Simulation of an atomistic dynamic field theory for monatomic liquids: freezing and glass formation.
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.
Berry
Joel
J
Physics Department, McGill University, Rutherford Building, 3600 rue University, Montréal, Québec, Canada.
Elder
K R
KR
Grant
Martin
M