Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials
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Analysis of cluster formation in modeled lithium niobate crystals

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

Tananaev Institute of Chemistry Subdivision of the Federal Research Centre «Kola Science Centre of the Russian Academy of Sciences», Apatity, Russia

DOI: 10.26456/pcascnn/2019.11.232

Abstract: In the framework of the semiclassical atomistic model, clusterization processes in a lithium niobate crystal LiNbO3  were investigated. Computer modeling of the energy-equilibrium cluster of a lithium niobate crystal LiNbO3  based on oxygen octahedrons has shown that random throwing of ions to the center of the octahedron is more energy-efficient, and a cluster with a congruent Li / Nb  ratio is optimal in energy for any casting method and model cluster size .

Keywords: lithium niobate, modeling, clusters, vacancy models, sublattice defects, single crystals, ferroelectrics.

Bibliography link:

Starodub, O.R. Analysis of cluster formation in modeled lithium niobate crystals / O.R. Starodub, V.M. Voskresenskij, N.V. Sidorov et al. // 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, 2019. – I. 11. – P. 232-240.

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