抄録
In this study we try to build a framework for phonon calculation. There are several steps to obtain thermal properties of nanostructure material: first step is force constants (FCs) calculation, after that we can calculate phonon properties with those FCs (LD calculation), and finally phonon dynamics can be simulated with the Boltzmann transport equation (BTE) for phonons. We introduce a LD and BTE calculation scheme in the LJ FCC crystal.
