Semigrand-canonical ensemble simulations of the phase diagrams of alloys
F M Marquez; C Cienfuegos; B K Pongsai; M Yu Lavrentiev; N L Allan; J A Purton; G D Barrera
Журнал:
Modelling and Simulation in Materials Science and Engineering
Дата:
2003-03-01
Аннотация:
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.
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