Structural stability in the Al-Li-Si system

Density functional theory calculations are performed to theoretically interpret the structural stability of different ternary phases in the Al-Li-Si system. The stability of the already well-known AlLiSi compound is determined and found to be in excellent agreement with calorimetric measurements. Th...

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Bibliographic Details
Published in:Applied physics letters 2007-06, Vol.90 (25), p.251902-251902-3
Main Authors: Pisch, A., Jakse, N., Pasturel, A., Harvey, J. P., Chartrand, P.
Format: Article
Language:English
Subjects:
Chemical and Process Engineering
Chemical Sciences
Engineering Sciences
Material chemistry
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Summary:Density functional theory calculations are performed to theoretically interpret the structural stability of different ternary phases in the Al-Li-Si system. The stability of the already well-known AlLiSi compound is determined and found to be in excellent agreement with calorimetric measurements. The authors also study the stability of different phases reported in the literature. It is found that the ternary Al 3 Li 7 Si 4 , Al Li 5 Si 2 , and Al Li 9 Si 3 compounds display much higher negative formation energies than that of the Al 3 Li 8 Si 5 compound, giving new insights in understanding phase stabilities of compounds in the ternary Al-Li-Si system.
ISSN:0003-6951
1077-3118
DOI:10.1063/1.2749428