TY - JOUR
T1 - Ab initio studies on high pressure phases of ice
AU - Lee, Changyol
AU - Vanderbilt, David
AU - Laasonen, Kari
AU - Car, Roberto
AU - Parrinello, M.
PY - 1992/1/1
Y1 - 1992/1/1
N2 - The pressure-induced transition of H2O into the ice X phase, characterized by symmetric hydrogen bonding, is studied using ab initio molecular dynamics combined with ultrasoft pseudopotentials. A good description of the hydrogen bond is obtained only after gradient corrections to the local-density approximation are included. The transition into ice X is predicted at 49 GPa, in good agreement with experiment, when proton quantum fluctuations are treated within mean-field theory. Molecular-dynamics simulations show that a mode-softening description of the transition is appropriate.
AB - The pressure-induced transition of H2O into the ice X phase, characterized by symmetric hydrogen bonding, is studied using ab initio molecular dynamics combined with ultrasoft pseudopotentials. A good description of the hydrogen bond is obtained only after gradient corrections to the local-density approximation are included. The transition into ice X is predicted at 49 GPa, in good agreement with experiment, when proton quantum fluctuations are treated within mean-field theory. Molecular-dynamics simulations show that a mode-softening description of the transition is appropriate.
UR - http://www.scopus.com/inward/record.url?scp=3343021220&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=3343021220&partnerID=8YFLogxK
U2 - 10.1103/PhysRevLett.69.462
DO - 10.1103/PhysRevLett.69.462
M3 - Article
C2 - 10046945
AN - SCOPUS:3343021220
VL - 69
SP - 462
EP - 465
JO - Physical Review Letters
JF - Physical Review Letters
SN - 0031-9007
IS - 3
ER -