Department of Physics, Centre for the Physics of Materials, McGill University, Montreal, QC, Canada.
Department of Materials Science and Engineering, McMaster University, Hamilton, Ontario.
Phys Rev E. 2016 Jan;93(1):010801. doi: 10.1103/PhysRevE.93.010801. Epub 2016 Jan 13.
The long wavelength limit of a recent microscopic phase-field crystal (PFC) theory of a binary alloy mixture is used to derive an analytical approximation for the segregation coefficient as a function of the interface velocity, and relate it to the two-point correlation function of the liquid and the thermodynamic properties of solid and liquid phases. Our results offer the first analytical derivation of solute segregation from a microscopic model, and support recent molecular dynamics and numerical PFC simulations. Our results also provide an independent framework, motivated from classical density functional theory, from which to elucidate the fundamental nature of solute drag, which is still highly contested in the literature.
利用最近的二元合金混合物微观相场晶体 (PFC) 理论的长波长极限，推导出了偏析系数作为界面速度函数的解析近似，并将其与液体的两点相关函数以及固液两相的热力学性质联系起来。我们的结果从微观模型中首次推导出溶质偏析，并支持最近的分子动力学和数值 PFC 模拟。我们的结果还提供了一个独立的框架，该框架源于经典密度泛函理论，用于阐明溶质拖曳的基本性质，这在文献中仍然存在很大争议。
