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Original Articles

Atomistic simulation of the effect of temperature and pressure on the [001] symmetric tilt grain boundaries of MgO

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Pages 407-418 | Received 04 Dec 1995, Accepted 15 Jan 1996, Published online: 27 Sep 2006

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M. F. Chisholm & S. J. Pennycook. (2006) Direct imaging of dislocation core structures by Z-contrast STEM. Philosophical Magazine 86:29-31, pages 4699-4725.
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G.W. Watson, E.T. Kelsey & S.C. Parker. (1999) Atomistic simulation of screw dislocations in rock salt structured materials. Philosophical Magazine A 79:3, pages 527-536.
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Articles from other publishers (27)

M. Matsuura, T. Yokoi, Y. Ogura & K. Matsunaga. (2023) Anharmonicity in grain boundary energy for Al: Thermodynamic integration with artificial-neural-network potential. Scripta Materialia 236, pages 115685.
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Pierre Hirel, Philippe Carrez & Patrick Cordier. (2022) Why do compact grain boundary complexions prevail in rock-salt materials?. Acta Materialia 240, pages 118297.
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T. Yokoi, K. Ikawa, A. Nakamura & K. Matsunaga. (2021) An origin of excess vibrational entropies at grain boundaries in Al, Si and MgO: a first-principles analysis with lattice dynamics. Physical Chemistry Chemical Physics 23:16, pages 10118-10129.
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T. Yokoi, Y. Arakawa, K. Ikawa, A. Nakamura & K. Matsunaga. (2020) Dependence of excess vibrational entropies on grain boundary structures in MgO: A first-principles lattice dynamics. Physical Review Materials 4:2.
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J. van Driel, G. Schusteritsch, J. P. Brodholt, D. P. Dobson & C. J. Pickard. (2020) The discontinuous effect of pressure on twin boundary strength in MgO. Physics and Chemistry of Minerals 47:2.
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Pierre Hirel, Gabriel Franck Bouobda Moladje, Philippe Carrez & Patrick Cordier. (2018) Systematic theoretical study of [001] symmetric tilt grain boundaries in MgO from 0 to 120 GPa. Physics and Chemistry of Minerals 46:1, pages 37-49.
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Kedarnath Kolluri, Enrique Martinez Saez & Blas Pedro Uberuaga. (2018) Structure and Mobility of Dissociated Vacancies at Twist Grain Boundaries and Screw Dislocations in Ionic Rocksalt Compounds. Chemistry of Materials 30:6, pages 1980-1988.
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Kazutoshi Inoue, Mitsuhiro Saito, Chunlin Chen, Motoko Kotani & Yuichi Ikuhara. (2016) Mathematical analysis and STEM observations of arrangement of structural units in 〈001〉 symmetrical tilt grain boundaries. Microscopy 65:6, pages 479-487.
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Xiao-Yu Sun, Vincent Taupin, Patrick Cordier, Claude Fressengeas & Bijaya B. Karki. (2016) Influence of pressure on dislocation, disclination, and generalized-disclination structures of a {310}/[001] tilt grain boundary in MgO. Journal of Materials Research 31:20, pages 3108-3114.
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Zhongchang Wang, Mitsuhiro Saito, Keith P. McKenna, Lin Gu, Susumu Tsukimoto, Alexander L. Shluger & Yuichi Ikuhara. (2011) Atom-resolved imaging of ordered defect superstructures at individual grain boundaries. Nature 479:7373, pages 380-383.
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D. Mkhonto & Nora H. de Leeuw. (2007) The effect of surface silanol groups on the deposition of apatite onto silica surfaces: a computer simulation study. Journal of Materials Science: Materials in Medicine 19:1, pages 203-216.
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Nora H. de Leeuw & Donald Mkhonto. (2005) The effect of the nature of silica substrate surfaces on the adhesion of apatite thin films. Journal of Materials Chemistry 15:32, pages 3272.
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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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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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Dean C. Sayle & Graeme W. Watson. (2001) The Atomistic Structures of MgO/SrTiO 3 (001) and BaO/SrTiO 3 (001) Using Simulated Amorphization and Recrystallization . The Journal of Physical Chemistry B 105:23, pages 5506-5514.
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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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G W Watson, A Wall & S C Parker. (2000) Atomistic simulation of the effect of temperature and pressure on point defect formation in MgSiO 3 perovskite and the stability of CaSiO 3 perovskite . Journal of Physics: Condensed Matter 12:39, pages 8427-8438.
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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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S.J. Pennycook, M.F. Chisholm, Y. Yan, G. Duscher & S.T. Pantelides. (1999) A combined experimental and theoretical approach to grain boundary structure and segregation. Physica B: Condensed Matter 273-274, pages 453-457.
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S.J. Pennycook, E.C. Dickey, P.D. Nellist, M.F. Chisholm, Y. Yan & S.T. Pantelides. (1999) A Combined Experimental and Theoretical Approach to Atomic Structure and Segregation at Ceramic Interfaces. Journal of the European Ceramic Society 19:13-14, pages 2211-2216.
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Nigel D. Browning, James P. Buban, Habib O. Moltaji & Gerd Duscher. (2004) Investigating the Structure‐Property Relationships at Grain Boundaries in MgO Using Bond‐Valence Pair Potentials and Multiple Scattering Analysis. Journal of the American Ceramic Society 82:2, pages 366-372.
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S. J. Pennycook & P. D. Nellist. 1999. Impact of Electron and Scanning Probe Microscopy on Materials Research. Impact of Electron and Scanning Probe Microscopy on Materials Research 161 207 .
Y. Yan, M. F. Chisholm, G. Duscher, A. Maiti, S. J. Pennycook & S. T. Pantelides. (1998) Impurity-Induced Structural Transformation of a MgO Grain Boundary. Physical Review Letters 81:17, pages 3675-3678.
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G. Duscher, G. Duscher, N. D. Browning & S. J. Pennycook. (1998) Atomic Column Resolved Electron Energy-Loss Spectroscopy. physica status solidi (a) 166:1, pages 327-342.
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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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Yanfa Yan, M. F. Chisholm & S. J. Pennycook. (2020) Atomic Structure of a Symmetric 27°[001] Tilt Grain Boundary in MgO. Microscopy and Microanalysis 3:S2, pages 653-654.
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Y. Yan, M. F. Chisholm, G. Duscher, S. J. Pennycook, A. Maiti & S. T. Pantelides. (2011) First-Principles Simulations and Z-Contrast Imaging of Impurities at <001> Tilt Grain Boundaries in Mgo. MRS Proceedings 492.
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