Advanced search
Publication Cover
Philosophical Magazine A Volume 67, 1993 - Issue 4
Journal homepage
63
Views
83
CrossRef citations to date
0
Altmetric
Original Articles

Atomistic modelling of metal-oxide interfaces with image interactions

D. M. Duffy AEA Industrial Technology, Harwell Laboratory, Oxfordshire, OX11 0RA, England
,
J. H. Harding AEA Industrial Technology, Harwell Laboratory, Oxfordshire, OX11 0RA, England
&
A. M. Stoneham AEA Industrial Technology, Harwell Laboratory, Oxfordshire, OX11 0RA, England
Pages 865-882 | Received 13 Aug 1992, Accepted 21 Sep 1992, Published online: 13 Sep 2006

Citations (83)

Keep up to date with the latest research on this topic with citation updates for this article.

Subscribe to citation updates

Read on this site (9)

S. Tanaka, R. Yang & M. Kohyama. (2006) First-principles study of the adhesive and mechanical properties of the O-terminated α-Al2O3(0001)/Cu(111) interfaces. Philosophical Magazine 86:32, pages 5123-5135.
Read now
R. Yang , S. Tanaka & M. Kohyama . (2005) First-principles study on the tensile strength and fracture of the Al-terminated stoichiometric α-Al2O3(0001)/Cu(111) interface. Philosophical Magazine 85:25, pages 2961-2976.
Read now
R. Yang, S. Tanaka & M. Kohyama . (2004) Chemical bonding at the Al-terminated stoichiometric α-Al2O3(0001)/Cu(111) interface. Philosophical Magazine Letters 84:7, pages 425-434.
Read now
Hideo Koguchi. (2003) Surface deformation induced by a variation in surface stresses in anisotropic half-regions. Philosophical Magazine 83:10, pages 1205-1226.
Read now
R. Schweinfest, S. Köstlmeier, F. Ernst, C. Elsäser, T. Wagner & M.W. Finnis. (2001) Atomistic and electronic structure of Al/MgAl2O4 and Ag/MgAl2O4 interfaces. Philosophical Magazine A 81:4, pages 927-955.
Read now
H.B. Groen, B.J. Kooi, W.P. Vellinga & J. Th. M. De Hosson. (1999) High-resolution transmission electron microscopy imaging of misfit-dislocation networks at Cu-MgO and Cu-MnO interfaces. Philosophical Magazine A 79:9, pages 2083-2101.
Read now
S.C. Parker, P.M. Oliver, N.H. De Leeuw, J.O. Titiloye & G.W. Watson. (1997) Atomistic simulation of mineral surfaces: Studies of surface stability and growth. Phase Transitions 61:1-4, pages 83-107.
Read now
Fabrice Didier & Jacques Jupille. (1996) Simple Views on Metal/Oxide Interfaces: Contributions of the Long-Range Interactions to the Adhesion Energy. The Journal of Adhesion 58:3-4, pages 253-261.
Read now
A. M. Stoneham. (1994) Interfacial modelling. Materials at High Temperatures 12:2-3, pages 183-187.
Read now

Articles from other publishers (74)

