Quantum – mechanical simulation of the elastic properties of titanium carbide and tungstem carbide nanoparticles

Gnidenko A.A., Kulik M.A., Zavodinsky V.G.

Abstract:

Using density functional theory method, combined with the method of pseudopotentials we researched the mechanical properties of titanium carbide nanoparticles with a cubic structure, and tungsten carbide nanoparticles with cubic and trigonal geometries. We have obtained the equilibrium atomic configurations of nanoparticles, and the dependence of elastic modulus of the linear deformation. The magnitude of the elastic modulus depends on the size and the geometry of studied particles. In general, the elastic modulus decreases as the particle size increases.