Defect energetics in aluminium

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Published under licence by IOP Publishing Ltd
, , Citation P J H Denteneer and J M Soler 1991 J. Phys.: Condens. Matter 3 8777 DOI 10.1088/0953-8984/3/45/003

0953-8984/3/45/8777

Abstract

Formation energies of the vacancy and self-interstitial in Al, as well as energies of intrinsic, extrinsic and twin-boundary stacking faults are calculated from first principles. The electronic structure and forces on the atoms are calculated in the framework of the augmented plane wave method using the algorithm proposed by Williams and Soler (1987).

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10.1088/0953-8984/3/45/003