Journal
MATERIALS RESEARCH BULLETIN
Volume 107, Issue -, Pages 484-491Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.materresbull.2018.08.024
Keywords
Transition metal silicides; Alloying; Oxygen adsorption; Oxidation resistance; First-principles calculation
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Funding
- National Natural Science Foundation of China [51564025]
- State Key Laboratory of Advanced Technology for Comprehensive Utilization of Platinum Metals [SKL-SPM-201816]
- important Project of Nature Science Foundation of Yunnan [2017FA029]
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The oxidation resistance plays an important role in high-temperature ceramics. Although transition metal sili-cides exhibit the better oxidation behavior, the improvement of oxidation resistance is still a great challenge for their applications. Here, we apply first-principles calculations to investigate the oxidation mechanism and the influence of alloying elements (Cr and Al) on the oxidation resistance of Nb3Si(111) surface. The calculated results show that the O atom is adsorbed on the Nb-Si-bridge site because of the charge interaction between O-2p state, Si-3p state and Nb-4d state. We further find that Cr-doping is more thermodynamically stable than that of Al-doping. In particular, the capacity of oxidation resistance follows the order of Cr > Al > Si. Finally, we conclude that Cr-doping can effectively improve the oxidation resistance of Nb3Si(111) surface. The calculated electronic structure shows that Cr d-orbital plays a crucial role in oxidation resistance.
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