Two-dimensional discrete breathers in fcc metals

Abstract

The interest in discrete breathers (DB), i.e. a time-periodic and spatially localized vibrational mode in a defect free nonlinear lattice, is related to their ability to localize vibrational energy of the order of several eV. In the present work, for the first time, a systematic study of eight nonlinear vibrational modes localized in one spatial dimension and delocalized in the two other dimensions is performed by means of molecular dynamics simulations in defect-free single crystals of fcc metals (Al, Cu and Ni). For this goal, the standard embedded atom method potentials are employed. Calculations are performed at a zero temperature in three-dimensional computational cells. Excitation of DBs takes place via displacement of the specified atoms from their equilibrium lattice sites according to the patterns corresponding to the delocalized nonlinear vibrational modes (DNVMs) found earlier for a two-dimensional triangular lattice. It is revealed that only four out of the eight studied DNVMs can support stable two-dimensional DBs with the lifetimes in the range of 24–47 ps and accumulate vibrational energy of the order of 2 eV per atom. All excited DBs are characterized by a hard type of nonlinearity, i.e. the frequency increases with the increasing oscillation amplitude. Obtained results indicate the presence of a wide variety of nonlinear, spatially localized vibrational modes in three-dimensional lattices of fcc metals.