Structural, thermodynamic and transport properties of xenon in the supercooled and amorphous states

摘要

Molecular dynamics calculations are performed, by using a parallel algorithm, to study the supercooled liquid and the liquid-glass transition of xenon. Th investigate the competitive role of the three-body interactions, we present and discuss our results for the pair correlation function, the specific heat at constant volume, as well as the mean-square displacement and the velocity autocorrelation function. The three-body contribution, which is found to give properties that predict very closely the available experimental results, plays an important role in describing the physical properties in supercooled and amorphous states and is found to have the effect of increasing the glass transition temperature.