X.Q. Fu, L.H. Liang & Y.G. Wei. (2019) Modeling of atomistic scale shear failure of Ag/MgO interface with misfit dislocation network. Computational Materials Science 170, pages 109151.
Crossref
X.Q. Fu, L.H. Liang & Y.G. Wei. (2018) Atomistic simulation study on the shear behavior of Ag/MgO interface. Computational Materials Science 155, pages 116-128.
Crossref
Gennadi Bersuker, Keith McKenna & Alexander Shluger. 2011. Oxide Ultrathin Films. Oxide Ultrathin Films 101 118 .
Ilker Demiroglu, Daniele Stradi, Francesc Illas & Stefan T Bromley. (2011) A theoretical study of a ZnO graphene analogue: adsorption on Ag(111) and hydrogen transport. Journal of Physics: Condensed Matter 23:33, pages 334215.
Crossref
Y. Long & N.X. Chen. (2008) Atomistic simulation of misfit dislocation in metal/oxide interfaces. Computational Materials Science 42:3, pages 426-433.
Crossref
Qiang Fu & Thomas Wagner. (2007) Interaction of nanostructured metal overlayers with oxide surfaces. Surface Science Reports 62:11, pages 431-498.
Crossref
S. Gemming, R. Luschtinetz, I. Chaplygin, G. Seifert, C. Loppacher, L. M. Eng, T. Kunze & C. Olbrich. (2007) Polymorphism in ferroic functional elements. The European Physical Journal Special Topics 149:1, pages 145-171.
Crossref
Siqi Shi, Shingo Tanaka & Masanori Kohyama. (2007) First‐Principles Investigation of the Atomic and Electronic Structures of α‐Al 2 O 3 (0001)/Ni(111) Interfaces . Journal of the American Ceramic Society 90:8, pages 2429-2440.
Crossref
Y Long & N X Chen. (2007) Pair potential approach for metal / Al 2 O 3 interface . Journal of Physics: Condensed Matter 19:19, pages 196216.
Crossref
D. Chen, X. L. Ma & Y. M. Wang. (2007) First-principles study of the interfacial structures of . Physical Review B 75:12.
Crossref
Sibylle Gemming & Michael Schreiber. 2007. Materials for Tomorrow. Materials for Tomorrow 91 122 .
Y. Yu, J. Mark, F. Ernst, T. Wagner & R. Raj. (2006) Diffusion reactions at Al–MgAl2O4 interfaces—and the effect of applied electric fields. Journal of Materials Science 41:23, pages 7785-7797.
Crossref
Siqi Shi, Shingo Tanaka & Masanori Kohyama. (2006) First-principles study on the adhesion nature of the α-Al 2 O 3 (0001)/Ni(111) interface . Modelling and Simulation in Materials Science and Engineering 14:5, pages S21-S28.
Crossref
Rachid Belkada, Yoshiyuki Shirakawa, Masanori Kohyama, Shingo Tanaka & Jusuke Hidaka. (2006) First-Principles Study of Molecule/Al Interfaces. MATERIALS TRANSACTIONS 47:11, pages 2701-2705.
Crossref
Sibylle Gemming, Andrey Enyashin & Michael Schreiber. 2006. Parallel Algorithms and Cluster Computing. Parallel Algorithms and Cluster Computing 235 254 .
Y Long, N X Chen & W Q Zhang. (2005) Pair potentials for a metal–ceramic interface by inversion of adhesive energy. Journal of Physics: Condensed Matter 17:12, pages 2045-2058.
Crossref
C. R. A. Catlow. 2005. Handbook of Materials Modeling. Handbook of Materials Modeling 547 564 .
C. R. A. Catlow. 2005. Handbook of Materials Modeling. Handbook of Materials Modeling 547 564 .
Xiaoping Han, Yue Zhang & Huibin Xu. (2004) First-principles pair potentials across the metal-ceramic interface. Journal of Computational Chemistry 25:7, pages 968-973.
Crossref
Shingo TanakaRui YangMasanori KohyamaTakeo Sasaki, Katsuyuki Matsunaga & Yuichi Ikuhara. (2004) First-Principles Characterization of Atomic Structure of Al<SUB>2</SUB>O<SUB>3</SUB>(0001)/Cu Nano-Hetero Interface. MATERIALS TRANSACTIONS 45:7, pages 1973-1977.
Crossref
Susan B Sinnott & Elizabeth C Dickey. (2003) Ceramic/metal interface structures and their relationship to atomic- and meso-scale properties. Materials Science and Engineering: R: Reports 43:1-2, pages 1-59.
Crossref
S. Altieri, L. H. Tjeng, F. C. Voogt, T. Hibma, O. Rogojanu & G. A. Sawatzky. (2002) Charge fluctuations and image potential at oxide-metal interfaces. Physical Review B 66:15.
Crossref
W. Vervisch, C. Mottet & J. Goniakowski. (2002) Theoretical study of the atomic structure of Pd nanoclusters deposited on a MgO(100) surface. Physical Review B 65:24.
Crossref
C. Giovanardi, A. di Bona, T.S. Moia, S. Valeri, C. Pisani, M. Sgroi & M. Busso. (2002) Experimental and theoretical study of the MgO/Ag() interface. Surface Science 505, pages L209-L214.
Crossref
R Benedek, D N Seidman & C Woodward. (2002) The effect of misfit on heterophase interface energies. Journal of Physics: Condensed Matter 14:11, pages 2877-2900.
Crossref
