Student Posters Repository

A frequency domain method for predicting phonon frequencies and lifetime values using phonon spectral energy density is being investigated. This method involves computing phonon mode eigenvectors through lattice dynamics calculations and obtaining trajectories of atoms through molecular dynamics simulations, which are used to calculate the phonon spectral energy density (SED) at each wavevector and polarization. Phonon lifetimes are calculated by fitting the phonon SED data to Lorentzian functions which are used as an input for solving the three-dimensional phonon Boltzmann transport equation to manifest the atomic scale nature of thermal transport.