%0 Journal Article %A Zavodinsky, V. G. %A Kulik, M. A. %A Gnidenko, A. A. %D 2012 %I Begell House %K titanium carbide, tungsten carbide, nanoparticles, elastic modulus, ab initio calculations %N 4 %P 283-295 %R 10.1615/NanomechanicsSciTechnolIntJ.v3.i4.10 %T QUANTUM-MECHANICAL SIMULATION OF THE ELASTIC PROPERTIES OF TITANIUM CARBIDE AND TUNGSTEN CARBIDE NANOPARTICLES %U https://www.dl.begellhouse.com/journals/11e12455066dab5d,43dc555c3ae2d76e,7b67635c07e23450.html %V 3 %X Using the method of the density functional theory combined with the method of pseudopotentials, the mechanical properties of titanium carbide nanoparticles having a cubic structure and tungsten carbide nanoparticles with cubic and trigonal geometry have been investigated. Equilibrium atomic configurations of nanoparticles have been obtained and the dependence of elastic modulus on linear deformation has been determined. The magnitude of the elastic modulus depends on the size and geometry of the particles studied. In general, the elastic modulus decreases as the particle size increases. %8 2013-10-10