Nonlinear high-amplitude excitations of the CuPt7 crystal lattice: a molecular dynamics study

Abstract

This article analyzes the structure and properties of the CuPt7 crystal for the possible existence of non-linear high-amplitude oscillations of the light alloy component. The densities of the phonon states of a crystal are calculated and analyzed for its different structures. It is demonstrated that the phonon system of a crystal has a narrow forbidden zone. The dependences of the possibility of the existence of high-amplitude oscillations on the initial conditions are revealed. It is shown that such oscillations are possible with the initial deviation of the Cu atom from the equilibrium position by more than 0.95 Å for FCC CuPt7. For such oscillators, their lifetime, the amount of stored energy, and other characteristics were obtained, which make it possible to characterize nonlinear high-amplitude lattice vibrations.