Infrared radiative properties of alumina up to the melting point: A first-principles study

- Infrared optical absorption of alumina up to the melting point is predicted.
- The ab initio parameterized Drude model is proposed.
- The AIMD method well reproduces high-temperature experiments.

The high thermal emission of alumina dominates the radiative heat transfer of rocket exhaust plume. Yet numerous experimental measurements on radiative properties of alumina at high temperatures vary considerably from each other and cannot provide physical insight into the underlying mechanism. In this work, the ab initio molecular dynamics (AIMD) method and ab initio parameterized Drude model are combined to predict the radiative properties of alumina for temperatures up to 2327 K (the melting point) in the spectral range 1-12 μm. Contributed by different microscopic processes, the optical absorption of alumina in the spectral range 1-4 and 4-12 μm is described by two distinct methods. In the spectral range 4-12 μm, the multi-phonon process mainly contributes to optical absorption and can be simulated by the AIMD method based on the linear response theory. While in the spectral range 1-4 μm, the optical absorption is mainly caused by intrinsic carriers and can be effectively described by the ab initio parameterized Drude model. The first-principles calculations can successfully predict the infrared radiative properties of alumina at high temperatures and well reproduce the literature experiments. Moreover, the theoretical simulations verify that alumina can retain its semiconducting character even in the liquid phase and there emerges sharp increase in the near-infrared optical absorption of alumina upon melting.