Computer simulation of structure and dimensions of oxygen-octaadric clusters in lithium niobate crystal and the dynamics of their development with changes in composition

V.M. Voskresensky; O.R. Starodub; N.V. Sidorov; M.N. Palatnikov

doi:10.26456/pcascnn/2017.9.140

Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов (Dec 2017)

Computer simulation of structure and dimensions of oxygen-octaadric clusters in lithium niobate crystal and the dynamics of their development with changes in composition

V.M. Voskresensky,
O.R. Starodub,
N.V. Sidorov,
M.N. Palatnikov

Affiliations

V.M. Voskresensky: I.V. Tananaev Institute of Chemistry and Technology of Rare Elements and Mineral Raw Materials KSC RAS
O.R. Starodub: I.V. Tananaev Institute of Chemistry and Technology of Rare Elements and Mineral Raw Materials KSC RAS
N.V. Sidorov: I.V. Tananaev Institute of Chemistry and Technology of Rare Elements and Mineral Raw Materials KSC RAS
M.N. Palatnikov: I.V. Tananaev Institute of Chemistry and Technology of Rare Elements and Mineral Raw Materials KSC RAS

DOI: https://doi.org/10.26456/pcascnn/2017.9.140
Journal volume & issue: no. 9
pp. 140 – 146

Abstract

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The peculiarities of formation of energetically equilibrium dipole oxygen-octahedral clusters in the structure of a ferroelectric crystal of lithium niobate (LiNbO3) have been studied by computer simulation. It is shown that there is an optimal relationship between the cluster energy, its size, and the Li / Nb ratio.

Published in Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов

ISSN: 2226-4442 (Print); 2658-4360 (Online)
Publisher: Tver State University
Country of publisher: Russian Federation
LCC subjects: Science: Chemistry: Physical and theoretical chemistry
Website: https://physchemaspects.ru/

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