中国物理B ›› 2001, Vol. 10 ›› Issue (10): 951-957.doi: 10.1088/1009-1963/10/10/313

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NEUTRON SCATTERING AND LATTICE DYNAMICAL STUDIES OF THE HIGH-PRESSURE PHASE ICE (I)

董顺乐1, 李琪1, 王燕2   

  1. (1)Department of Physics, Ocean University of Qingdao, Qingdao 266003, China; (2)Department of Physics, UMIST, P.O. Box 88, Manchester, M 60 1QD, United Kingdom
  • 收稿日期:2001-02-14 修回日期:2001-04-23 出版日期:2001-10-15 发布日期:2005-06-12
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No. 10144001).

NEUTRON SCATTERING AND LATTICE DYNAMICAL STUDIES OF THE HIGH-PRESSURE PHASE ICE (I)

Dong Shun-le (董顺乐)a, Wang Yan (王燕)b, Li Qi (李琪)a   

  1. a Department of Physics, Ocean University of Qingdao, Qingdao 266003, China; b Department of Physics, UMIST, P.O. Box 88, Manchester, M 60 1QD, United Kingdom
  • Received:2001-02-14 Revised:2001-04-23 Online:2001-10-15 Published:2005-06-12
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No. 10144001).

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摘要： Lattice dynamical calculations of ice VIII have been carried out by using a slightly modified set of force constants obtained recently for ice Ih (Li J C and Ross D K 1993 Nature 365 327). A weak interaction was introduced between the two interpenetrated sublattices in the ice VIII structure. The calculated results for H2O and D2O ice VIII are in reasonable agreement with the measured inelastic neutron scattering spectra. The eigenvectors of phonon modes in the range of translational and librational bands have been studied in order to understand the properties of the vibrational modes. It is found that the third peak at 26.7meV in the translation results from weak hydrogen bond interactions, and the first peak (14.7meV) is much higher than it is in ice Ih (～7.1meV), which is partially due to the interactions between the two sublattices.

Abstract: Lattice dynamical calculations of ice VIII have been carried out by using a slightly modified set of force constants obtained recently for ice Ih (Li J C and Ross D K 1993 Nature 365 327). A weak interaction was introduced between the two interpenetrated sublattices in the ice VIII structure. The calculated results for H2O and D2O ice VIII are in reasonable agreement with the measured inelastic neutron scattering spectra. The eigenvectors of phonon modes in the range of translational and librational bands have been studied in order to understand the properties of the vibrational modes. It is found that the third peak at 26.7meV in the translation results from weak hydrogen bond interactions, and the first peak (14.7meV) is much higher than it is in ice Ih (～7.1meV), which is partially due to the interactions between the two sublattices.

Key words: lattice dynamics, phonon density of states, neutron scattering

中图分类号: 

  • 63.20.-s
61.66.Fn (Inorganic compounds)