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Rigid-unit modes in tetrahedral crystals

机译:四面体晶体中的刚性单元模式

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The ' rigid- unit mode' ( RUM) model requires unit blocks, in our case tetrahedra of SiO4 groups, to be rigid within first order of the displacements of the oxygen ions. The wavevectors of the lattice vibrations, which obey this rigidity, are determined analytically. Lattices with inversion symmetry yield generically surfaces of RUMs in reciprocal space, whereas lattices without this symmetry yield generically lines of RUMs. Only in exceptional cases such as in beta-quartz does a surface of RUMs appear, if inversion symmetry is lacking. The occurrence of planes and bending surfaces, and straight and bent lines, is discussed. Explicit calculations are performed for five polymorphs of SiO2 crystals.
机译:“刚性单位模式”(RUM)模型要求单元块(在我们的情况下为SiO4基的四面体)必须在氧离子位移的第一阶以内是刚性的。服从这种刚度的晶格振动的波矢通过分析确定。具有反对称性的格通常在倒数空间中产生RUM的表面,而没有这种对称性的晶格通常产生RUM的线。如果缺乏反演对称性,则仅在例外情况下(例如在β石英中),才会显示RUM的表面。讨论了平面和弯曲表面以及直线和弯曲线的出现。对SiO2晶体的五种多晶型物进行了显式计算。

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