Nizhny Novgorod, Russian Federation; Marina V. Bastrakova, Ekaterina S. Starostina, and Pavel V. Andreev — National Research Lobachevsky State University of Nizhny Novgorod, Nizhny Novgorod, Russian Federation. Funding: Russian Science Foundation grant 22-73-10175.