Superlattices and Microstructures volume 44, issue 3, P259-267 2008 DOI: 10.1016/j.spmi.2008.07.002 View full text
Jian-Min Zhang, Hua-Zhi Yu, Ke-Wei Xu, Vincent Ji

Abstract: a b s t r a c tThe relaxed structures and the formation and migration energies of the mono-vacancy in L1 2 -type Ni 3 Al ordered alloy have been investigated by combining the modified analytical embeddedatom method (MAEAM) with molecular dynamics (MD) simulation. The movements of the atoms in the vicinity of the mono-vacancy are toward the vacancy, except for the second-nearest-neighbor Al atoms and the fifth-nearest-neighbor Ni atoms around an Al vacancy and the third-nearest-neighbor Al atoms and the fourth…

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