Abstract
The first molecular dynamics (MD) simulation of diffusion mechanisms in ordered stoichiometricNi3Al with the Finnis–Sinclair interatomic potential is reported in this paper. Results show thatNi atoms mainly diffuse through Ni sublattices via the vacancy mechanism; Al atomsdiffuse via both the antistructure bridge and the intrasublattice mechanism. Molecularstatics (MS) simulations are carried out to estimate the migration energy barriers for theelementary jumps and the different diffusion mechanisms with both the ‘embedded atommethod’ and Finnis–Sinclair interatomic potentials. It is proven that the six-jump cyclemechanism is not energetically favourable because of the high migration energy. Thus, MDand MS simulations yield the same results on the diffusion mechanism in stoichiometricNi3Al. Ni diffusion mechanisms obtained in this work agree with experimental results andtheoretical calculation.
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