Localized vibrational modes in diamond

Discrete breather (DB) or, synonymously, intrinsic localized mode (ILM) is a spatially localized and time-periodic vibrational mode in a defect-free nonlinear lattice, e.g., in a crystal lattice. Standing DB and DB clusters (double and triple) are studied in diamond using molecular dynamics method with the AIREBO interatomic potentials. Single DB can be easily excited by applying initial shifts, A0, to a pair of nearest atoms along the valence bond in the opposite directions. Admissible excitation amplitudes are 0.09≤A0/a0≤0.12, where a0 is the equilibrium interatomic distance. The core of a DB is a pair of nearest carbon atoms oscillating out-of-phase, while the neighboring atoms oscillate with one order of magnitude lower amplitudes. DB frequency is above the top of the phonon spectrum and increases with the oscillation amplitude. DB lives for more than 100 oscillation periods which approximately corresponds to 2 ps. The range of initial amplitudes and other conditions necessary for the excitation of double and triple DB clusters as well as their lifetime are investigated in detail. Two different mechanisms of energy exchange between DBs in the DB clusters are revealed, which is the main result of the present study. Our results contribute to a deeper understanding of the nonlinear lattice dynamics of diamond.