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Philosophical Magazine A Volume 50, 1985 - Issue 2
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Original Articles

A calculation of the formation energies of intrinsic defects near grain boundaries in NiO

D. M. Duffy Department of Physics, University of Reading, Whiteknights, Reading, England
&
P. W. Tasker Theoretical Physics Division, AERE Harwell, Oxon, OX11 0RA, England
Pages 143-154 | Received 25 Oct 1983, Accepted 25 Feb 1984, Published online: 04 Oct 2006

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J. Rabier, J. Soullard & M.P. Puls. (1990) Atomistic calculations of point-defect interactions with an edge dislocation in NiO. Philosophical Magazine A 61:1, pages 99-108.
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P.R. Kenway, S.C. Parker & W.C. Mackrodt. (1989) Alkaline Earth Impurity Segregation at the Basal {0001} and Prism {1010} Surfaces of α-Al2O3 . Molecular Simulation 4:1-3, pages 175-185.
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ParE. Chassagneux & G. Thomas Soustelle. (1987) Étude morphologique de la couche formée lors de la corrosion du nickel par V2 O 5 . Philosophical Magazine A 55:4, pages 527-536.
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D.M. Duffy & P.W. Tasker. (1985) A calculation of the interaction between impurity ions and grain boundaries in NiO. Philosophical Magazine A 50:2, pages 155-169.
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Articles from other publishers (47)

