Berry Joel, Elder K R, Grant Martin
Physics Department, McGill University, Rutherford Building, 3600 rue University, Montréal, Québec, Canada.
Phys Rev E Stat Nonlin Soft Matter Phys. 2008 Jun;77(6 Pt 1):061506. doi: 10.1103/PhysRevE.77.061506. Epub 2008 Jun 9.
We examine a phase field crystal model for simple liquid-solid systems consisting of a free energy functional related to the Ramakrishnan-Yussouff free energy of classical density functional theory and an equation of motion capable of describing long-time-scale behavior in the deeply supercooled regime. The thermodynamics and dynamics of freezing and glass formation in this model system are studied through large-scale three-dimensional Langevin simulations. At low cooling rates bcc crystals are formed by nucleation and growth from the melt. At large cooling rates no clear glass transition is observed, but a kinetically driven first-order transition from supercooled liquid to a disordered glasslike solid does occur. Despite the peculiarities of the transition, the structure and properties of the resulting disordered solid are shown to strongly resemble those of a typical glass. Consequences of pseudocritical behavior and heterogeneity near the liquid spinodal are also discussed.
我们研究了一个用于简单液固系统的相场晶体模型，该模型由一个与经典密度泛函理论的拉马钱德兰 - 尤苏夫自由能相关的自由能泛函和一个能够描述深度过冷状态下长时间尺度行为的运动方程组成。通过大规模三维朗之万模拟研究了该模型系统中凝固和玻璃形成的热力学与动力学。在低冷却速率下，体心立方晶体通过从熔体中形核和生长而形成。在高冷却速率下，未观察到明显的玻璃转变，但确实发生了从过冷液体到无序类玻璃固体的动力学驱动的一级转变。尽管转变存在特殊性，但所得无序固体的结构和性质被证明与典型玻璃的结构和性质非常相似。还讨论了液体旋节线附近的伪临界行为和非均匀性的后果。
