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

This dataset supports a density-functional-theory study of W–C-, W–W-, and C–C-terminated special twist Σ2 grain boundaries in hexagonal WC, vacancy formation at the lowest-energy W–C termination, and layer-resolved substitutional Fe, Co, and Ni segregation. It contains canonical VASP input files, relaxed structures, selected output files, validation tables, analysis scripts, and numerical source data for all reported grain-boundary, vacancy-formation, and segregation energies. Raw VASP files are included for the grain-boundary, interfacial-vacancy, and segregation calculations. The original files for the two 128-atom bulk-vacancy reference calculations were not retained; their reported values and computational protocol are provided as source data and metadata. Reported zero-temperature energy differences use the final VASP energy(sigma→0), except that the raw-file energy convention of the two unarchived bulk-reference values cannot be independently rechecked. VASP POTCAR files are excluded because redistribution is restricted by the VASP license; pseudopotential identifiers and SHA-256 hashes are supplied for the archived calculations instead. 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.