First-principles investigation of oxygen repulsion behavior on the Ir–Hf alloy surface
Zhongyu Liu,
Zhenfeng Hu,
Quan Liu
et al.
Abstract:Enhancing the oxidation resistance of hot-end components under extreme conditions is a key focus in aerospace equipment research. We used first-principles simulations to investigate a series of IrxHf100−x (at. %) coatings. By employing density functional theory and the local density approximation method, we studied the surface oxygen repulsion energy and estimated the optimal composition ratio of IrxHf100−x for the strongest oxidation resistance. The results indicate that as the Hf content increases, the oxyge… Show more
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