The mechanical properties and electronic structures of V, Cr, Mn, Fe, Ni atoms doped MoCoB by first‐principles calculation.

MoCoB‐based cermets have been regarded as the potential substitution of WC cermets with high hardness, high melting point and high oxidation resistance. Ternary borides‐based cermets are widely used in extreme environment, such as high‐pressure environment. Therefore, it is significant to explore the mechanical properties and electronic structures of transition elements X (X = V, Mn, Fe, Ni) atoms doped MoCoB under high pressure, which are performed by first‐principles calculations to provide guidance for industry applications. The analysis of cohesive energy and formation enthalpy indicates high pressure leads to unstable states with lower lattice constants and crystal volumes. The deviation of cohesive energy and formation enthalpy indicate Mo4Co3FeB4 and Mo4Co3NiB4 have similar stability. The shear modulus, Young's modulus and bulk modulus increase under high pressure, which consists with the increasing of covalence. The variation of ductility and anisotropy indicate similar upward trend, which is verified by Poisson's ratio, B/G ratio and anisotropy index AU. The analysis of overlap population indicates high pressure leads to the increasing of covalence of B‐Co covalent bonds and the decreasing of the covalence of B‐Mo covalent bonds. The analysis of electronic structures indicates the high pressure leads to higher hybridization and lower density of states of metallic bonds. The analysis of charge density difference consists with the variation of mechanical properties, implying shorter bond length and higher bonds strength under high pressure. [ABSTRACT FROM AUTHOR]