skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Investigation of the cluster formation in lithium niobate crystals by computer modeling method

Abstract

The processes occurring upon the formation of energetically equilibrium oxygen-octahedral clusters in the ferroelectric phase of a stoichiometric lithium niobate (LiNbO{sub 3}) 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.

Authors:
; ; ;  [1]
  1. Russian Academy of Sciences, Tananaev Institute of Chemistry and Technology of Rare Earth Elements and Mineral Raw Materials, Kola Science Centre (Russian Federation)
Publication Date:
OSTI Identifier:
22645203
Resource Type:
Journal Article
Resource Relation:
Journal Name: Crystallography Reports; Journal Volume: 62; Journal Issue: 2; Other Information: Copyright (c) 2017 Pleiades Publishing, Inc.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; CRYSTALS; FERROELECTRIC MATERIALS; LITHIUM; LITHIUM COMPOUNDS; NIOBATES; NIOBIUM; NIOBIUM OXIDES; SIMULATION

Citation Formats

Voskresenskii, V. M., Starodub, O. R., E-mail: ol-star@mail.ru, Sidorov, N. V., and Palatnikov, M. N. Investigation of the cluster formation in lithium niobate crystals by computer modeling method. United States: N. p., 2017. Web. doi:10.1134/S1063774517020316.
Voskresenskii, V. M., Starodub, O. R., E-mail: ol-star@mail.ru, Sidorov, N. V., & Palatnikov, M. N. Investigation of the cluster formation in lithium niobate crystals by computer modeling method. United States. doi:10.1134/S1063774517020316.
Voskresenskii, V. M., Starodub, O. R., E-mail: ol-star@mail.ru, Sidorov, N. V., and Palatnikov, M. N. Wed . "Investigation of the cluster formation in lithium niobate crystals by computer modeling method". United States. doi:10.1134/S1063774517020316.
@article{osti_22645203,
title = {Investigation of the cluster formation in lithium niobate crystals by computer modeling method},
author = {Voskresenskii, V. M. and Starodub, O. R., E-mail: ol-star@mail.ru and Sidorov, N. V. and Palatnikov, M. N.},
abstractNote = {The processes occurring upon the formation of energetically equilibrium oxygen-octahedral clusters in the ferroelectric phase of a stoichiometric lithium niobate (LiNbO{sub 3}) 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.},
doi = {10.1134/S1063774517020316},
journal = {Crystallography Reports},
number = 2,
volume = 62,
place = {United States},
year = {Wed Mar 15 00:00:00 EDT 2017},
month = {Wed Mar 15 00:00:00 EDT 2017}
}