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Part A: Materials Science

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

ORCID Icon, ORCID Icon &
Pages 2257-2274 | Received 22 Feb 2018, Accepted 18 May 2018, Published online: 14 Jun 2018
 

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.

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.

Additional information

Funding

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

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