Molecular dynamics study of self-diffusion in stoichiometric B2-NiAl crystals

Abstract

Self-diffusion parameters in stoichiometric B2-NiAl solid state crystals were estimated by molecular statics/dynamics simulations with the study of required simulation time to stabilise diffusivity results. An extrapolation procedure to improve the diffusion simulation results was proposed. Calculations of volume diffusivity for the B2 type NiAl in the 1224 K to 1699 K temperature range were performed using the embedded atom model potential. The results obtained here are in much better agreement with the experimental results than the theoretical estimates obtained with other methods.

Atomic scale study of stress-induced misaligned subsurface layers in KDP crystals

“…2(a). To simulate the formation/evolution process of the (200) LMS under the stress, the molecular statics method is used 20–23 . Specifically, first of all, by changing the periodic boundary conditions like a = ( a x , 0, a z ), b = (0, b y , 0) and c = (0, 0, c z ), as shown in Fig.…”