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

Marcin Maździarz, Jerzy Rojek, Szymon Nosewicz
  • The Philosophical Magazine A Journal of Theoretical Experimental and Applied Physics, June 2018, Taylor & Francis
  • DOI: 10.1080/14786435.2018.1480838

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.

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.


Dr Marcin Maździarz (Author)
Institute of Fundamental Technological Research Polish Academy of Sciences

The methodology developed in this study will be included in future multiscale sintering modelling.

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The following have contributed to this page: Dr Marcin Maździarz