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Phase Transitions
A Multinational Journal
Volume 61, 1997 - Issue 1-4
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Original Articles

Refining disordered structural models using reverse monte carlo methods: Application to vitreous silica

David A. Keen ISIS Facility, Rutherford Appleton Laboratory, Chilton. Didcot, Oxon OX11 0QX, UK
Pages 109-124 | Received 12 Dec 1996, Published online: 19 Aug 2006

Citations (43)

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Read on this site (3)

David A. Keen. (2020) Total scattering and the pair distribution function in crystallography. Crystallography Reviews 26:3, pages 143-201.
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JamesD. Wicks, RobertL. McGreevy & Lars Börjesson. (1997) A network problem: Modelling alkali-silicate glasses with RMC. Phase Transitions 61:1-4, pages 195-213.
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MartinT. Dove. (1997) Approaches to modelling the behaviour of ceramics and minerals. Phase Transitions 61:1-4, pages 1-17.
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Articles from other publishers (40)

Christian Stenz, Julian Pries, T. Wesley Surta, Michael W. Gaultois & Matthias Wuttig. (2023) Evolution of Short‐Range Order of Amorphous GeTe Upon Structural Relaxation Obtained by TEM Diffractometry and RMC Methods. Advanced Science.
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Amaël Obliger, Colin Bousige, Benoit Coasne & Jean-Marc Leyssale. (2023) Development of Atomistic Kerogen Models and Their Applications for Gas Adsorption and Diffusion: A Mini-Review. Energy & Fuels 37:3, pages 1678-1698.
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Nicholas P. Funnell, Maxwell F. Fulford, Sayako Inoué, Karel Kletetschka, F. Marc Michel & Andrew L. Goodwin. (2020) Nanocomposite structure of two-line ferrihydrite powder from total scattering. Communications Chemistry 3:1.
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Bryan R. Goldsmith, Baron Peters, J. Karl Johnson, Bruce C. Gates & Susannah L. Scott. (2017) Beyond Ordered Materials: Understanding Catalytic Sites on Amorphous Solids. ACS Catalysis 7:11, pages 7543-7557.
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Colin Bousige, Alexandru Boţan, Franz-Josef Ulm, Roland J.-M. Pellenq & Benoît Coasne. (2015) Optimized molecular reconstruction procedure combining hybrid reverse Monte Carlo and molecular dynamics. The Journal of Chemical Physics 142:11.
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Philip S. Salmon & Anita Zeidler. 2015. Molecular Dynamics Simulations of Disordered Materials. Molecular Dynamics Simulations of Disordered Materials 1 31 .
A. Chroneos, M.J.D. Rushton, C. Jiang & L.H. Tsoukalas. (2013) Nuclear wasteform materials: Atomistic simulation case studies. Journal of Nuclear Materials 441:1-3, pages 29-39.
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Kuan-Ying Hsieh, El-Eulmi Bendeif, Axel Gansmuller, Sebastien Pillet, Theo Woike & Dominik Schaniel. (2013) Structure and dynamics of guest molecules confined in a mesoporous silica matrix: Complementary NMR and PDF characterisation. RSC Advances 3:48, pages 26132.
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Lothar Wondraczek & John C. Mauro. (2009) Advancing glasses through fundamental research. Journal of the European Ceramic Society 29:7, pages 1227-1234.
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Matthew G Tucker, David A Keen, Martin T Dove, Andrew L Goodwin & Qun Hui. (2007) RMCProfile: reverse Monte Carlo for polycrystalline materials. Journal of Physics: Condensed Matter 19:33, pages 335218.
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Andrew L. Goodwin, Matthew G. Tucker, Elizabeth R. Cope, Martin T. Dove & David A. Keen. (2005) Model-independent extraction of dynamical information from powder diffraction data. Physical Review B 72:21.
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Shinji Kohara & Kentaro Suzuya. (2005) Intermediate-range order in vitreous SiO 2 and GeO 2 . Journal of Physics: Condensed Matter 17:5, pages S77-S86.
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M G Tucker, D A Keen, M T Dove & K Trachenko. (2005) Refinement of the Si–O–Si bond angle distribution in vitreous silica. Journal of Physics: Condensed Matter 17:5, pages S67-S75.
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Evgueni Chagarov, James B Adams & John Kieffer. (2004) Application of design of experiments methodology to optimization of classical molecular dynamics generation of amorphous SiO 2 structure . Modelling and Simulation in Materials Science and Engineering 12:2, pages 337-356.
