Effects of aluminum diffusion on the adhesive behavior of the Ni(111)/Cr2O3(0001) interface: First principle study
Density functional theory was employed to investigate the structure and properties of Ni/Cr2O3 and Ni/Al2O3/Cr2O3.The O-terminated Ni(1 11)/Cr2O3(0001) interface was firstly found to be the most stable configuration.Based on this construction, the effects of the Al diffusion at the Ni/Cr2O3 interface were further studied.The results of total energies indicate that Al atoms originating from Ni slab prefer to diffuse into Cr2O3 slab through the interface, resulting in the formation of alumina at the Ni/Cr2O3 interface.Due to the presence of Al atoms, there was an amazing increase in the work of adhesion, whereas the Ni/Al2O3/Cr2O3 interface showed the strongest stability.Moreover, this calculated work well agrees with the reported experimental results.
First-principles Oxidation Interface Diffusion Nickel alloy
Liu Hui Li Yuping Zhang Caili Dong Nan Lan Aidong Li HongFei Dong Hongbiao Han Peide
College of Materials Science and Engineering,Taiyuan University of Technology,No.79.Yingze Street,Wa Key Laboratory of Interface Science and Engineering in Advanced Materials,Taiyuan University of Tech
国内会议
苏州
英文
126-132
2014-10-26（万方平台首次上网日期，不代表论文的发表时间）