Based on first principles combined with molecular dynamics, calculate the vibration characteristics of α- Al2O3 with temperature variation(0-1100K). By extracting the fingerprint features of α- Al2O3, its high-temperature reflectance was obtained. The results were in good agreement with experimental results, verifying the accuracy of the theoretical algorithm. The reflectivity of α- Al2O3 powder tablets and stacked powders were measured using two measurement methods, Fourier time-domain spectrometer reflectance and ATR, respectively. The results showed that the material fingerprint feature recognition analysis method based on first principles calculation was accurate and effective, and could be used for predicting the spectral characteristics of different particle size powders and their tablets in the terahertz band, as well as spectral identification of small amounts of impurity doping.
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