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

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. © 2009 American Institute of Physics.