Energetics of vacancy and substitutional impurities in aluminum bulk and clusters

Abstract

We present a careful study of the energetics of vacancy and substitutional impurities in aluminum in both the bulk and small cluster environments. The calculations are done within the framework of the local-densityfunctional formalism and are based on the pseudopotential method with plane-wave expansion and periodic boundary conditions. Both the ionic and… (More)

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Cite this paper

@inproceedings{Turner1997EnergeticsOV, title={Energetics of vacancy and substitutional impurities in aluminum bulk and clusters}, author={Diana Turner and Z. Z. Zhu and C. T. Chan and K. M. Ho}, year={1997} }