Structure of Argon Solid Phases Formed from the Liquid State at Different Isobaric Cooling Rates

Abstract

By the method of molecular dynamics, computer simulation of the processes of isobaric cooling of argon particle systems under initial conditions with a temperature of 150 K at pressure values from 0.1 to 4 MPa to a temperature of 40 K with cooling rates of 108, 109, 1010, 1011 and 1012 K/s was performed. As a result of a computer experiment, coordinate arrays of particles were obtained, which were subjected to the procedure of three-dimensional Voronoi partitioning to identify and calculate the number of elementary cells of the crystal structure. Analysis of the structure of argon solid phases formed during isobaric cooling allowed us to deduce an estimated pattern between the concentration of FCC (face-centered cubic) cells in solid argon and the cooling rate from the liquid state. The evaluation of the orientation of the axes of translation of crystal cells in the array of particle coordinates made it possible to classify the solid phases formed as a result of cooling as single crystals, glassy media with the inclusion of clusters and single cells of FCC structures. It was revealed that during isobaric cooling at a rate not exceeding 108 K/s, argon completely crystallizes, at isobaric cooling rates of 109–1010 K/s, the union of elementary cells of the crystal structure into clusters is observed in glassy argon, and at rates of 1011 K/s and higher at pressures of 1 MPa and lower, solid vitreous phases of argon are formed in which no crystal structure cells are detected.

Keywords

• molecular dynamics
• Voronoi partition
• Wigner-Seitz cell
• crystallization
• glass transition