Calculation of liquidus curve in phase diagram LiCl-KCl by molecular dynamics simulation

MA Kobelev and AS Tatarinov and DO Zakiryanov and NK Tkachev, PHASE TRANSITIONS, 93, 504-508 (2020).

DOI: 10.1080/01411594.2020.1758318

The paper is devoted to the molecular dynamics calculations of the liquidus curve for the LiCl-KCl binary mixture. The two-phase simulations of the initial cell in an NPT ensemble were performed. Pairwise interactions are derived from the second-order Moller-Plesset perturbation theory and are well described by the Born-Mayer potential. The liquid-solid equilibria were observed upon heating of two crystals of pure components with runs duration of 10 ns. The eutectic point was found to be close to the experimental value.

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