A Molecular Dynamics Study of Self-Diffusion in Stoichiometric B2-NiAl crystals

TL;DR

This study uses molecular dynamics simulations to accurately estimate self-diffusion parameters in B2-NiAl crystals, proposing an extrapolation method that aligns well with experimental data across a range of high temperatures.

Contribution

It introduces an extrapolation procedure to enhance diffusion simulation accuracy and provides improved agreement with experimental results for B2-NiAl.

Findings

Diffusivity calculations match experimental data better than previous methods.

Simulation stabilization times were analyzed for reliable diffusivity estimation.

Temperature-dependent diffusivity was characterized in the 1224 K to 1699 K range.

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.