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Philosophical Magazine A Volume 48, 1983 - Issue 1
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Original Articles

Computer simulation of 〈01l〉 tilt grain boundaries in nickel oxide

D. M. Duffy Department of Physics, University of Reading, Whiteknights, Reading, Berkshire, England
&
P. W. Tasker Theoretical Physics Division, A. E. R. E. Harwell, Oxfordshire, England
Pages 155-162 | Received 12 Nov 1982, Accepted 03 Feb 1983, Published online: 13 Sep 2006

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D.J. Harris, J.H. Harding & S.C. Parker. (1999) Simulations of surfaces and interfaces in MgO. Radiation Effects and Defects in Solids 151:1-4, pages 299-304.
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D.J. Harris, G.W. Watson & S.C. Parker. (1996) Atomistic simulation of the effect of temperature and pressure on the [001] symmetric tilt grain boundaries of MgO. Philosophical Magazine A 74:2, pages 407-418.
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D.M. Duffy & P.W. Tasker. (1986) A dislocation model for the structure of [001] twist boundaries in ionic oxides. Philosophical Magazine A 53:1, pages 113-122.
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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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D.M. Duffy & P.W. Tasker. (1985) A calculation of the formation energies of intrinsic defects near grain boundaries in NiO. Philosophical Magazine A 50:2, pages 143-154.
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A. P. Sutton. (1984) Grain-boundary structure. International Metals Reviews 29:1, pages 377-404.
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Articles from other publishers (48)

