A calculation of the structure and energy of the Nb/Al2O3 interface
作者： D.M. Duffy , J.H. Harding , A.M. Stoneham
DOI: 10.1016/1359-6454(95)00424-6
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摘要: We have modelled the (111)(Nb)/(0001)(s)Nb/Al2O3 interface using an atomistic, static lattice simulation technique. The interaction between metal and oxide combines short range atoms ions, Coulomb ions induced image charge of metal, energy required to immerse ionic cores in jellium. Al3+ ion Nb atom was found be repulsive, but O2-/Nb attractive at separations greater than 0.23 nm. As a result lowest terminate on oxygen plane Al2O3; crystal, with placed over vacant sites Al lattice. interfacial this calculated -3.6 J/m(2). previous work results agree well LDF calculations. structure is also good agreement interpretation HREM images films grown (0001) face Al2O3 Molecular Beam Epitaxy. Copyright (C) 1996 Acta Metallurgica Inc.
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sci-hub.se 参考文章(12)
P. W. Tasker, The surface energies, surface tensions and surface structure of the alkali halide crystals Philosophical Magazine. ,vol. 39, pp. 119- 136 ,(1979) , 10.1080/01418617908236887
M. Kohyama, S. Kose, M. Kinoshita, R. Yamamoto, Electronic structure calculations of transition metal-alumina interfaces Journal of Physics and Chemistry of Solids. ,vol. 53, pp. 345- 354 ,(1992) , 10.1016/0022-3697(92)90167-C
John R. Smith, Self-consistent many-electron theory of electron work functions and surface potential characteristics for selected metals. Physical Review. ,vol. 181, pp. 522- 529 ,(1969) , 10.1103/PHYSREV.181.522
Relativistic AB Initio calculations of interaction energies: formulation and application to ionic solids Philosophical transactions - Royal Society. Mathematical, physical and engineering sciences. ,vol. 320, pp. 71- 105 ,(1986) , 10.1098/RSTA.1986.0105
D. M. Duffy, J. H. Harding, A. M. Stoneham, Atomistic modelling of metal-oxide interfaces with image interactions Philosophical Magazine. ,vol. 67, pp. 865- 882 ,(1993) , 10.1080/01418619308213964
D. Knauss, W. Mader, Chemical composition and lattice relaxations at diffusion-bonded Nb/Al2O3 interfaces Ultramicroscopy. ,vol. 37, pp. 247- 262 ,(1991) , 10.1016/0304-3991(91)90023-Y
D. M. Duffy, J. H. Harding, A. M. Stoneham, THE ENERGIES OF POINT-DEFECTS NEAR METAL-OXIDE INTERFACES Journal of Applied Physics. ,vol. 76, pp. 2791- 2798 ,(1994) , 10.1063/1.357544
J. Mayer, G. Gutekunst, G. Mo¨bus, J. Dura, C.P. Flynn, M. Ru¨hle, Structure and defects of MBE grown NbAl2O3 interfaces Acta Metallurgica Et Materialia. ,vol. 40, ,(1992) , 10.1016/0956-7151(92)90280-R
C.P. Wood, N.C. Pyper, Electron gas predictions of interatomic potentials tested by ab initio calculations Molecular Physics. ,vol. 43, pp. 1371- 1383 ,(1981) , 10.1080/00268978100102131
D.M. Duffy, J.H. Harding, A.M. Stoneham, A simulation of the NiO/Ag interface with point defects Acta Metallurgica Et Materialia. ,vol. 43, pp. 1559- 1568 ,(1995) , 10.1016/0956-7151(94)00349-M