| Autor: |
F M Marquez, C Cienfuegos, B K Pongsai, M Yu Lavrentiev, N L Allan, J A Purton and G D Barrera |
| Předmět: |
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| Zdroj: |
Modelling & Simulation in Materials Science & Engineering; 3/1/2003, Vol. 11 Issue 2, p115-126, 12p |
| Abstrakt: |
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. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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