Application of Phase Transition Theory to a Glass-Forming System

作者：Suematsu Ayumi^*; Yoshimori Akira; Saiki Masafumi; Matsui Jun; Odagaki Takashi

来源：Journal of the Physical Society of Japan, 2012, 81: SA020.

DOI：10.1143/JPSJS.81SA.SA020

• density functional theory
• modified weighted density approximation
• thermodynamic perturbation method
• Lennard-Jones-Gauss system
• monatomic glass transition
• molecular dynamics simulation

We have investigated the crystallization of a monatomic simple liquid in equilibrium, where the constituents interact through the Lennard-Jones-Gauss (LJG) potential. By incorporating a perturbation expansion into a density functional approach, we obtain a phase diagram covering a wide range of the parameter space. The phase diagram agrees qualitatively with that obtained by molecular dynamics (MD) simulations. The MD simulations show that the system cannot be crystallized, even if the temperature is sufficiently low, in a certain region of the parameter space. In this parameter region, we find that the coexisting density of the fcc crystal is unexpectedly high owing to a decrease in the free energy and show that the third-nearest-neighbor site of the fcc crystal coincides with the second minimum in the LJG potential.

• 出版日期2012-9