A potential model for single crystals of the Li2O-B2O3 system based on non-equivalence of boron atoms
Institut für Festkörperphysik, Universität
Hannover, Appelstr. 2, 30167 Hannover, Germany
2 Theoretische Chemie, Universität Hannover, Am Kleinen Felde 30, 30167 Hannover, Germany
Corresponding author: a firstname.lastname@example.org
Revised: 14 July 2004
Published online: 21 October 2004
Ab initio calculations allow to distinguish boron atoms in BO3 and BO4 complexes in lithium borates. On this basis an effective potential model for single crystals of Li2O-B2O3 is suggested. Empirical parameters of the interaction potentials are optimized in order to reproduce the experimental data of lithium tetraborate. The optimized parameters are applied to calculations of the structures of the anhydrous borate single crystals Li3BO3, LiBO2, Li2B4O7, Li3B7O12 and LiB3O5. The range of applicability of the potential model is increased by introducing a dependence of the effective oxygen charges on the Li content. In this way good agreement with experimental data is obtained for calculated structural and elastic properties.
PACS: 61.50.Ah – Theory of crystal structure, crystal symmetry; calculations and modeling / 34.20.Cf – Interatomic potentials and forces / 12.39.Pn – Potential models / 77.84.Bw – Elements, oxides, nitrides, borides, carbides, chalcogenides, etc.
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2004