Anharmonic Self-Consistent Theory of Crystals. I. A 1 d Quartic Crystal Model

Abstract

Abstract We apply the Unsymmetrized Self-Consistent-Field-Method (USCFM) to a linear infinite chain of identical atoms with a quartic pair interaction potential. We show that an exact solution of the USCFM can be found in terms of a single auxiliary function ℒ1 which is studied here in details. We use it to calculate the partition function, the energy and the free energy, the moments of the position, the corrections due to quantum effects and higher terms of the potential, the specific heat and the thermal expansion. An anharmonic approximative approach, based on the self-consistent potential of the used method, is developed also. We apply these two approaches to the study of the thermoelastic properties of a one dimensional system (krypton). It is demonstrated that the approximate approach is very effective when dealing with pairwise potentials of positive second derivative. The Lennard-Jones potential is used in our calculations.