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 1224–1699 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.

KEYWORDS:

• NiAl
• nickel–aluminium
• diffusivity
• molecular dynamics
• molecular statics
• embedded-atom method
• sintering

Acknowledgments

Additional assistance was granted through the computing cluster GRAFEN at Biocentrum Ochota and the Interdisciplinary Centre for Mathematical and Computational Modelling of Warsaw University (ICM UW).

Disclosure statement

No potential conflict of interest was reported by the authors.

ORCID

Marcin Maździarz https://orcid.org/0000-0003-3696-0006

Jerzy Rojek https://orcid.org/0000-0002-8709-4059

Additional information

Funding

This work was supported by the National Science Centre (NCN – Poland) Research Project: [DEC-2013/11/B/ST8/03287].