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• W2143288785 abstract "The vibrational properties of crystalline Na+ beta -alumina (Na1.22Al11O17.11) have been studied using the molecular dynamics simulation technique. The vibrational density of states was calculated from the velocity autocorrelation function, and the infrared spectrum from the dipole-dipole autocorrelation function. Knowledge of the vibrations in different crystallographic directions for the different atomic species facilitates the assignment of spectral peaks. The sodium in-plane vibrations are 59, 88 and 112 cm-1, and the out-of-plane vibrations are at 146 cm-1. The stoichiometric compound is also studied, and in this case the sodium in-plane vibrations are at 80 cm-1 and the out-of-plane vibrations at 140 cm-1. The density of states is used to calculate thermodynamic properties: heat capacity, entropy and internal and free energy. The values obtained at 300 K are Cnu =410 J K-1 mol-1, Snu =300 J K-1 mol-1, U=370 kJ mol-1 and F=280 kJ mol-1. The heat capacity and entropy values are in good agreement with experiment, and thus strongly support the empirical force field used in the simulation." @default.
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• W2143288785 date "1994-02-14" @default.
• W2143288785 modified "2023-09-23" @default.
• W2143288785 title "A study of vibrational modes in Na⁺beta -alumina by molecular dynamics simulation" @default.
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• W2143288785 doi "https://doi.org/10.1088/0953-8984/6/7/005" @default.
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