在晶体和它的冻结版本之间形成界面的自由能成本
Free energy cost of forming an interface between a crystal and its frozen version
摘要：
使用热力学积分方案，我们计算每单位面积的自由能成本，$γ$，形成晶体和冻结结构壁之间的界面，形成冻结成相同的平衡结构的粒子作为晶体。即使在壁附近的晶相的结构和势能与体中相同，但$γ$具有非零值，并且随着晶体和壁的密度增加而增加。研究了粒子间相互作用势的影响，如果势是纯排斥的，我们在所有的晶体密度下观察到正的$γ$。对于具有吸引力相互作用的模型，例如Lennard-Jones势，在低密度下获得$γ$的负值。
英文摘要：
Using a thermodynamic integration scheme, we compute the free energy cost per unit area, $γ$, of forming an interface between a crystal and a frozen structured wall, formed by particles frozen into the same equilibrium structure as the crystal. Even though the structure and potential energy of the crystalline phase in the vicinity of the wall is same as in the bulk, $γ$ has a non-zero value and increases with increasing density of the crystal and the wall. Investigating the effect of several interaction potentials between the particles, we observe a positive $γ$ at all crystalline densities if the potential is purely repulsive. For models with attractive interactions, such as the Lennard-Jones potential, a negative value for $γ$ is obtained at low densities.
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