Center for Nonlinear Phenomena and Complex Systems CP 231, Université Libre de Bruxelles, Blvd. du Triomphe, 1050 Brussels, Belgium.
Phys Rev E. 2022 Dec;106(6-1):064110. doi: 10.1103/PhysRevE.106.064110.
Classical density functional theory is used to determine the fluid-solid surface tensions for low-index faces of crystals of hard spheres and Lennard-Jones particles. The calculations make use of the recently introduced explicitly stable fundamental measure theory model for hard spheres, and we show that this gives state-of-the-art accuracy compared to simulation. For the Lennard-Jones system, results are presented for both solid-liquid and solid-vapor interfaces, and in both cases the FCC results compare favorably with existing results from the literature. We find that the BCC crystal has significantly lower solid-liquid surface tension than the FCC structure. For the solid-vapor interface, our results indicate that the BCC phase is unstable with respect to transition to the HCP structure, in agreement with various zero-temperature results in the literature.
经典密度泛函理论用于确定硬球和 Lennard-Jones 粒子晶体低指数面的流体-固体质核张力。计算利用了最近提出的硬球显式稳定的基本测量理论模型，我们表明，与模拟相比，这具有最先进的精度。对于 Lennard-Jones 系统，给出了固-液和固-汽界面的结果，在这两种情况下，面心立方（FCC）的结果与文献中的现有结果相比都具有优势。我们发现，体心立方（BCC）晶体的固-液表面张力明显低于面心立方（FCC）结构。对于固-汽界面，我们的结果表明，BCC 相对于向 HCP 结构的转变是不稳定的，这与文献中各种零温结果一致。
