Fizika Nizkikh Temperatur: Volume 46, Number 2 (February 2020), p. 147-154 ( to contents , go back )
Mayer group expansion for solids: application to molecular crystals
E.S. Yakub1 and L.N. Yakub2
1Cybernetics Department, Odessa National Economic University, 8 Preobrazhenskaya Str., Odessa 65082, Ukraine
2Thermophysics Department, Odessa National Academy of Food Technologies, 1/3 Dvoryanskaya Str., Odessa 65082, Ukraine
Received September 3, 2019, published online December 27, 2019
An approach to evaluation of the Helmholtz free energy using a combination of the Mayer group expansion for molecular crystals and classical Metropolis Monte Carlo method is developed and applied to solid heavy methane CD4. The location of the phase I–phase II transition line on phase diagram is assessed and compared with existing experimental and computer simulation data.
Key words: polymorph transition, Monte Carlo, orientation correlations, heavy methane.