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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Wandong Xing, Yang Zhang, Jizhe Cui, Shiyou Liang, Fanyan Meng, Jing Zhu & Rong Yu. (2021) Atomic structures of twin boundaries in CoO. Physical Chemistry Chemical Physics 23:45, pages 25590-25596.
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T. Yokoi, Y. Kondo, K. Ikawa, A. Nakamura & K. Matsunaga. (2020) Stable and metastable structures and their energetics of asymmetric tilt grain boundaries in MgO: a simulated annealing approach. Journal of Materials Science 56:4, pages 3183-3196.
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Yanan Zhao, Wandong Xing, Xing Xu, Fanyan Meng, Xingqiao Ma & Rong Yu. (2020) Twin Boundary and Fivefold Twins in Nickel Oxide. physica status solidi (b) 258:2, pages 2000377.
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Lei Zhang, Liang Wang, Wenshan Yu, Shengping Shen & Tao Fu. (2019) Structure and shear response of <001> tilt grain boundary in titanium nitride. Ceramics International 45:5, pages 5531-5546.
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Hitoshi Nishimura, Katsuyuki Matsunaga, Tomohiro Saito, Takahisa Yamamoto & Yuichi Ikuhara. (2004) Atomic Structures and Energies of Σ7 Symmetrical Tilt Grain Boundaries in Alumina Bicrystals. Journal of the American Ceramic Society 86:4, pages 574-80.
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Theodoros E Karakasidis. (2002) Vibrational properties of a Σ5()[] NiO grain boundary: a local analysis by molecular dynamics simulation. Surface Science 515:1, pages 1-12.
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Fumiyasu Oba, Shigeto R. Nishitani, Hirohiko Adachi, Isao Tanaka, Masanori Kohyama & Shingo Tanaka. (2001) Ab initio study of symmetric tilt boundaries in ZnO . Physical Review B 63:4.
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Fumiyasu Oba, Hirohiko Adachi & Isao Tanaka. (2011) Energetics and electronic structure of point defects associated with oxygen excess at a tilt boundary of ZnO. Journal of Materials Research 15:10, pages 2167-2175.
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Theodoros E Karakasidis & Madeleine Meyer. (2000) Molecular dynamics simulation of the atomic structure of a NiO tilt grain boundary at high temperature. Modelling and Simulation in Materials Science and Engineering 8:2, pages 117-132.
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J. H. Harding, D. J. Harris & S. C. Parker. (1999) Computer simulation of general grain boundaries in rocksalt oxides. Physical Review B 60:4, pages 2740-2746.
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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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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.
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S. Ramamurthy & C. B. Carter. (1998) The {111}/{100} Interface in Cubic Materials and Related Systems. physica status solidi (a) 166:1, pages 37-55.
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Geoffrey H. Campbell & Wayne E. King. 1998. Ceramic Microstructures. Ceramic Microstructures 161 168 .
Geoffrey H. Campbell. (1996) Sigma5 (210)/[001] Symmetric Tilt Grain Boundary in Yttrium Aluminum Garnet. Journal of the American Ceramic Society 79:11, pages 2883-2891.
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A. Kazimirov, J. Zegenhagen, I. Denk, J. Maier, D.-M. Smilgies & R. Feidenhans'l. (1996) X-ray characterization of a SrTiO3 bicrystal interface. Surface Science 352-354, pages 875-878.
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V. Vitek. 1996. Stability of Materials. Stability of Materials 53 97 .
E. Iguchi & H. Nakatsugawa. (1995) Application of a polarizable point-ion shell model to a two-dimensional periodic structure: The NiO (001) surface. Physical Review B 51:16, pages 10956-10964.
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Philip R. Kenway. (2005) Calculated Structures and Energies of Grain Boundaries in α‐Al 2 O 3 . Journal of the American Ceramic Society 77:2, pages 349-355.
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V. Ravikumar & Vinayak P. Dravid. (1993) Atomic structure of undoped Σ = 5 symmetrical tilt grain boundary in strontium titanate. Ultramicroscopy 52:3-4, pages 557-563.
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V. Ravikumar & Vinayak P. Dravid. (2011) Atomic Structure OF YΣ=5 (130) Symmetrical Tilt Boundary In Strontium Titanate. MRS Proceedings 295.
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Karl L. Merkle. (1991) High-resolution electron microscopy of interfaces in fcc materials. Ultramicroscopy 37:1-4, pages 130-152.
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J. Robertson & J.E. Forrest. (1991) Corrosion of carbon steels in high temperature acid chloride solutions. Corrosion Science 32:5-6, pages 521-540.
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P. J. Lawrence & S. C. Parker. 1989. Computer Modelling of Fluids Polymers and Solids. Computer Modelling of Fluids Polymers and Solids 219 248 .
E A Polman, T Fransen & P J Gellings. (1989) The reactive element effect; ionic processes of grain-boundary segregation and diffusion in chromium oxide scales. Journal of Physics: Condensed Matter 1:28, pages 4497-4510.
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Vinayak P. Dravid, C.E. Lyman, M.R. Notis & A. Revcolevschi. (1989) High resolution transmission electron microscopy of interphase interfaces in NiO-ZrO2(CaO). Ultramicroscopy 29:1-4, pages 60-70.
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C. Barry Carter. 1989. Surfaces and Interfaces of Ceramic Materials. Surfaces and Interfaces of Ceramic Materials 29 55 .
C. R. A. Catlow. 1989. Structure-Property Relationships in Surface-Modified Ceramics. Structure-Property Relationships in Surface-Modified Ceramics 1 25 .
C.B. Carter. (1988) gS = 99 and Σ = 41 Grain boundaries. Acta Metallurgica 36:10, pages 2753-2760.
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P. W. Tasker & W. C. Mackrodt. 1988. Diffusion at Interfaces: Microscopic Concepts. Diffusion at Interfaces: Microscopic Concepts 155 169 .
K. L. Merkle & David J. Smith. (1987) Atomic Structure of Symmetric Tilt Grain Boundaries in NiO. Physical Review Letters 59:25, pages 2887-2890.
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F. Matsushima, H. Fukutomi & E. Iguchi. (1987) Calculations of [001] Tilt Grain Boundaries Energy in TiO<SUB>2</SUB> (Rutile) Using a Polarizable Point Ion Shell Model. Transactions of the Japan Institute of Metals 28:11, pages 869-882.
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D. Wolf. 1988. Condensed Matter Theories. Condensed Matter Theories 75 81 .
H.V. Atkinson & D.M. Duffy. (1986) Calculation of activation energies for defect movement during coincidence boundary migration in nickel oxide using computer simulation techniques. Acta Metallurgica 34:12, pages 2371-2380.
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M. Kohyama, R. Yamamoto & M. Doyama. (1986) Structures and Energies of Symmetrical 〈011〉 Tilt Grain Boundaries in Silicon. physica status solidi (b) 137:1, pages 11-20.
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D M Duffy. (1986) Grain boundaries in ionic crystals. Journal of Physics C: Solid State Physics 19:23, pages 4393-4412.
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A. Atkinson, D. P. Moon, D. W. Smart & R. I. Taylor. (1986) Tracer diffusion studies in NiO bicrystals and polycrystals. Journal of Materials Science 21:5, pages 1747-1757.
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Karl L. Merkle. (2011) Hrem of Grain Boundaries in Oxides. MRS Proceedings 82.
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A. A. Moosa, S. J. Rothman & L. J. Nowicki. (1985) Effect of yttrium additions to nickel on the volume and grain boundary diffusion of Ni in the scale formed on the alloy. Oxidation of Metals 24:3-4, pages 115-132.
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D.M. Duffy & P.W. Tasker. (1985) Computer simulation of grain boundaries in ionic crystals. Physica B+C 131:1-3, pages 46-52.
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C R M Grovenor. (1985) Grain boundaries in semiconductors. Journal of Physics C: Solid State Physics 18:21, pages 4079-4119.
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Howard T. Sawhill & Linn W. Hobbs. (2011) Characterization of the Ni/NiO, Interface Region in Oxidized High Purity Nickel by Transmission Electron Microscopy. MRS Proceedings 48.
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Guy Dhalenne, Alexandre Revcolevschi & Claude Monty. 1985. Transport in Nonstoichiometric Compounds. Transport in Nonstoichiometric Compounds 371 383 .
D. M. Duffy & P. W. Tasker. (1984) Space-charge regions around dipolar grain boundaries. Journal of Applied Physics 56:4, pages 971-977.
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D. Wolf. (2011) On the Selection Rules for the Identification of “Special” Interfaces. MRS Proceedings 40.
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M. Rühle, E. Bischoff & O. David. (1984) Structure of grain boundaries in ceramics. Ultramicroscopy 14:1-2, pages 37-46.
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A.E. Hughes, A. Atkinson & A.T. Chadwick. (2011) Short-Circuit Diffusion Processes in Oxidation Films. MRS Proceedings 24.
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