Mayer group expansion for solids: Application to molecular crystals

被引：0
|
作者：
Yakub, E.S. [1 ]
Yakub, L.N. [2 ]
机构：
[1] Cybernetics Department, Odessa National Economic University, 8 Preobrazhenskaya Str., Odessa,65082, Ukraine
[2] Thermophysics Department, Odessa National Academy of Food Technologies, 1/3 Dvoryanskaya Str., Odessa,65082, Ukraine
来源：
Fizika Nizkikh Temperatur | 2020年 / 46卷 / 02期
关键词：
Phase diagrams - Free energy - Molecular orientation - Monte Carlo methods - Crystal orientation;
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学科分类号：
摘要：
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 me-thane 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. © E.S. Yakub and L.N. Yakub, 2020.
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页码：147 / 154
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