We examine the effects produced by replacing B–B interlayer bonds C–C in AlMgB14-related boron network on its mechanical properties. The elastic constants, Vickers hardness and shear strength are evaluated means of first principle computer simulations basis density functional theory. results suggest a possibility existence several orthorhombic carbide phases with strongly enhanced properties Yo...

In this work we present the atomistic computational study of adsorption properties Co doped MoS2 adsorbed ammonia (NH3) and methane (CH4). The distance, energy (Ead), charge transfer (Qt), bandgap, Density States (DOS), Projected (PDOS), transport properties, sensitivity recovery time have been reported. diffusion property system was calculated using Nudge Elastic Band (NEB) method. results dep...

 First principle calculations of nanolayered ZnO polymorphs (Wurzite–, Zincblende–, Rocksalt–structures) in the scheme of density functional theory were performedwith the help of full potential linear augmented plane wave (FP-LAPW) method. Theexchange - correlation potential is described by generalized gradient approximation asproposed by Perdew–Burke–Ernzrhof (GGA–PBE) and modified Becke–Johns...