Abstract Our lattice dynamics simulation of Xe-hydrate with four-site TIP4P oxygen-shell model can accurately reproduce each peak position in the inelastic incoherent neutron scattering spectrum at the acoustic band (below 15 meV) and yield correct relative intensity. Based on the results, the uncertain profile at $\sim $6 meV is assigned to anharmonic guest modes coupled strongly to small cages. Blue shift is proposed in phonon dispersion sheet in the case of anticrossing and found to be an evident signal for guest--host coupling that explains the anomalous thermal conductivity of clathrate hydrate.
Fund: Project supported by the National
Natural Science Foundation of China (Grant No 10474085).
Cite this article:
Yang Yue-Hai(杨岳海), Dong Shun-Le(董顺乐), and Wang Lin(王琳) Lattice dynamics study of low energy guest--host coupling in clathrate hydrate 2008 Chin. Phys. B 17 270
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