Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials
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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
I.V. Tananaev Institute of Chemistry and Technology of Rare Elements and Mineral Raw Materials KSC RAS

DOI: 10.26456/pcascnn/2017.9.140

Abstract: 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.
Keywords: lithium niobate, modeling, clusters, vacancy models, defects of sublattice.

Bibliography link:
Voskresensky, V.M. 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 // Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials: Interuniversity collection of proceedings / Ed. by V.M. Samsonov, N.Yu. Sdobnyakov. – Tver: TSU, 2017. – I. 9. – P. 140-146.

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