The application discloses a
phonon transport property calculation model,
system and method based on wave-particle duality, which comprises a
normal mode analysis module, a
phonon wavelet transform module and a
thermal conductivity calculation module, and unifies the particle nature and wave nature of phonons in a
thermal conductivity prediction framework, wherein the
normal mode analysis module is used for projecting atomic scale dynamic evolution information to a
phonon mode space to obtain mode-resolved space-
time evolution data; the phonon
wavelet transform module is used for
wavelet transforming the mode-resolved space-
time evolution data to quantitatively characterize the coherent time and coherent length of phonons; and the
thermal conductivity calculation module is used for simultaneously calculating the contribution of phonon particle nature lifetime and wave nature coherent time to thermal
conductivity based on the mode-resolved space-
time evolution data, the coherent time and the coherent length, thereby providing a phonon transport image closer to
physical reality and greatly improving the research and development efficiency.