Interatomic potential for metal diborides

ABSTRACT

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.

KEYWORDS:

• Inter-atomic potential
• embedded atom method
• metal diborides

Acknowledgements

Drawings of metal borides structures were produced using 3D visualisation program VESTA [29].

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

This work is supported by the Krasnoyarsk Mathematical Centre and financed by the Ministry of Science and Higher Education of the Russian Federation (Agreement No. 075-02-2020-1534/1).