Alhad Parashtekar, Laure Bourgeois & Sankara Sarma V. Tatiparti. (2023) Grain boundary segregation of nickel vacancies and space charge zone formation in NiO through interactions among Ni2+, O2−, and Ni3+. Materials Letters 349, pages 134743.
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Prashant Kumar Mishra, Sourabh Kumar, E. G. Rini, Rachit Dobhal, Mahesh Kumar & Somaditya Sen. (2023) Electroluminescence, UV sensing, and pressure-induced conductance of Li+/Al3+ modified NiO: theoretical/experimental insights. Journal of Materials Research 38:9, pages 2550-2565.
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Alhad Parashtekar, Laure Bourgeois & Sankara Sarma V. Tatiparti. (2022) Stoichiometry–grain size-specific capacitance interrelationships in nickel oxide. RSC Advances 12:14, pages 8333-8344.
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Taewoo Kim, Jaekwang Lee, Gwanhee Park & Heesoo Lee. (2021) Synthesis of nonstoichiometric NiO nanocatalysts and growth of bamboo‐like carbon nanotubes. International Journal of Applied Ceramic Technology 18:5, pages 1527-1532.
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Giuliano Gregori, Rotraut Merkle & Joachim Maier. (2017) Ion conduction and redistribution at grain boundaries in oxide systems. Progress in Materials Science 89, pages 252-305.
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James A. Dawson & Isao Tanaka. (2014) Significant Reduction in Hydration Energy for Yttria Stabilized Zirconia Grain Boundaries and the Consequences for Proton Conduction. Langmuir 30:34, pages 10456-10464.
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Jany Thibault, Jean‐Luc Rouviere & Alain Bourret. 2006. Materials Science and Technology. Materials Science and Technology.
Elena Yu. Konysheva, Xiaoxiang Xu & John T. S. Irvine. (2011) On the Existence of A‐Site Deficiency in Perovskites and Its Relation to the Electrochemical Performance. Advanced Materials 24:4, pages 528-532.
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Tadeusz BakJanusz NowotnyNikolaus J. Sucher & Eric Wachsman. (2011) Effect of Crystal Imperfections on Reactivity and Photoreactivity of TiO 2 (Rutile) with Oxygen, Water, and Bacteria . The Journal of Physical Chemistry C 115:32, pages 15711-15738.
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Elena Konysheva & John T. S. Irvine. (2011) In Situ High-Temperature Neutron Diffraction Study of A-Site Deficient Perovskites with Transition Metals on the B-Sublattice and Structure−Conductivity Correlation. Chemistry of Materials 23:7, pages 1841-1850.
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Elena KonyshevaEmmanuelle Suard & John T. S. Irvine. (2009) Effect of Oxygen Non Stoichiometry and Oxidation State of Transition Elements on High-Temperature Phase Transition in A-Site Deficient La 0.95 Ni 0.6 Fe 0.4 O 3−δ Perovskite . Chemistry of Materials 21:21, pages 5307-5318.
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V. Biju. (2007) Ni 2p X-ray photoelectron spectroscopy study of nanostructured nickel oxide. Materials Research Bulletin 42:5, pages 791-796.
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Paul Martin, Stephen C. Parker, Dean C. Sayle & Graeme W. Watson. (2007) Atomistic Modeling of Multilayered Ceria Nanotubes. Nano Letters 7:3, pages 543-546.
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Chang-Ning Huang, Pouyan Shen & Kuang-Yeu Hsieh. (2007) On the surface morphology of solution annealed Co1−xO–MgO—Effects of directional dislocation exposure and Co1−xO condensation. Journal of the European Ceramic Society 27:16, pages 4685-4695.
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K.C. Yang, P. Shen & D. Gan. (2006) Defect microstructures of TiO2 rutile due to Zr4+ dissolution and expulsion. Journal of Solid State Chemistry 179:11, pages 3478-3483.
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C R Stanek, M R Bradford & R W Grimes. (2004) Segregation of Ba 2+ , Sr 2+ , Ce 4+ and Zr 4+ to UO 2 surfaces . Journal of Physics: Condensed Matter 16:27, pages S2699-S2714.
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Duncan J. Harris, Graeme W. Watson & Stephen C. Parker. (2001) Atomistic simulation studies on the effect of pressure on diffusion at the MgO 410/[001] tilt grain boundary. Physical Review B 64:13.
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T.E Karakasidis, D.G Papageorgiou & G.A Evangelakis. (2001) Cation adatom diffusion on the NiO(001) surface by molecular dynamics simulation. Surface Science 486:1-2, pages 46-54.
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Mei-Li Jeng & Pouyan Shen. (2000) Paracrystal Formation from Ni1−xO and CaO upon Interdiffusion. Journal of Solid State Chemistry 152:2, pages 421-427.
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Jany Thibault, Jean‐Luc Rouviere & Alain Bourret. 2000. Handbook of Semiconductor Technology Set. Handbook of Semiconductor Technology Set 377 451 .
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J. Chen & P. Shen. (1998) Defect Clusters and Superstructures of Zr4+Dissolved Ni1−xO. Journal of Solid State Chemistry 140:2, pages 361-370.
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S.R. Wang & P. Shen. (1998) On the Spinel Precipitation in Al-Doped Ni1−xO. Journal of Solid State Chemistry 140:1, pages 38-45.
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Sanjeev AggarwalR. Ramesh. (1998) POINT DEFECT CHEMISTRY OF METAL OXIDE HETEROSTRUCTURES. Annual Review of Materials Science 28:1, pages 463-499.
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A.M. Stoneham & J.H. Harding. (1998) Computer simulation of interfaces: What do we need to know?. Acta Materialia 46:7, pages 2255-2261.
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Rüdiger Dieckmann. (1998) Point defects and transport in non-stoichiometric oxides: Solved and unsolved problems. Journal of Physics and Chemistry of Solids 59:4, pages 507-525.
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D. J. Harris, G. W. Watson & S. C. Parker. (1997) Vacancy migration at the {410}/[001] symmetric tilt grain boundary of MgO: An atomistic simulation study. Physical Review B 56:18, pages 11477-11484.
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Sanjeev Aggarwal, Jörg Töpfer, Tse-Lun Tsai & Rüdiger Dieckmann. (1997) Point defects and transport in binary and ternary, non-stoichiometric oxides. Solid State Ionics 101-103, pages 321-331.
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Paul M. Thibado & Dawn A. Bonnell. (2005) Metal–Oxide Interactions on Copper‐Segregated and Copper‐Deposited TiO 2 Rutile (001) Surfaces . Journal of the American Ceramic Society 80:5, pages 1267-1273.
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Theodoros Karakasidis & Madeleine Meyer. (1997) Grain-boundary diffusion of cation vacancies in nickel oxide:mA molecular-dynamics study. Physical Review B 55:20, pages 13853-13864.
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Y.-M. Chiang, E.B. Lavik & D.A. Blom. (1997) Defect thermodynamics and electrical properties of nanocrystalline oxides: pure and doped CeO2. Nanostructured Materials 9:1-8, pages 633-642.
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Chrysanthe D. Terwllliger & Yet‐Ming Chiang. (2005) Measurements of Excess Enthalpy in Ultrafine‐Grained Titanium Dioxide. Journal of the American Ceramic Society 78:8, pages 2045-2055.
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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.
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