Donald J. Siegel, Louis G. Hector & James B. Adams. (2002) Adhesion, atomic structure, and bonding at the interface: A first principles study . Physical Review B 65:8.
Crossref
David Fuks, Simon Dorfman, Yuri F. Zhukovskii, Eugene A. Kotomin & A. Marshall Stoneham. (2002) Theory of the growth mode for a thin metallic film on an insulating substrate. Surface Science 499:1, pages 24-40.
Crossref
S Altieri, L.H Tjeng & G.A Sawatzky. (2001) Ultrathin oxide films on metals: new physics and new chemistry?. Thin Solid Films 400:1-2, pages 9-15.
Crossref
M. Sgroi, C. Pisani & M. Busso. (2001) Ab initio density functional simulation of structural and electronic properties of MgO ultra-thin adlayers on the (001) Ag surface. Thin Solid Films 400:1-2, pages 64-70.
Crossref
Jeff Th. M. De Hosson & Bart J. Kooi. (2001) Metal/ceramic interfaces: a microscopic analysis. Surface and Interface Analysis 31:7, pages 637-658.
Crossref
S. V. Dudiy & B. I. Lundqvist. (2001) First-principles density-functional study of metal-carbonitride interface adhesion: Co/TiC(001) and Co/TiN(001). Physical Review B 64:4.
Crossref
Jeff Th. M. De Hosson & Bart J. Kooi. 2001. Handbook of Surfaces and Interfaces of Materials. Handbook of Surfaces and Interfaces of Materials 1 113 .
B.J Kooi & J.Th.M De Hosson. (2000) Influence of misfit and interfacial binding energy on the shape of the oxide precipitates in metals. Acta Materialia 48:14, pages 3687-3699.
Crossref
S. Altieri, L. H. Tjeng & G. A. Sawatzky. (2000) Electronic structure and chemical reactivity of oxide-metal interfaces: MgO(100)/Ag(100). Physical Review B 61:24, pages 16948-16955.
Crossref
L N Kantorovich, A I Livshits & M Stoneham. (2000) Electrostatic energy calculation for the interpretation of scanning probe microscopy experiments. Journal of Physics: Condensed Matter 12:6, pages 795-814.
Crossref
Yu F Zhukovskii, E A Kotomin, P W M Jacobs, A M Stoneham & J H Harding. (2000) Modelling of silver adhesion on MgO(100) surface with defects. Journal of Physics: Condensed Matter 12:1, pages 55-66.
Crossref
S. Tanaka & M. Kohyama. (2000) Ab initio calculations of 3C-SiC[111]/Ti polar interfaces. Ab initio calculations of 3C-SiC[111]/Ti polar interfaces.
M. Kohyama & J. Hoekstra. (2000) Ab initio calculations of the β-SiC(001)/Ti interface . Physical Review B 61:4, pages 2672-2679.
Crossref
L.N. Kantorovich, A.S. Foster, A.L. Shluger & A.M. Stoneham. (2000) Role of image forces in non-contact scanning force microscope images of ionic surfaces. Surface Science 445:2-3, pages 283-299.
Crossref
A Levay, G Möbus, V Vitek, M Rühle & G Tichy. (1999) Structure of misfit dislocations in niobium–sapphire interfaces and strength of interfacial bonding: an atomistic study. Acta Materialia 47:15-16, pages 4143-4152.
Crossref
Yu.F. Zhukovskii, E.A. Kotomin, P.W.M. Jacobs, A.M. Stoneham & J.H. Harding. (1999) Comparative theoretical study of the Ag–MgO (100) and (110) interfaces. Surface Science 441:2-3, pages 373-383.
Crossref
J. B. J. W. Hegeman, B. J. Kooi, H. B. Groen & J. Th. M. De Hosson. (1999) Analyses of small facets imaged with scanning-probe microscopy. Journal of Applied Physics 86:7, pages 3661-3669.
Crossref
Yugui Yao & Ying Zhang. (1999) Ab initio pair potentials at metal-ceramic interfaces. Physics Letters A 256:5-6, pages 391-398.
Crossref
J. A. Purton, D. M. Bird, S. C. Parker & D. W. Bullett. (1999) Comparison of atomistic simulations and pseudopotential calculations of the MgO{100}/Ag{100} and MgO{110}/Ag{110} interfaces. The Journal of Chemical Physics 110:16, pages 8090-8097.
Crossref
S. Altieri, L. H. Tjeng, F. C. Voogt, T. Hibma & G. A. Sawatzky. (1999) Reduction of Coulomb and charge-transfer energies in oxide films on metals. Physical Review B 59:4, pages R2517-R2520.
Crossref
Jacek Goniakowski. (1998) Adsorption of palladium on the MgO(100) surface: Dependence on the metal coverage. Physical Review B 58:3, pages 1189-1192.
Crossref
A.M. Stoneham & J.H. Harding. (1998) Computer simulation of interfaces: What do we need to know?. Acta Materialia 46:7, pages 2255-2261.
Crossref
J. H. Harding, A. M. Stoneham & J. A. Venables. (1998) Predicting nucleation and growth processes: Atomistic modeling of metal atoms on ionic substrates. Physical Review B 57:11, pages 6715-6719.
Crossref
S. Köstlmeier, C. Elsässer, B. Meyer & M. W. Finnis. (1998) A Density Functional Study of Interactions at the Metal–Ceramic Interfaces Al/MgAl2O4 and Ag/MgAl2O4. physica status solidi (a) 166:1, pages 417-428.
