Molecular dynamics studies of proton ordering effects on lattice vibrations in ice Ih

Hidenosuke Itoh, Katsuyuki Kawamura, Takeo Hondoh, Sinji Mae

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

We carried out molecular dynamics simulations of the proton-disordered ice Ih and the proton-ordered ice XI using a new potential model which allows total degree of freedom of atomic motions. The power spectra calculated from velocity autocorrelation function successfully reproduced the spectral characteristics obtained by inelastic incoherent neutron scattering with relative shifts of the peak frequencies. We found that proton ordering affects the librational modes more than other modes such as the translational and the intramolecular vibrations. A wide broad band of librational modes of the proton-disordered phase splits into four distinct peaks due to the proton-ordering transition from Ih to XI.

Original languageEnglish
Pages (from-to)469-472
Number of pages4
JournalPhysica B: Condensed Matter
Volume219-220
Issue number1-4
DOIs
Publication statusPublished - Apr 1 1996
Externally publishedYes

Fingerprint

Lattice vibrations
Ice
lattice vibrations
Molecular dynamics
Protons
ice
molecular dynamics
protons
Incoherent scattering
incoherent scattering
Neutron scattering
Power spectrum
Autocorrelation
autocorrelation
power spectra
neutron scattering
degrees of freedom
broadband
vibration
shift

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics

Cite this

Molecular dynamics studies of proton ordering effects on lattice vibrations in ice Ih. / Itoh, Hidenosuke; Kawamura, Katsuyuki; Hondoh, Takeo; Mae, Sinji.

In: Physica B: Condensed Matter, Vol. 219-220, No. 1-4, 01.04.1996, p. 469-472.

Research output: Contribution to journalArticle

Itoh, Hidenosuke ; Kawamura, Katsuyuki ; Hondoh, Takeo ; Mae, Sinji. / Molecular dynamics studies of proton ordering effects on lattice vibrations in ice Ih. In: Physica B: Condensed Matter. 1996 ; Vol. 219-220, No. 1-4. pp. 469-472.
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