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

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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
Publication statusPublished - Jun 25 2009

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ASJC Scopus subject areas

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

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