Simulation of the molecular dynamics of the evolution of argon structural characteristics in the area of glass transition

Abstract

The results of the simulation of the glass transition process of argon at cooling rates of 10¹², 10¹³, 10¹⁴, and 10¹⁵ K/s are reported. At temperatures far below the melting point, T_f = 83.8 K, the second maximum of the radial distribution function is split into two peaks, which is connected with the glass transition. In addition, the form of this split changes depending on the cooling rates, which points to different structural states of the system. The calculation of the sound velocity in argon by means of correlation functions gives rise to quite reasonable results in the gaseous, liquid, glass, and crystalline states, including the areas of phase transitions.