The melting temperature of bulk silicon from ab initio molecular dynamics simulations

摘要

We estimated a melting temperature of T-m similar to 1540 +/- 50 K at zero pressure for silicon from constant enthalpy and constant pressure (NPH) Born-Oppenheimer Molecular Dynamics (BOMD) simulations of a coexisting crystalline-liquid phase. The computed Tm is below the experimental melting point of 1685 K, but it is consistent with a previously predicted first-order liquid-liquid phase transition (LLPT) at a critical point T-c similar to 1232 K and P-c similar to -12 kB [P. Ganesh, M. Widom, Phys. Rev. Lett. 102 (2009) 075701], which is in a highly supercooled state.