On the phase diagram of water with density functional theory potentials: The melting temperature of ice Ih with the Perdew-Burke-Ernzerhof and Becke-Lee-Yang-Parr functionals

Soohaeng Yoo, Xiao Cheng Zeng, Sotiris S. Xantheas

Research output: Contribution to journalArticle

179 Citations (Scopus)

Abstract

The melting temperature (Tm) of ice Ih was determined from constant enthalpy and pressure (NPH) Born-Oppenheimer molecular dynamics simulations to be 417±3 K for the Perdew-Burke-Ernzerhof and 411±4 K for the Becke-Lee-Yang-Parr density functionals using a coexisting ice (Ih) -liquid phase at constant pressures of P=2500 and 10 000 bar and a density ρ =1 g/ cm3, respectively. This suggests that ambient condition simulations at ρ =1 g/ cm3 will rather describe a supercooled state that is overstructured when compared to liquid water.

Original languageEnglish (US)
Article number221102
JournalJournal of Chemical Physics
Volume130
Issue number22
DOIs
StatePublished - Jun 25 2009

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Ice
functionals
Freezing
Phase diagrams
Density functional theory
Melting point
ice
phase diagrams
melting
density functional theory
Pressure
Temperature
Water
Liquids
Molecular Dynamics Simulation
water
Molecular dynamics
Enthalpy
liquid phases
simulation

ASJC Scopus subject areas

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

Cite this

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