Discrete breathers in the crystal CuAu

P.V. Zakharov, M.D. Starostenkov, A.M. Eremin, A.I. Cherednichenko show affiliations and emails
Received: 15 October 2016; Revised: 31 October 2016; Accepted: 31 October 2016
This paper is written in Russian
Citation: P.V. Zakharov, M.D. Starostenkov, A.M. Eremin, A.I. Cherednichenko. Discrete breathers in the crystal CuAu. Lett. Mater., 2016, 6(4) 294-299
BibTex   https://doi.org/10.22226/2410-3535-2016-4-294-299


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.

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