Melting of cryocrystasls at high pressures. Computer simulation
Ключевые слова:
cryogenic, computer simulation, molecular dynamics, the melting pointАннотация
Two types of molecular dynamics simulations: single-phase and two-phase carried out and applied to determine the melting temperatures of highly compressed diatomic cryocrystals: nitrogen and hydrogen, as functions of pressure. Solid hydrogen was modeled by two approximations (1) non-empirical atom-atom potential (AAP) approximation [1], and diatom-diatom (DDP) approximation. Within AAP-model potential energy of hydrogen molecules is represented as a function of interatomic distances between all atoms as a sum of intramolecular (bonding) and intermolecular (non-bonding) parts. Both types of potentials are expressed via known potential energies of two isolated hydrogen atoms in the singlet and triplet states.
Библиографические ссылки
1 E. S. Yakub, Physica B: Cond. Mat., 265, 31-38 (1999).
2 E.S. Yakub, Int. J. Thermophys.22, 505 (2001).
3 M.I. Eremets, I.A.Trojan. JETP Lett. 89, 174 (2009).
4 E.S. Yakub, arXiv:1303.3960 (2013).
2 E.S. Yakub, Int. J. Thermophys.22, 505 (2001).
3 M.I. Eremets, I.A.Trojan. JETP Lett. 89, 174 (2009).
4 E.S. Yakub, arXiv:1303.3960 (2013).
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Опубликован
2015-01-21
Выпуск
Раздел
Физика конденсированного состояния и проблемы материаловедения. Нанонаука
