Discrete breathers in the crystal CuAu

P.V. Zakharov1, M.D. Starostenkov2, A.M. Eremin1, A.I. Cherednichenko1
1The Shukshin Altai State Humanities Pedagogical University, Korolenko str., 53, 659333, Biysk, Russia
2Altai State Technical University, Lenin str. 46, 656038, Barnaul, Russia
Abstract
Molecular dynamics observed discrete breathers (DB) in CuAu crystal. To analyze the possible existence of DB had been calculated phonon density of states of the considered crystal. A function of formation of initial conditions for the excitation of discrete breather with a hard type of the nonlinearity in CuAu crystal. It is shown that it can be received in a close-packed row Cu atoms along the [110] direction. The conditions for the excitation of discrete breathers, as well as its dependence on the amplitude of the frequency. It is found that more than 0.55 Å is virtually no change in frequency is increased when the initial amplitude. An energy profile discrete breather with a hard type of nonlinearity. The basic directions of dispersion DB Energy. The conditions of formation of discrete breather with a mild type of the nonlinearity due to deformation of the crystal and the mass underestimation of copper atoms. It was found that the discrete breather with a mild type of the nonlinearity may exist in the gap of the phonon spectrum of the crystal under deformation or under-weight copper. The results indicate that DB soft type of nonlinearity is mainly localized on a single atom of copper and several tens sschestvuet wobble periods. Despite this, he is able to collectively focus the energy of about 0.9 eV, while the DB with a hard type of non-linearity is mainly localized to 6 atoms and their total energy of up to 2.1 eV.
Received: 15 October 2016   Revised: 31 October 2016   Accepted: 31 October 2016
Views: 58   Downloads: 23
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