Interface energy determination for the fully coherent β″ phase in Al-Mg-Si: making a case for a first principles based hybrid atomistic modelling scheme

We introduce a first principles based hierarchical multi-scale model scheme with application to a system comprising a fully coherent precipitate, immersed in a host lattice environment. As a test case, the needle-shaped main hardening phase β″ in the Al-Mg-Si alloy system has been examined. Calculat...

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Veröffentlicht in:	Modelling and simulation in materials science and engineering 2013-12, Vol.21 (8), p.85018-23
Hauptverfasser:	Ehlers, F J H, Dumoulin, S, Marthinsen, K, Holmestad, R
Format:	Artikel
Sprache:	eng
Schlagworte:	Alternative energy sources Aluminum alloy Asymptotic properties Coherence First principles calculations Interfaces Mathematical models Modelling Multi-scale model scheme Precipitate Precipitates Precipitation Unit cell
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