Jung Yul Lim

University of Nebraska-Lincoln, Engineering Mechanics

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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; Sotiris S. Xantheas (Profiled Author: Xiao Cheng Zeng)

Journal of Chemical Physics 2009;130(22):.

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 ρ =1 g/ cm 3 , respectively. This suggests that ambient condition simulations at ρ =1 g/ cm 3 will rather describe a supercooled state that is overstructured when compared to liquid water. © 2009 American Institute of Physics.

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