title: On the phase diagram of water with density functional theory potentials: The melting temperature of ice I(h) with the Perdew-Burke-Ernzerhof and Becke-Lee-Yang-Parr functionals.
abstract: The melting temperature (T(m)) of ice I(h) 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 (I(h))-liquid phase at constant pressures of P=2500 and 10,000 bar and a density rho=1 g/cm(3), respectively. This suggests that ambient condition simulations at rho=1 g/cm(3) will rather describe a supercooled state that is overstructured when compared to liquid water.
authors.affiliation: Chemical and Materials Sciences Division, Pacific Northwest National Laboratory, 902 Battelle Boulevard, MS K1-83, Richland, Washington 99352, USA.
authors.forename: Soohaeng
authors.initials: S
authors.lastname: Yoo
authors.forename: Xiao Cheng
authors.initials: XC
authors.lastname: Zeng
authors.forename: Sotiris S
authors.initials: SS
authors.lastname: Xantheas
mesh_terms: D003198:Computer Simulation; D007053:Ice; D008956:Models, Chemical; D044367:Phase Transition; D011312:Pressure; D013816:Thermodynamics; D013997:Time Factors; D044366:Transition Temperature; D014867:Water / Q000737:chemistry*
chemical_list: D007053:Ice; D014867:Water