Affiliation:
1. Shenyang Normal University
Abstract
The first-principles method based on density function theory (DFT) is carried out to assess the effect of reactive elements (Hf and Y) on the interfacial adhesion. Our calculations predict that RE prefers to segregate on Al2O3(0001)/Fe (110) interface region, meanwhile the segregation of S to the interface is suppressed, which may be beneficial to improve the interface adhesion of the Al2O3(0001)/ Fe (110) interface. The strong p-d covalent coupling formed between O and Fe atoms across Al2O3(0001)/Fe (110) interfaces. Hf and Y form stronger chemical bonds with O atoms across Al2O3(0001)/Fe (110) interface than Fe. The formation of strong covalent RE-O bonds across the interface attributes to the increase of the interface adhesion. The population analysis can quantify the covalent bond strengths. The bond population values of Hf-O, Y-O bonds are larger than that of Fe-O bond, which hints at the mechanism by which RE strengthen the Al2O3(0001)/Fe (110) interface, and as a result, the oxidation resistance of FeCrAl alloys are improved.
Publisher
Trans Tech Publications, Ltd.
Reference14 articles.
1. P. Tomaszewicz and G. R. Wallwork: Oxid. Met., Vol. 20(1983), p.75.
2. V. K. Tolpygo and D. R. Clarke: Acta Mater, Vol. 46(1998), p.5167.
3. S. E. Sadique, A. H. Mollah, M. S. Islam, M. M. Ali and M. H. Megat: Oxid. Met., Vol. 54(2000), p.385.
4. Y. Jiang: Chin. J. Nonferrous. Met., Vol. 21(2011), p.1463.
5. P. Y. Hou and J. Stringer: Oxid. Met., Vol. 38(1992), p.323.
Cited by
3 articles.
订阅此论文施引文献
订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献