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May 2018, № 5 (217), pages 113-120

doi: 10.25198/1814-6457-217-113

Eremin A.M., Zakharov P.V., Starostenkov M.D., Manakov N.A. ON THE QUESTION ON THE STATISTICAL COMPARISON OF ACCURATE DISCRETE BREEZERS WITH QUASI-BREEZE MODEL SOLUTIONS OF A₃B STEHOMETRY CRYSTALThe method of molecular dynamics is used to perform a statistical comparison of exact discrete breathers with quasi-breather model solutions of the A3B stoichiometry crystal, using the example of Pt₃Al. A phonon spectrum of this model crystal is obtained, the dependences of the root-mean-square deviation, the coefficient of variation, and the mean frequency of the model quasi-breather on the time of its existence are obtained. Also within the framework of this model, the following statistical characteristics and dependencies were calculated: a grouped statistical series of absolute and relative frequencies, a polygon of absolute and relative frequencies, a histogram of relative frequencies, an empirical distribution function, an estimate of the mathematical expectation and variance of the original sample. Analysis of statistical data allows us to conclude that in the model under consideration using the interatomic interaction potential obtained by the immersed atom (EAM) method, the quasi-breather solution differs slightly from the exact breather solution.Moving discrete breather interactions with the point defect in crystal with A₃B composition taken as an example Pt₃Al are studied by the method of molecular dynamics.Key words: molecular dynamics, discrete breather, quasi-breather, root-mean-square deviation, coefficient of variation, phonon spectrum.

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About this article

Authors: Eryomin A.M., Zaharov P.V., Manakov N.A., Starostenkov M.D.

Year: 2018

doi: 10.25198/1814-6457-217-113

Editor-in-chief

Sergey Aleksandrovich
MIROSHNIKOV

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