二元合金表面偏析的Monte Carlo方法模拟

Surface Segregation of Binary Alloys with Monte Carlo Simulation

  • 摘要: 详细介绍了二元合金表面偏析的Monte Carlo模拟方法,并应用改进的分析型嵌入原子模型结合Monte Carlo方法模拟研究了Pd-Au合金表面成分及其剖面成分分布,发现Au在表面偏析,并同已有实验结果进行了比较.

     

    Abstract: The Monte Carlo method, which can be used to simulate the surface segregation of binary alloys, is discussed. Using our analytic modified EAM potentials, the surface concentrations and concentration depth profiles of Pd-Au binary alloys are studied with Monte Carlo simulation based on the Grand Canonical Ensemble Statistical Rule. Simulation results show that the topmost surface is enriched with Au, and a damped oscillation of Au concentration is found in the whole composition range. The results are in agreement with the available experiment data and other theoretical values.

     

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