A. S. Tatarinov, М. А. Kobelev, D. О. Zakiryanov, N. K. Tkachev.
ABSTRACT
A two-phase method of molecular dynamics (MD) for binary salt mixtures is proposed. The example of the KF–KCl phase diagram shows: heating of a two-phase liquid-crystal MD cell at the velocity of 2 K/ns makes it possible to observe a change in the concentration of the melt and a decrease in the volume of the crystalline phase; and with a further increase in temperature, one can see a break in the molar volume on the liquidus curve. A velocity of heating at 2 K/ns turns out to be sufficient for a quantitative description of the phase diagram. It is important that the method for calculating the phase diagram is based on model pair potentials of the Born-Mayer type, the parameters of which can be calculated using the methods of quantum chemistry.
KEY WORDS:
phase diagrams, alkali halides, molecular dynamics, Born–Mayer pair potential
DOI: 10.31857/S0235010621030129