Modelling of the structure and vibrational properties of LDA, HDA, and VHDA amorphous ices

O. S. Subbotin, V. R. Belosludov, T. M. Inerbaev, Rodion Vladimirovich Belosludov, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)

Abstract

The models of three known amorphous ice structures-low-density (LDA), high-density (HDA) and very-high-density (VHDA) amorphous ices have been obtained using sequential steps of molecular dynamics simulation and the additional optimization scheme within the lattice dynamics approach at the different cell parameters. It has been shown that this combined approach leads to a more accurate and detailed structural description of HDA and LDA ices and yields results that are in excellent agreement with experiment. The dynamic properties of obtained structures have been analyzed within the lattice dynamics approach. It has been shown that in all considered structures there exist some extended vibrational modes, which involve up to 70% of molecules. These modes apparently are a consequence of existence of hydrogen bonds network in amorphous ices.

Original languageEnglish
Pages (from-to)253-257
Number of pages5
JournalComputational Materials Science
Volume36
Issue number1-2
DOIs
Publication statusPublished - 2006 May 1

Keywords

  • Amorphous ices
  • Lattice dynamics
  • Molecular dynamics
  • Phonon density of states

ASJC Scopus subject areas

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

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