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Two-phase simulation of the crystalline silicon melting line at pressures from -1 to 3 GPa
V S Dozhdikov1, A Yu Basharin, P R Levashov
1Joint Institute for High Temperatures RAS, Izhorskaya 13 bldg. 2, Moscow 125412, Russia.
Abstract:
Results of a numerical investigation of crystalline silicon melting line within the range of pressures from -1 to 3 GPa are presented. A two-phase molecular dynamics method is applied to obtain temperature, pressure, and densities of solid and liquid phases on the melting line. Using a special procedure we ensure the strict control of the two-phase equilibrium in the simulation cell. To describe the interaction between the atoms four classic potentials have been chosen: the Stillinger-Weber one and three modified variants of the Tersoff potential. For the Stillinger-Weber and Tersoff potentials in the modification by Kumagai-Izumi-Hara-Sakai a good coincidence with experimental data on crystalline Si melting temperature is obtained within the range of pressure from 0 to 3 GPa. Calculations of the solid and liquid phase densities on the silicon melting line for the Stillinger-Weber potential are also in close agreement with experiments.
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A substance melts or freezes at a temperature called its melting point and boils or condenses at its boiling point. These temperatures depend on pressure. High pressure favors the denser form of the substance, so typically, high pressure...

