Phase stability, electronic, elastic and thermodynamic properties of Al-RE intermetallics in Mg-Al-RE alloy: A first principles study

Electronic structure and elastic properties of Al2Y, Al3Y, Al2Gd and Al3Gd phases were investigated by means of first-principles calculations from CASTEP program based on density functional theory (DFT). The ground state energy and elastic constants of each phase were calculated, the formation entha...

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Bibliografische Detailangaben

Hauptverfasser:	H.L. Chen, L. Lin, P.L. Mao, Z. Liu
Format:	Artigo
Sprache:	Inglês
Veröffentlicht:	KeAi Communications Co., Ltd. 2015-09-01
Schriftenreihe:	Journal of Magnesium and Alloys
Schlagworte:	First-principles calculation Phase stability Electronic structure Elastic properties Thermodynamic properties
Online-Zugang:	http://www.sciencedirect.com/science/article/pii/S2213956715000596
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