Energetics and diffusion of hydrogen in hydrogen permeation barrier of α-Al2O3/FeAl with two different interfaces
作者： Guikai Zhang , Xiaolin Wang , Feilong Yang , Yan Shi , Jiangfeng Song
DOI: 10.1016/J.IJHYDENE.2013.03.136
关键词:
摘要: Abstract To provide insights into the interface structure of hydrogen permeation barrier α-Al 2 O 3 /FeAl and its effect on stability diffusion isotopes, thermodynamics kinetics H in (001)/FeAl (111) slab with Al/O Al/Fe/O interfaces have been studied by density functional theory. Hexagonal alumina layers above FeAl plane region are predicted. The interfacial binding involves cation–anion metal–metal interactions. H-surface interaction resembles that pure (001) slab, interstitials part significantly less stable than bulk whereas slightly more stable. both slabs must overcome a larger about 1.66–2.02 eV at surface-to-subsurface step, as case. For path, migration atom can occur readily compared to interface. Thus Al, Fe mix-oxide is predicted be much effective protection against underlying steel.
elsevier.com
sci-hub.se 参考文章(44)
T. V. Perevalov, A. V. Shaposhnikov, V. A. Gritsenko, H. Wong, J. H. Han, C. W. Kim, Electronic structure of α-Al 2 O 3 : Ab initio simulations and comparison with experiment Jetp Letters. ,vol. 85, pp. 165- 168 ,(2007) , 10.1134/S0021364007030071
R.A. Causey, R.A. Karnesky, C. San Marchi, Tritium Barriers and Tritium Diffusion in Fusion Reactors Comprehensive Nuclear Materials. ,vol. 4, pp. 511- 549 ,(2012) , 10.1016/B978-0-08-056033-5.00116-6
F. Lallet, N. Olivi-Tran, Laurent J. Lewis, Interface energies of (100) YSZ and (111) YSZ epitaxial islands on (0001) α-Al 2 O 3 substrates from first principles Physical Review B. ,vol. 79, pp. 035413- ,(2009) , 10.1103/PHYSREVB.79.035413
Xiao-Gang Wang, Anne Chaka, Matthias Scheffler, Effect of the environment on alpha-Al_2O_3 (0001) surface structures Physical Review Letters. ,vol. 84, pp. 3650- 3653 ,(2000) , 10.1103/PHYSREVLETT.84.3650
Jian Gong Hu, Yi Sheng Zhang, Li Chao Jia, Bin Zhu, Hong Guang Yang, Qin Zhan, Hydrogen Atom Adsorption on α-Al2O3(0001) Surface from First Principles Advanced Materials Research. pp. 2261- 2265 ,(2011) , 10.4028/WWW.SCIENTIFIC.NET/AMR.399-401.2261
A. B. Belonoshko, A. Rosengren, Q. Dong, G. Hultquist, C. Leygraf, First-principles study of hydrogen diffusion in α − Al 2 O 3 and liquid alumina Physical Review B. ,vol. 69, pp. 024302- ,(2004) , 10.1103/PHYSREVB.69.024302
E. Wallin, J. M. Andersson, E. P. Münger, V. Chirita, U. Helmersson, Ab initio studies of Al, O, and O2 adsorption on α-Al2O3 (0001) surfaces Physical Review B. ,vol. 74, pp. 125409-1- 125409-9 ,(2006) , 10.1103/PHYSREVB.74.125409
Guikai Zhang, Xiaolin Wang, Yifu Xiong, Yan Shi, Jiangfeng Song, Deli Luo, Mechanism for adsorption, dissociation and diffusion of hydrogen in hydrogen permeation barrier of α-Al2O3: A density functional theory study International Journal of Hydrogen Energy. ,vol. 38, pp. 1157- 1165 ,(2013) , 10.1016/J.IJHYDENE.2012.10.108
B. Delley, From molecules to solids with the DMol3 approach Journal of Chemical Physics. ,vol. 113, pp. 7756- 7764 ,(2000) , 10.1063/1.1316015
Donald J. Siegel, Louis G. Hector, James B. Adams, Adhesion, atomic structure, and bonding at the Al(111)/α-Al 2 O 3 (0001) interface: A first principles study Physical Review B. ,vol. 65, pp. 085415- ,(2002) , 10.1103/PHYSREVB.65.085415