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- W1995741607 abstract "Abstract The vibrational spectrum of β-eucryptite LiAlSiO4 with stuffed high quartz structure – commercially relevant for zero-expansion glass ceramics – was calculated by lattice energy minimization and diagonalization of the dynamical matrix using an ab initio based ion-pair shell model potential. A full symmetry analysis of the vibrational modes was carried out. Raman activity of vibrations was calculated under parameterization of individual polarizability factors for each type of interatomic bonds in β-eucryptite LiAlSiO4. Calculated vibrational energies agree with the experimental energies within ±2.3%. Agreement of calculated spectroscopic Raman intensities with experimental intensities is within ±2% for the most intense vibrational modes, for other modes it is found to be still better than ±50%. An extensive description of the vibrational spectrum of β-eucryptite LiAlSiO4 is given. A correlation analysis between the optical phonons in β-eucryptite and the structurally related β-quartz is given. A detailed analysis of the normal modes was carried out." @default.
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- W1995741607 date "2000-09-01" @default.
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- W1995741607 title "On the interpretation of the experimental Raman spectrum of β-eucryptite LiAlSiO4 from atomistic computer modeling" @default.
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- W1995741607 doi "https://doi.org/10.1016/s0022-3093(00)00218-0" @default.
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