Development of a program for selecting the interaction potential of particles in the crystal lattice of metals

Abstract

This work is devoted to the development of software for modeling and selecting the interaction potential between particles in the crystal structure of metals. The relevance of the work is due to the importance of an adequate description of the interatomic interaction in computer modeling of the structure, properties and behavior of metallic materials. There are many different models of interaction potentials, the choice of which for a specific metal system is a difficult task. The purpose of this work is to create a software package that allows you to automate the calculation, modeling and selection of the interaction potential between particles in metal crystal lattices. As a result, the following tasks were solved in the work: a theoretical description of the basics of interatomic interaction in metal crystal structures was made; an analysis of the existing paired potentials of particle interaction and their applicability for modeling the properties of metal crystals was performed; an algorithm and software were developed for calculating and visualizing the interaction potentials between particles in the crystal lattice of metals. It should be noted that the developed program implements the possibility of selecting and configuring parameters of various interaction potentials.