推广结构相场晶体方法以模拟纯材料中的固-液-汽相变
Generalizing the structural phase field crystal approach for modeling solid-liquid-vapor phase transformations in pure materials
AI总结：
该研究推广结构相场晶体方法，引入跨长短波长的高阶直接相关性，实现固-液-汽三相统一建模，并验证了界面能控制、无动力学伪影及复杂缺陷计算能力。
摘要：
在最近一类相场晶体（PFC）模型中，密度序参量与平均场的幂次耦合。这有效地引入了作用于长波长的高阶直接相关函数的现象学，这是模拟固-液-汽系统所必需的。本工作通过将高阶直接相关性纳入单场理论来推广这些模型，这些相关性在倒空间中系统构建，以在长波长和短波长上均起作用。所引入的相关性核也易于调整以描述不同的晶体结构。我们检验了所提出模型的三相平衡性质和相图，并复现了铝相图的部分内容，作为其多功能参数化的示例。我们评估了模型的动力学，表明它允许对汽相与凝聚相（液相和固相）之间的界面能进行稳健控制。我们还考察了固-汽界面在广泛参数范围内的动力学，并发现先前PFC模型中报道的动力学伪影在本形式中不会出现。此外，我们展示了所提出形式在计算固-液-汽系统中复杂微结构和缺陷（如位错、晶界和空洞）的能力，所有这些预计对于研究快速凝固过程至关重要。
英文摘要：
In a recent class of phase field crystal (PFC) models, the density order parameter is coupled to powers of its mean field. This effectively introduces a phenomenology of higher-order direct correlation functions acting on long wavelengths, which is required for modelling solid-liquid-vapor systems. The present work generalizes these models by incorporating, into a single-field theory, higher-order direct correlations, systematically constructed in reciprocal space to operate across long {\it and} short wavelengths. The correlation kernels introduced are also readily adaptable to describe distinct crystal structures. We examine the three-phase equilibrium properties and phase diagrams of the proposed model, and reproduce parts of the aluminum phase diagram as an example of its versatile parametrization. We assess the dynamics of the model, showing that it allows robust control of the interface energy between the vapor and condensed phases (liquid and solid). We also examine the dynamics of solid-vapor interfaces over a wide range of parameters and find that dynamical artifacts reported in previous PFC models do not occur in the present formalism. Additionally, we demonstrate the capacity of the proposed formalism for computing complex microstructures and defects such as dislocations, grain boundaries, and voids in solid-liquid-vapor systems, all of which are expected to be crucial for investigating rapid solidification processes.
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