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

13 Citations (Scopus)

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 - Dec 21 2009

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Silicon
Melting point
Molecular dynamics
liquid phases
melting
molecular dynamics
Computer simulation
Liquids
silicon
melting points
critical point
simulation
enthalpy
temperature
Enthalpy
liquids
Phase transitions
Crystalline materials

ASJC Scopus subject areas

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

Cite this

The melting temperature of bulk silicon from ab initio molecular dynamics simulations. / Yoo, Soohaeng; Xantheas, Sotiris S.; Zeng, Xiao Cheng.

In: Chemical Physics Letters, Vol. 481, No. 1-3, 21.12.2009, p. 88-90.

Research output: Contribution to journalArticle

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