TITLE

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

AUTHOR(S)
Soohaeng Yoo; Xiao Cheng Zeng; Xantheas, Sotiris S.
PUB. DATE
June 2009
SOURCE
Journal of Chemical Physics;6/14/2009, Vol. 130 Issue 22, p221102
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
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.
ACCESSION #
41573125

 

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