Low Temperature Physics: 41, 439 (2015); https://doi.org/10.1063/1.4922094
Физика Низких Температур: Том 41, Выпуск 6 (Июнь 2015), c. 564-571    ( к оглавлению , назад )

Melting of cryocrystals at high pressures. Computer simulation

E.S. Yakub

Cybernetics Dept., Odessa National Economic University, 8 Preobrazhenskaya, Odessa 65082, Ukraine
E-mail: yakub@oneu.edu.ua

Received October 8, 2014


Simple molecular models were applied to predict melting temperature of highly compressed classical molecular crystals of hydrogen and nitrogen in a wide range of pressures and temperatures using conventional molecular dynamics simulation. It was shown that models which comprise noncentral interaction can reproduce turnover of the melting line observed at megabar pressures. We discuss the relation of this effect to the parameters of chemical bonding.

PACS: 67.80.F– Solids of hydrogen and isotopes;
PACS: 67.63.Cd Molecular hydrogen and isotopes;
PACS: 64.60.Ej Studies/theory of phase transitions of specific substances;
PACS: 31.15.xv Molecular dynamics and other numerical methods.

Ключевые слова: molecular dynamics, high-pressure melting, hydrogen, nitrogen.

Published online: April 23, 2015