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

We estimated a melting temperature of Tm ∼ 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 Tc ∼ 1232 K and Pc ∼ −12 kB [P. Ganesh, M. Widom, Phys. Rev. Lett. 102 (2009) 075701], which is in a highly supercooled state.