Semigrand-canonical ensemble simulations of the phase diagrams of alloys

We show how Monte Carlo simulations with the explicit interchange of atoms and the use of the semigrand-canonical ensemble, can be used to calculate phase diagrams for alloys. We illustrate our approach with the system Pd/Rh using the embedded atom method with potential parameters derived from ab in...

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Veröffentlicht in:Modelling and simulation in materials science and engineering 2003-03, Vol.11 (2), p.115-126
Hauptverfasser: Marquez, F M, Cienfuegos, C, Pongsai, B K, Lavrentiev, M Yu, Allan, N L, Purton, J A, Barrera, G D
Format: Artikel
Sprache:eng
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Zusammenfassung:We show how Monte Carlo simulations with the explicit interchange of atoms and the use of the semigrand-canonical ensemble, can be used to calculate phase diagrams for alloys. We illustrate our approach with the system Pd/Rh using the embedded atom method with potential parameters derived from ab initio density functional calculations. Our techniques take full account of local structural distortion, clustering and thermal effects.
ISSN:0965-0393
1361-651X
DOI:10.1088/0965-0393/11/2/301