Two-phase simulation of the crystalline silicon melting line at pressures from-1 to 3 GPa

VS Dozhdikov and AY Basharin and PR Levashov, JOURNAL OF CHEMICAL PHYSICS, 137, 054502 (2012).

DOI: 10.1063/1.4739085

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. (C) 2012 American Institute of Physics. http://dx.doi.org/10.1063/1.4739085

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