Simulation of thermoelastic properties of solids in the framework of an ensemble of anharmonic oscillators

Abstract

It has been shown that, in a classical ensemble of anharmonic oscillators, the mean value of the oscillator coordinate is a classical parameter in the sense that the statistical sum of the ensemble satisfies, to the second order in the anharmonicity constant, the stationary condition with respect to this parameter. This stationary condition is equivalent to the classical condition for the balance of external and internal forces acting on the oscillator. This equivalence is justified by the fact that the statistical sum, which is stationary with respect to the mean oscillator coordinate, agrees within this accuracy with the usual statistical sum of independent anharmonic oscillators. After introducing the classical parameter into a large thermodynamic system, the energy balance under the mechanical deformation of the system is realized through the exchange between two scale levels: the energy of oscillations at the microlevel and the macroscopic potential energy of deformation of the sample as a whole.