Regensburg 2004 – wissenschaftliches Programm
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DF: Dielektrische Festkörper
DF 5: Poster
DF 5.13: Poster
Mittwoch, 10. März 2004, 14:30–18:00, Poster C
Molecular dynamics studies of the thermodynamic and structural temperature behaviour of Li2B4O7 — •Volodymyr V. Maslyuk1 and Herbert Pfnür2 — 1Uzhhorod National University, Ukraine — 2Institut Für Festkörperphysik, Universität Hannover, Germany
By ab initio calculation we show that B atoms in triangular BO3 and tetragedral BO4 configurations are non equivalent. Whereas B in BO3 carries a one charge, it is another charged in BO4, will corresponding consequences on the lateral interactions with the oxygen atoms. We generate effective potentials that gives a good description of the (1−x)Li2OxB2O3 system. Molecular dynamics calculation carried out will this effective description allows to determinate the temperature behaviour of lattice parameters, angles between atoms and the heat capacity of Li2B4O7. An abnormal behaviour of lattice parameter c was found that is in excellent agreement with experimental data [1].
[1] V. V. Zaretski and Ya. V. Burak, Physics of the Solid State, 31, 6, 960-963, 1989