Ab initio study of the electronic, mechanical, and vibrational properties of different Al2Si2Sr crystalline phases
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We report a series of density functional calculations for different crystalline structures in the alloy AlnSimSr family. We perform a complete characterization for different crystalline space groups of the Al0.4Si0.4Sr0.2 alloy by determining the electronic structure and the mechanical and vibrational properties. In particular, we report on studies of Pnma, Cmcm, tI10, and P3m1 unit cells based as crystalline structures, as they have been proposed in studies of similar alloys. The calculations show a large diversity of properties, depending on the basic crystalline structure. We determine their elastic properties, energetics, and vibrational stability. © 2011 American Physical Society.
author list (cited authors)
Garay-Tapia, A. M., Trapaga, G., Romero, A. H., & Arróyave, R.