Exact solutions of nonlinear dynamical equations for large-amplitude atomic vibrations in arbitrary monoatomic chains with fixed ends

Abstract

Intermode interactions in one-dimensional nonlinear periodic structures have been studied by many authors, starting with the classical work by Fermi, Pasta, Ulam, and Tsingou (FPUT) in the middle of the last century. However, symmetry selection rules for the energy transfer between nonlinear vibrational modes of different symmetry, which lead to the possibility of excitation of some bushes of such modes, were not revealed. Each bush determines an exact solution of nonlinear dynamical equations of the considered system. The collection of modes of a given bush does not change in time, while there is a continuous energy exchange between these modes. Bushes of nonlinear normal modes (NNMs) are constructed with the aid of group-theoretical methods and therefore they can exist for the case of large amplitude atomic vibrations and for any type of interatomic interactions. In most publications, bushes of NNMs or similar dynamical objects in one-dimensional systems are investigated under periodic boundary conditions. In this paper, we present a detailed study of the bushes of NNMs in monoatomic chains for the case of fixed boundary conditions, which sheds light on a series of new properties of the intermode interactions in such systems. We prove some theorems that justify a method for constructing bushes of NNMs by continuation of conventional normal modes to the case of large atomic oscillations. Our study was carried out for FPUT chains, for the chains with the Lennard-Jones interatomic potential, as well as for the carbon chains (carbynes) in the framework of the density functional theory. For one-dimensional bushes (Rosenberg nonlinear normal modes), the amplitude–frequency diagrams are presented and the possibility of their modulational instability is briefly discussed. We also argue in favor of the fact that our methods and main results are valid for any monoatomic chain.