Mechanical Stiffening Of Transition Metal Carbides: XC X= Ti, Zr, Nb, Hf, Ta)

摘要

The pressure dependent ductile (brittle) nature of XC (X = Ti, Zr, Nb, Hf, Ta) transition metal carbides compound is computed by formulating an effective interionic interaction potential consisting the long-range Coulomb, charge transfer, covalency, van der Waals interaction and the short-range repulsive interaction upto second-neighbor ions within the Hafemeister and Flygare approach with modified ionic charge is developed. The pressure dependent Poisson's ratio v, and the ratio R_(BT/GH) of B (bulk modulus) over G_H (Voigt averaged shear modulus) are calculated. It is noticed that XC (X= Ti, Zr, Nb, Hf, Ta) transition metal carbides are brittle at low pressures and ductile at high pressures in B1 phase.