Equilibrium molecular dynamics simulation is used to calculate lattice thermal conductivities of crystal silicon in the temperature range from 400K to 1600K. Simulation results confirmed that thermal expansion, which resulted in the increase of the lattice parameter, caused the decrease of the lattice thermal conductivity. The simulated results proved that thermal expansion imposed another type resistance on phonon transport in crystal materials. Isotopic and vacancy effects on lattice thermal conductivity are also investigated and compared with the prediction from the modified Debye Callaway model. It is demonstrated in the MD simulation results that the isotopic effect on lattice thermal conductivity is little in the temperature range from 400K to 1600K for isotopic concentration below 1%, which implies the isotopic scattering on phonon due to mass difference can be neglected over the room temperature. The remove of atoms from the crystal matrix caused mass difference and elastic strain between the void and the neighbor atoms, which resulted in vacancy scattering on phonons. Simulation results demonstrated this mechanism is stronger than that caused by isotopic scattering on phonons due to mass difference. A good agreement is obtained between the MD simulation results of silicon crystal with vacancy defects and the data predicted from the modified Debye Callaway model. This conclusion is helpful to demonstrate the validity of Klemens' Rayleigh model for impurity scattering on phonons.

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