期刊
COMPUTATIONAL MATERIALS SCIENCE
卷 109, 期 -, 页码 293-299出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.commatsci.2015.07.031
关键词
Fe/Cr2O3 interface; Adhesive behavior; Segregation; First-principles
资金
- National Natural Science Foundation of China [51371123]
- National Natural Science Foundation of Shanxi province [2014011002]
- Research Fund for the Doctoral Program of Higher Education of China [20131402110003]
This study investigated the segregation behavior of alloying additives X (X = Si, Al, V, Ti, Mo, W, Nb, Y) on the Fe(111)/Cr2O3(0001) interface as well as the effects of these additives on the interfacial adhesive strength by using the first-principles method. The results indicated that W, Mo, and Nb atoms were easily segregated at the Fe(111)/Cr2O3(0001) interface, however, the introduction of them would weaken the adhesive strength of the interface through weak-electron effects. Moreover, Y, Al, Si, Ti, and V were difficult to segregate at the Fe(111)/Cr2O3(0001) interface. Comparison of separation energies and interfacial structural properties suggested that introduction of Si and Al improved the adhesive strength of the Fe(111)/Cr2O3(0001) interface through strong interactions between Si/Al and O. Thus, Si and Al improved the adhesion of surface oxide scales and enhanced oxidation resistance. (C) 2015 Elsevier B.V. All rights reserved.
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