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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