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

Soohaeng Yoo, Sotiris S. Xantheas, Xiao Cheng Zeng

Research output: Contribution to journalArticle

15 Scopus citations

Abstract

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.

Original languageEnglish (US)
Pages (from-to)88-90
Number of pages3
JournalChemical Physics Letters
Volume481
Issue number1-3
DOIs
StatePublished - 2009

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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