Mayer group expansion for solids: application to polymorphic transition in highly compressed nitrogen

Abstract

The Mayer group expansion for solids proposed earlier is applied in prediction of the location of polymorphic phase transition line between the cubic and layered phases of polymeric nitrogen. The comparison with existing measurements revealed that theoretical calculations based on the proposed potential model calibrated on ab initio energy calculations are in agreement with existing experimental data. Predicted location of the polymorphic transition line and specific behavior of thermal properties of both phases in a wide temperature range is discussed.