The interatomic interaction potentials for highly-refractory compounds

V.Ogorodnikov,
    

I. M. Frantsevich Institute for Problems of Materials Science of the NAS of Ukraine, Krzhizhanovsky str., 3, Kyiv, 03142, Ukraine
Mathematical Models and Computing Experiment in Material Science - Kiev: Frantsevich Institute for Problems of Materials Science NASU, 2013, #15
http://www.materials.kiev.ua/article/791

Abstract

Two first principle schemes were developed for obtaining pair potentials of interatomic interactions for molecular dynamics calculations. The substantiation of the use of pair potentials to the refractory carbides is given. Approved potentials are used for the calculation the cohesive energy and the surface energy depending on the size of the nanoparticles.


AB INITIO CALCULATIONS, CARBIDES, COHESIVE ENERGY, MOLECULAR DYNAMICS, THE PAIR POTENTIALS