Structure of the Special Intercrystalline Boundaries in Two Component Crystals

Abstract

Object. The object of the study was the intercrystalline boundaries with a periodic atomic structure
in two-component cubic crystals. Special boundaries are characterized by increased thermodynamic
stability due to the relatively low energy of formation and specifi c electrical characteristics,
such as Schottky barriers. Therefore, they are of great interest to researchers and developers of
materials and devices. This study was carried out in the grain boundary engineering direction based
on ion crystals. Aim of the study. The goal of the study was the atomic structure of these boundaries,
classifi cation of intercrystalline boundaries based on their elemental composition, and the
evaluation of intercrystalline boundaries as sources of electric fi elds in the crystal volume.
Methods and methodology. As a method of research, the ideas of crystallographic symmetry
of lattices having a simple, face-centred, and bulk-centred geometric structure were used.
Results. A new method was developed for the appliance of lattice sites to certain elements of
chemical composition using a specially constructed crystallographic group called the group of
displacements. Specifi c groups of displacements for crystals of BCC, FCC, and simple cubic structure
with two-component chemical composition were constructed. Based on this, the conditions
determining the families of planes with the same elemental compositions and the relative arrangement
of elements in the intercrystalline contact were formulated. Families of neutral
atomic planes and families containing excess positive and negative charges were specifi ed.
Conclusion. The technique of determining the sequence of alternation of these planes in the
intercrystalline boundary region was described. NaCl, CsCl, and other crystals are considered as
examples. For each crystal family, the orientations of the charged and neutral planes were indicated.

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