Investigation of the cluster formation in lithium niobate crystals by computer modeling method
- Authors: Voskresenskii V.M.1, Starodub O.R.1, Sidorov N.V.1, Palatnikov M.N.1
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Affiliations:
- Tananaev Institute of Chemistry and Technology of Rare Earth Elements and Mineral Raw Materials, Kola Science Centre
- Issue: Vol 62, No 2 (2017)
- Pages: 205-209
- Section: Structure of Inorganic Compounds
- URL: https://journals.rcsi.science/1063-7745/article/view/190731
- DOI: https://doi.org/10.1134/S1063774517020316
- ID: 190731
Cite item
Abstract
The processes occurring upon the formation of energetically equilibrium oxygen-octahedral clusters in the ferroelectric phase of a stoichiometric lithium niobate (LiNbO3) crystal have been investigated by the computer modeling method within the semiclassical atomistic model. An energetically favorable cluster size (at which a structure similar to that of a congruent crystal is organized) is shown to exist. A stoichiometric cluster cannot exist because of the electroneutrality loss. The most energetically favorable cluster is that with a Li/Nb ratio of about 0.945, a value close to the lithium-to-niobium ratio for a congruent crystal.
About the authors
V. M. Voskresenskii
Tananaev Institute of Chemistry and Technology of Rare Earth Elements and Mineral Raw Materials, Kola Science Centre
Email: ol_star@mail.ru
Russian Federation, Apatity, Murmansk oblast, 184209
O. R. Starodub
Tananaev Institute of Chemistry and Technology of Rare Earth Elements and Mineral Raw Materials, Kola Science Centre
Author for correspondence.
Email: ol_star@mail.ru
Russian Federation, Apatity, Murmansk oblast, 184209
N. V. Sidorov
Tananaev Institute of Chemistry and Technology of Rare Earth Elements and Mineral Raw Materials, Kola Science Centre
Email: ol_star@mail.ru
Russian Federation, Apatity, Murmansk oblast, 184209
M. N. Palatnikov
Tananaev Institute of Chemistry and Technology of Rare Earth Elements and Mineral Raw Materials, Kola Science Centre
Email: ol_star@mail.ru
Russian Federation, Apatity, Murmansk oblast, 184209