title: A new type of vanadium carbide V5C3 and its hardening by tuning Fermi energy.
abstract: Transition metal compounds usually have various stoichiometries and crystal structures due to the coexistence of metallic, covalent, and ionic bonds in them. This flexibility provides a lot of candidates for materials design. Taking the V-C binary system as an example, here we report the first-principles prediction of a new type of vanadium carbide, V5C3, which has an unprecedented stoichiometry in the V-C system, and is energetically and mechanically stable. The material is abnormally much harder than neighboring compounds in the V-C phase diagram, and can be further hardened by tuning the Fermi energy.
authors.affiliation: Department of Physics, University of Science and Technology Beijing, Beijing 100083, China.
authors.forename: Wandong
authors.initials: W
authors.lastname: Xing
authors.affiliation: Department of Physics, University of Science and Technology Beijing, Beijing 100083, China.
authors.forename: Fanyan
authors.initials: F
authors.lastname: Meng
authors.affiliation: National Center for Electron Microscopy in Beijing, School of Materials Science and Engineering, Tsinghua University, Beijing 100084, China.
authors.forename: Rong
authors.initials: R
authors.lastname: Yu