Crossref
Jacek Goniakowski. (1998) Electronic structure of MgO-supported palladium films: Influence of the adsorption site. Physical Review B 57:3, pages 1935-1941.
Crossref
Claude R. Henry. (1998) Surface studies of supported model catalysts. Surface Science Reports 31:7-8, pages 231-325.
Crossref
R Hesper, L. H Tjeng & G. A Sawatzky. (1997) Strongly reduced band gap in a correlated insulator in close proximity to a metal. Europhysics Letters (EPL) 40:2, pages 177-182.
Crossref
J Purton, S C Parker & D W Bullett. (1997) Computer modelling of metal - oxide interfaces. Journal of Physics: Condensed Matter 9:27, pages 5709-5717.
Crossref
W.P. Vellinga, J.Th.M. De Hosson & V. Vitek. (1997) Misfit dislocations: An atomistic and elastic continuum approach. Acta Materialia 45:4, pages 1525-1534.
Crossref
W.D. Wilson, C.L. Bisson & C.M. Schaldach. (1997) Polarization-Induced Atomic Reconfigurations of Glycine on a Metal Surface. Journal of Colloid and Interface Science 187:1, pages 201-212.
Crossref
J. H. Harding, D. J. Harris & S. C. Parker. (2011) Computer Simulation of Interfaces in Ceramics. MRS Proceedings 492.
Crossref
John A. Venables. 1997. Growth and Properties of Ultrathin Epitaxial Layers. Growth and Properties of Ultrathin Epitaxial Layers 1 45 .
J.H. Harding. 1997. Computer Modeling in Inorganic Crystallography. Computer Modeling in Inorganic Crystallography 185 199 .
E Heifets, E A Kotomin & R Orlando. (1996) Hartree - Fock simulation of the Ag/MgO interface structure. Journal of Physics: Condensed Matter 8:36, pages 6577-6584.
Crossref
R. Benedek, M. Minkoff & L. H. Yang. (1996) Adhesive energy and charge transfer for MgO/Cu heterophase interfaces. Physical Review B 54:11, pages 7697-7700.
Crossref
M W Finnis. (1996) The theory of metal - ceramic interfaces. Journal of Physics: Condensed Matter 8:32, pages 5811-5836.
Crossref
D.M. Duffy, J.H. Harding & A.M. Stoneham. (1996) A calculation of the structure and energy of theNb/Al 2 O 3 interface. Acta Materialia 44:8, pages 3293-3298.
Crossref
Marshall Stoneham, John Harding & Tony Harker. (2013) The Shell Model and Interatomic Potentials for Ceramics. MRS Bulletin 21:2, pages 29-35.
Crossref
J. Cazaux. (1996) The electric image effects at dielectric surfaces. IEEE Transactions on Dielectrics and Electrical Insulation 3:1, pages 75-79.
Crossref
A. M. Flank, R. Delaunay, P. Lagarde, M. Pompa & J. Jupille. (1996) Epitaxial silver layer at the MgO(100) surface. Physical Review B 53:4, pages R1737-R1739.
Crossref
J. Th. M. De Hosson, W. P. Vellingal, X. B. Zhou & V. Vitek. 1996. Stability of Materials. Stability of Materials 581 614 .
M. D. Towler, N. M. Harrison & M. I. McCarthy. (1995) Ab initio study of the surface and interfacial properties of a layered MgO/NiO film . Physical Review B 52:7, pages 5375-5384.
Crossref
W. P. Vellinga & J. Th. M. De Hosson. (1995) Misfit dislocations at metal-ceramic interfaces. Physica Status Solidi (a) 149:1, pages 95-103.
Crossref
D.M. Duffy, J.H. Harding & A.M. Stoneham. (1995) A simulation of the NiO/Ag interface with point defects. Acta Metallurgica et Materialia 43:4, pages 1559-1568.
Crossref
F. Ernst. (1995) Metal-oxide interfaces. Materials Science and Engineering: R: Reports 14:3, pages 97-156.
Crossref
Marta M.D. Ramos, A.M. Stoneham & A.P. Sutton. (1994) Electronic processes at interfaces involving conducting polymers. Synthetic Metals 67:1-3, pages 137-140.
Crossref
D. M. Duffy, J. H. Harding & A. M. Stoneham. (1994) The energies of point defects near metal/oxide interfaces. Journal of Applied Physics 76:5, pages 2791-2798.
Crossref
A.M. Stoneham. (1994) Radiation effects in insulators. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms 91:1-4, pages 1-11.
Crossref
W.P. Vellinga, M. Verwerft, J.Th.M. De Hosson & Tj. Hibma. (2011) Hrem Investigation of Ai-MgO Interface. MRS Proceedings 319.
Crossref

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Order Reprints Request Corporate Permissions

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

Request Academic Permissions

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.

Related research

People also read lists articles that other readers of this article have read.

Recommended articles lists articles that we recommend and is powered by our AI driven recommendation engine.

Cited by lists all citing articles based on Crossref citations.
Articles with the Crossref icon will open in a new tab.