Path-integral study of a two-dimensional Lennard-Jones glass

摘要: The glass transition in a quantum Lennard-Jones mixture is investigated by constant-volume path-integral simulations. Particles are assumed to be distinguishable, and the strength of effects varied changing variant Planck's over 2pi from zero (the classical case) one (corresponding highly quantum-mechanical regime). Quantum delocalization point energy drastically reduce sensitivity structural thermodynamic properties transition. Nevertheless, temperature T(g) can determined analyzing phase space mobility centroids. At constant volume, simulated model increases monotonically with increasing 2pi. Low tunneling centers identified, versus thermal character each center analyzed. relation between these soft quasilocalized harmonic vibrations investigated. Periodic minimizations potential respect positions particles performed determine inherent structure glassy samples. geometries corresponding minima found qualitatively similar all cases. Systematic comparisons for ordered disordered structures, anharmonic dynamics, systems show that disorder, anharmonicity, closely interlinked.