We estimated a melting temperature of Tm ~ 1540 ± 90 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 ~ - 12kB [Ganesh and Widom, Phys. Rev. Lett. 102, 075701 (2009)], which is in a highly supercooled state. This work was supported by the US Department of Energy, Office of Basic Energy Sciences, Chemical Sciences program. Pacific Northwest National Laboratory is operated by Battelle for the US Department of Energy.
Revised: March 4, 2010 |
Published: October 19, 2009
Citation
Yoo S., S.S. Xantheas, and X.C. Zeng. 2009.The Melting Temperature of Bulk Silicon from ab initio Molecular Dynamics Simulations.Chemical Physics Letters 481, no. 1-3:88-90.PNNL-SA-67809.