Phonon spectra and heat capacity of Li2B4O7 and LiB3O5 crystals |
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Authors: | Email author" target="_blank">V V?MaslyukEmail author T?Bredow H?Pfnür |
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Institution: | (1) Institut für Festkörperphysik, Universität Hannover, Appelstr. 2, 30167 Hannover, Germany;(2) Theoretische Chemie, Universität Hannover, Am Kleinen Felde 30, 30167 Hannover, Germany |
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Abstract: | The results of calculations of the phonon dispersion,
the vibrational density of states and the heat capacity of lithium
tetraborate and lithium triborate crystals are presented. They are
obtained in the framework of a potential model that takes into
account the non-equivalence of boron atoms in different structural
positions (BO3 and BO4 units). A symmetry analysis
of the phonon modes at point was performed, and calculated
frequencies are compared to experimental spectra.
Analysis of Li contributions to the vibrational density of states reveals that
the Li-O bonds in both crystals are relatively weak. This is in line
with the experimentally observed high mobility
of lithium ions at high temperatures. A good agreement between calculated and measured heat capacities from the literature was obtained. |
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Keywords: | |
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