Abstract
Within the framework of the semiclassical atomistic approach and our model based on oxygen octahedrons, we performed computer simulation of the processes of ordering of structural units that occur during the formation of energetically equilibrium oxygen-octahedral clusters in nominally pure and doped crystals in a lithium niobate (LiNbO3) crystal with different Li/Nb ratio. It is shown that there is an energetically favorable size of a cluster, having an energy optimum, within which a certain structure is organized, tending to the structure of a congruent crystal. It was also determined that, due to the loss of electroneutrality, a cluster of strictly stoichiometric composition cannot exist.
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