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

2012; American Institute of Physics; Volume: 137; Issue: 5 Linguagem: Inglês

10.1063/1.4739085

1520-9032

V. S. Dozhdikov, A. Yu. Basharin, P. R. Levashov,

Theoretical and Computational Physics

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.