The dependence on structure of the projected vibrational density of states of various phases of ice as calculated by ab initio methods

被引：20

作者：

Jenkins, S ^{[1
]}

Morrison, I ^{[1
]}

机构：

[1] Univ Salford, Mat Res Inst, Joule Phys Lab, Salford M5 4WT, Lancs, England

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2001年 / 13卷 / 41期

关键词：

D O I：

10.1088/0953-8984/13/41/312

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We determine the structural data of seven of the polymorphs of ice (ice Ih, ice Ic, ice IX, ice II, ice VI, ice VII and ice VIII) from ab initio calculations. The dynamical properties have been analysed within the harmonic approximation via a finite-difference evaluation of dynamical matrices from atomic forces. Supercells are used to model the various ordered and disordered phases considered. Calculations are done at zero pressure in order to compare directly with neutron scattering studies performed on recovered phases. The normal modes are resolved into projections chosen to display their intra- and intermolecular character. Further projections are performed for ice VI, ice VII and ice VIII to probe the interactions between sub-lattices. Trends in the dynamical results are discussed in terms of changes in the structural complexity of the various phases considered.

引用

页码：9207 / 9229

页数：23

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