Joint Institute for High Temperatures RAS, Izhorskaya 13 bldg. 2, Moscow 125412, Russia.
J Chem Phys. 2012 Aug 7;137(5):054502. 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.
本文介绍了压力范围在-1 到 3 GPa 内的晶体硅熔化线的数值研究结果。应用两相分子动力学方法获得了熔化线上固液两相的温度、压力和密度。使用特殊程序，我们确保了在模拟盒中严格控制两相平衡。为了描述原子之间的相互作用，选择了四个经典的势函数：Stillinger-Weber 势和 Tersoff 势的三个改进变体。对于 Stillinger-Weber 势和 Kumagai-Izumi-Hara-Sakai 改进的 Tersoff 势，在 0 到 3 GPa 的压力范围内，与晶体硅熔化温度的实验数据吻合良好。Stillinger-Weber 势的固液两相密度在硅熔化线上的计算也与实验结果非常吻合。
