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

What is it about?

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 1224–1699 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.

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Why is it important?

. The diffusivity in solid state B2-NiAl intermetallic can be successfully quantified from direct MS/MD simulations. . The instantaneous diffusivity stabilises faster than the average one. . The simulation times needed to achieve stabilised asymptotic diffusivity must be in the order of microseconds. . The application of the extrapolation procedure improves diffusion simulation results.

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