Phys. Rev. B 75, 224105 (2007) [5 pages]Ab initio study of the effect of solute atoms on the stacking fault energy in aluminumReceived 11 December 2006; revised 16 February 2007; published 6 June 2007 The stacking fault energy (SFE) in binary and ternary alloys of Al with common alloying elements was studied using density functional theory. Among these alloying elements, Fe further increases the SFE and Ge reduces the SFE of Al. The alloying elements increase the SFE by increasing the directional inhomogeneity in the electronic charge distribution of Al. The maximum value of charge difference on the fault plane, Max(Δρ), is used to characterize how many electrons have been redistributed due to the stacking fault formation, and the SFE increases with Max(Δρ). © 2007 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.75.224105
DOI:
10.1103/PhysRevB.75.224105
PACS:
61.72.Nn, 62.20.Fe, 71.15.Nc
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