Interatomic potential for metal diborides

Parameters of the embedded atom method inter-atomic potential for metal diborides MB2 (M = Al, Mg, Mo, Hf, Nb, Sc, Ti, Y, Zr, V) are presented in this paper. The potential parameters were determined empirically by fitting to a first-principles and experimental data of the equilibrium lattice constant, cohesion energy and bulk modulus of metal diborides. The potential provides a good representation of the desired properties of considered metal diborides. To test the applicability of the proposed potential to molecular dynamics simulation of metal diborides, the specific heat capacities of TiB2 and ZrB2 were determined. The proposed potential is intended for use in molecular dynamics simulations of metal diboride nanostructures.