摘要翻译：
近年来，相场模型被应用于单组分体系中的晶界。这些模型是基于自由能泛函的极小化，它是由唯象构造而不是由第一性原理导出的。在单组分体系中，自由能是“相场”的泛函，相场是一个序参量，在晶界中通常被称为结晶度，但对该术语的物理含义没有精确的定义。我们从经典密度泛函理论出发，导出了Allen和Cahn的相场模型，首先对晶液界面进行了推导，然后对晶界进行了推导。该推导提供了一个清晰的物理解释相场，它揭示了参数和潜在的近似和理论的局限性。我们建议如何改进相场模型。
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英文标题：
《Phase field model of interfaces in single-component systems derived from
  classical density functional theory》
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作者：
Gunnar Pruessner, A. P. Sutton
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最新提交年份：
2007
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分类信息：

一级分类：Physics        物理学
二级分类：Materials Science        材料科学
分类描述：Techniques, synthesis, characterization, structure.  Structural phase transitions, mechanical properties, phonons. Defects, adsorbates, interfaces
技术，合成，表征，结构。结构相变，力学性质，声子。缺陷，吸附质，界面
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一级分类：Physics        物理学
二级分类：Statistical Mechanics        统计力学
分类描述：Phase transitions, thermodynamics, field theory, non-equilibrium phenomena, renormalization group and scaling, integrable models, turbulence
相变，热力学，场论，非平衡现象，重整化群和标度，可积模型，湍流
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英文摘要：
  Phase field models have been applied in recent years to grain boundaries in single-component systems. The models are based on the minimization of a free energy functional, which is constructed phenomenologically rather than being derived from first principles. In single-component systems the free energy is a functional of a ``phase field'', which is an order parameter often referred to as the crystallinity in the context of grain boundaries, but with no precise definition as to what that term means physically. We present a derivation of the phase field model by Allen and Cahn from classical density functional theory first for crystal-liquid interfaces and then for grain boundaries. The derivation provides a clear physical interpretation of the phase field, and it sheds light on the parameters and the underlying approximations and limitations of the theory. We suggest how phase field models may be improved.
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PDF链接：
https://arxiv.org/pdf/708.2882