Model of Cubic Cell for Description of Some Phase Transitions in Crystals

Abstract

The purpose of the research is to develop a dynamical theory of phase transitions in crystalline structures, when except for temperature, the pressure is acting. So, the phase diagram temperature-pressure (dimensions) must be constructed. In general case, it is a complicated question, which can be solved for simple models of crystal, as three atomic models, introduced in the work of Frenkel [1]. In this model, three identical atoms are placed on the straight line and interact with the forces, which can be described by the expression, given in the article of Lennard-Jones [2]. Such simple model may have success, when the crystalline structure is simple, which consists of one type of atoms, for example: carbon. The model was generalized to cubic cell model with a moving atom in the inner part of the cell. The rigorous calculation of phase diagram for transition graphite-diamond shows some similarity with results of numerous experimental investigations (which are not discussed here). So, the way of phase diagram calculation may attract attention.