Analysis of the statistical characteristics of the discrete breater in CuPt7 crystal by the method of molecular dynamics by GPU-calculations

Abstract

The article uses the molecular-dynamic method to calculate the statistical characteristics of a quasi-breather in a CuPt7 model crystal. In the calculations, a high-performance computing complex based on a GPU accelerator was used, which provided the necessary speed and accuracy of calculations. The phonon spectrum of this model crystal was calculated, and the dependences of the standard deviation, coefficient of variation, and average frequency of the model quasi-breather on its lifetime were revealed. The analysis of statistical data allows concluding that in the model under consideration, using the interatomic interaction potential obtained by the immersed atom (EAM) method, the quasi-breather model solution does not differ significantly from the corresponding exact breather. Moreover, the final destruction of the quasi-breather occurs at a time when the standard deviation of the frequencies exceeds the difference between the average frequency of the quasi-breather and the upper boundary of the phonon spectrum of the crystal. At this moment, the delocalization of vibrations and the dissipation of energy through the crystal in the form of low-amplitude thermal vibrations of the lattice occur. This may indicate the stability of the obtained discrete breather and the possibility of excitation in real alloys of the considered composition.