Details
| Original language | English |
|---|---|
| Pages (from-to) | 281-287 |
| Number of pages | 7 |
| Journal | European Physical Journal B |
| Volume | 41 |
| Issue number | 3 |
| Publication status | Published - 1 Oct 2004 |
Abstract
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-B2O 3 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 Li3BO 3, 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.
ASJC Scopus subject areas
- Materials Science(all)
- Electronic, Optical and Magnetic Materials
- Physics and Astronomy(all)
- Condensed Matter Physics
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In: European Physical Journal B, Vol. 41, No. 3, 01.10.2004, p. 281-287.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - A potential model for single crystals of the Li2O-B 2O3 system based on non-equivalence of boron atoms
AU - Maslyuk, V. V.
AU - Bredow, Thomas
AU - Pfnür, Herbert
PY - 2004/10/1
Y1 - 2004/10/1
N2 - 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-B2O 3 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 Li3BO 3, 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.
AB - 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-B2O 3 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 Li3BO 3, 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.
UR - http://www.scopus.com/inward/record.url?scp=10044281846&partnerID=8YFLogxK
U2 - 10.1140/epjb/e2004-00318-3
DO - 10.1140/epjb/e2004-00318-3
M3 - Article
AN - SCOPUS:10044281846
VL - 41
SP - 281
EP - 287
JO - European Physical Journal B
JF - European Physical Journal B
SN - 1434-6028
IS - 3
ER -