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Theoretical Studies of the Structures of the Liquid-Vapor Interfaces of Metals and Binary Alloys

机译:金属和二元合金液 - 蒸气界面结构的理论研究

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We report the results of self-consistent quantum Monte Carlo simulations of the structure of the liquid-vapor interfaces of Ga and of alloys of Bi in Ga and In in Ga. The single particle density distribution along the normal to the interface is predicted to display stratification, with a spacing of about an atomic diameter, and the pair structure function in the plane of the liquid-vapor interface is predicted to be essentially the same as that in the bulk liquid. In all of the cases considered the qualitative and quantitative character of these predictions are in good agreement with the results of experimental studies.
机译:我们报告了自我一致的量子蒙特卡罗模拟Ga和Ga和在Ga中的Ba中的合金的结构的结果。预计沿着界面的单个粒子密度分布预测显示具有围绕原子直径的间隔的分层,并且预测液体 - 蒸汽界面平面中的对结构功能基本上与散装液中的平面基本相同。在所有情况下,考虑了这些预测的定性和定量性质与实验研究结果吻合良好。

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