Atomic simulations and experimental of the effect of transition metal on the high-temperature oxidation behavior of ZrB₂

The effect of transition metal on oxidation process of ZrB₂ was studied by Density Functional Theory (DFT) and experimental techniques. The energy barriers of O atom diffusion on Hf-doped surface and migration inward are 0.60 eV and 7.67 eV, which are all higher than other surfaces. This is due to electronic structure's regulation of ZrB₂. After oxidation for 8 h, the mass gain of (Zr, Hf) B₂ is 11.34 %, which is lower than other ceramics. It indicates that (Zr, Hf) B₂ has excellent oxidation resistance. The thickness of oxidation layers of (Zr, Hf) B₂ is lower than that of ZrB₂.