Modeling, Parameters Calculation, and Visualization of a Cubic Crystal Lattice Cross-Section by an Arbitrary Plane

摘要

The breaking of interatomic bonds occurs when a new crystal surface is formed. Energy expended to form a new surface is called surface energy. Surface energy determines all surface properties of materials. The number of interatomic bonds broken during the surface formation is one of the main parameters which determine the surface energy. This parameter depends on the crystalline orientation of the surface and determines the anisotropy of the surface energy. Calculation the number of broken bonds is a difficult task even for simple lattices and trivial orientations of the section plane. For more complex configurations, this task cannot be solved without a computer. This paper is devoted to the development of algorithms and software for calculating the number of broken bonds of a surface atom of a crystal with a cubic crystal lattice. This makes it possible to calculate the surface energy in the model of broken bonds as a function of the grain orientation, and, hence to predict all surface properties of materials.