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; Xantheas, Sotiris S.
June 2009
Journal of Chemical Physics;6/14/2009, Vol. 130 Issue 22, p221102
Academic Journal
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.


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