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The Rh influence on the surface distribution of the ternary alloy Pt-Pd-Rh

机译：Rh对Pt-Pd-Rh三元合金表面分布的影响

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摘要

Using the modified analytical embedded atom method (MAEAM) and combining with Monte Carlo computer simulations, the surface segregations of Pd-Rh and Pt-Pd-Rh have been simulated. The simulation results indicate that Pd enriched at both Pd-Rh and Pt-Pd-Rh (1 1 1) surface, but in the ternary ones, the surface Pd concentrations are influenced by bulk Rh compositions. Differences and similarities of the surface segregations between Pt-Pd, Pd-Rh and Pt-Pd-Rh have been discussed. Because of the lack of the experimental data, we finally compared present simulation results with available experiment data and theory calculation results of Au-Cu-Ni and Cu-Ag-Au. It is shown that the present results of simulations are in qualitative agreement with the experimentally observed trends, and it will be helpful for a better understanding of the segregation behaviors in Pt-Pd-Rh.
机译：使用改进的分析嵌入原子方法（MAEAM）并与Monte Carlo计算机模拟相结合，对Pd-Rh和Pt-Pd-Rh的表面偏析进行了模拟。模拟结果表明，Pd在Pd-Rh和Pt-Pd-Rh（1 1 1）表面均富集，但在三元表面，表面Pd浓度受大量Rh组成的影响。讨论了Pt-Pd，Pd-Rh和Pt-Pd-Rh之间表面偏析的异同。由于缺乏实验数据，我们最终将当前的模拟结果与可用的实验数据和Au-Cu-Ni和Cu-Ag-Au的理论计算结果进行了比较。结果表明，目前的模拟结果与实验观察到的趋势在质量上吻合，这将有助于更好地了解Pt-Pd-Rh中的偏析行为。

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