Journal
NEW JOURNAL OF PHYSICS
Volume 15, Issue -, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/1367-2630/15/4/043020
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Funding
- Deutsche Forschungsgemeinschaft (DFG) [YI 103 1-2/ZA 278 6-2]
- Deutsche Forschungsgemeinschaft (DFG) through Aachen Institute for Advanced Study in Computational Engineering Science (AICES)
- US NSF [DMR-0907325]
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [0907325] Funding Source: National Science Foundation
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Magnesium-yttrium alloys show significantly improved room temperature ductility when compared with pure Mg. We study this interesting phenomenon theoretically at the atomic scale employing quantum-mechanical (so-called ab initio) and atomistic modeling methods. Specifically, we have calculated generalized stacking fault energies for five slip systems in both elemental magnesium (Mg) and Mg-Y alloys using (i) density functional theory and (ii) a set of embedded-atom-method (EAM) potentials. These calculations predict that the addition of yttrium results in a reduction in the unstable stacking fault energy of basal slip systems. Specifically in the case of an I-2 stacking fault, the predicted reduction of the stacking fault energy due to Y atoms was verified by experimental measurements. We find a similar reduction for the stable stacking fault energy of the {11 (2) over bar2}< 11 (2) over bar3 > non-basal slip system. On the other hand, other energies along this particular gamma-surface profile increase with the addition of Y. In parallel to our quantum-mechanical calculations, we have also developed a new EAM Mg-Y potential and thoroughly tested its performance. The comparison of quantum-mechanical and atomistic results indicates that the new potential is suitable for future large-scale atomistic simulations.
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