On the phase diagram of water with density functional theory potentials: The melting temperature of ice /h with the Perdew–Burke–Ernzerhof and Becke–Lee–Yang–Parr functionals

Authors

Soohaeng Yoo, Pacific Northwest National Laboratory
Xiao Cheng Zeng, University of Nebraska-LincolnFollow
Sotiris C. Xantheas, Pacific Northwest National Laboratory

Date of this Version

2009

Comments

Published in THE JOURNAL OF CHEMICAL PHYSICS 130, 2009. Copyright © 2009 American Institute of Physics. Used by permission.

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 p=1 g/cm³, respectively.