格子力学計算による石英の原子の異方性温度因子
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概要
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The anisotropic mean square displacements, (‹<I>u</I><SUP>2</SUP>›), of atoms in β-quartz, calculated for a simple force constant model of an ordered structure were in an excellent agreement with the experimentally determined ones in the normal structure analysis, for both magnitude, and orientation of principal axes of ellipsoids. The force constants were determined via observed phonon frequencies, and hence the agreement of the observed ‹<I>u</I><SUP>2</SUP>› with the calculated ones shows that the order-model of β-quartz is a sufficient one in explaining the anisotropic thermal parameters. In another word, the split-atom model, which was previously taken in a neutron diffraction study, is not a unique candidate for modelling such highly anisotropic thermal parameters. The present study emphasizes that thermal parameters obtained in structure analyses are usable in quantitative discussions of crystal structures with computational methods such as lattice dynamics or else.
- 日本結晶学会の論文