TY - JOUR
T1 - Theoretical study of the isostructural transformation in ice VIII
AU - Umemoto, Koichiro
AU - Wentzcovitch, Renata M.
N1 - Copyright:
Copyright 2012 Elsevier B.V., All rights reserved.
PY - 2005/1
Y1 - 2005/1
N2 - We present a first-principles study of the structural and vibrational properties of D 2O-ice VIII. We do not confirm the existence of the structural discontinuity that was proposed on the basis of a neutron diffraction study and of a first principles calculation, although we reproduce well other physical properties, including the nonlinear behavior of phonon frequencies below 3 GPa. This study brings about the necessity of further experiments to investigate the structure of ice VIII at high pressure. The relationship between phonon frequencies and structural parameters is clarified in detail.
AB - We present a first-principles study of the structural and vibrational properties of D 2O-ice VIII. We do not confirm the existence of the structural discontinuity that was proposed on the basis of a neutron diffraction study and of a first principles calculation, although we reproduce well other physical properties, including the nonlinear behavior of phonon frequencies below 3 GPa. This study brings about the necessity of further experiments to investigate the structure of ice VIII at high pressure. The relationship between phonon frequencies and structural parameters is clarified in detail.
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U2 - 10.1103/PhysRevB.71.012102
DO - 10.1103/PhysRevB.71.012102
M3 - Article
AN - SCOPUS:17044424886
SN - 1098-0121
VL - 71
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 1
M1 - 012102
ER -