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David D. Kragten, Joseph M. Fedeyko, Kaveri R. Sawant, Jeffrey D. Rimer, Dionisios G. Vlachos, Raul F. Lobo & Michael Tsapatsis. (2003) Structure of the Silica Phase Extracted from Silica/(TPA)OH Solutions Containing Nanoparticles. The Journal of Physical Chemistry B 107:37, pages 10006-10016.
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R. Brüning & D. Cottrell. (2003) X-ray and neutron scattering observations of structural relaxation of vitreous silica. Journal of Non-Crystalline Solids 325:1-3, pages 6-15.
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Sylvie Beaufils, Laurent Cormier, Monica Bionducci, Claude Ecolivet, Georges Calas, André Le Sauze & Roger Marchand. (2003) Medium-range order in alkali metaphosphate glasses and melts investigated by reverse Monte Carlo simulations and diffraction analysis. Physical Review B 67:10.
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J. Haines, O. Cambon, D. A. Keen, M. G. Tucker & M. T. Dove. (2002) Structural disorder and loss of piezoelectric properties in α-quartz at high temperature. Applied Physics Letters 81:16, pages 2968-2970.
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Martin T. Dove, Matthew G. Tucker, Stephen A. Wells & David A. Keen. 2002. Energy Modelling in Minerals. Energy Modelling in Minerals 59 82 .
Matthew G. Tucker, Martin T. Dove & David A. Keen. 2002. From Semiconductors to Proteins: Beyond the Average Structure. From Semiconductors to Proteins: Beyond the Average Structure 85 103 .
David A. Keen. 2002. Local Structure from Diffraction. Local Structure from Diffraction 101 119 .
A. K. Soper. 2002. Local Structure from Diffraction. Local Structure from Diffraction 59 83 .
R L McGreevy. (2001) Reverse Monte Carlo modelling. Journal of Physics: Condensed Matter 13:46, pages R877-R913.
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R.L McGreevy & P Zetterström. (2001) Reverse Monte Carlo modelling of network glasses: useful or useless?. Journal of Non-Crystalline Solids 293-295, pages 297-303.
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Hideo Ohno, Shinji Kohara, Norimasa Umesaki & Kentaro Suzuya. (2001) High-energy X-ray diffraction studies of non-crystalline materials. Journal of Non-Crystalline Solids 293-295, pages 125-135.
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M. G. Tucker, D. A. Keen & M. T. Dove. (2018) A detailed structural characterization of quartz on heating through the α–β phase transition. Mineralogical Magazine 65:4, pages 489-507.
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Jan Swenson & Stefan Adams. (2001) Application of the bond valence method to reverse Monte Carlo produced structural models of superionic glasses. Physical Review B 64:2.
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Matthew G Tucker, Matthew P Squires, Martin T Dove & David A Keen. (2001) Dynamic structural disorder in cristobalite: neutron total scattering measurement and reverse Monte Carlo modelling. Journal of Physics: Condensed Matter 13:3, pages 403-423.
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Matthew G Tucker, Martin T Dove & David A Keen. (2000) Simultaneous analysis of changes in long-range and short-range structural order at the displacive phase transition in quartz. Journal of Physics: Condensed Matter 12:48, pages L723-L730.
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Stefan Adams & Jan Swenson. (2000) Migration pathways in Ag-based superionic glasses and crystals investigated by the bond valence method. Physical Review B 63:5.
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Kostya O Trachenko, Martin T Dove, Mark J Harris & Volker Heine. (2000) Dynamics of silica glass: two-level tunnelling states and low-energy floppy modes. Journal of Physics: Condensed Matter 12:37, pages 8041-8064.
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D. A. Keen & M. T. Dove. (2018) Total scattering studies of silica polymorphs: similarities in glass and disordered crystalline local structure. Mineralogical Magazine 64:3, pages 447-457.
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I. Farnan & M. T. Dove. (2018) Structure and dynamics of silicate glasses and melts. Mineralogical Magazine 64:3, pages 373-376.
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M. T. Dove, A. K. A. Pryde & D. A. Keen. (2018) Phase transitions in tridymite studied using ‘Rigid Unit Mode’ theory, Reverse Monte Carlo methods and molecular dynamics simulations. Mineralogical Magazine 64:2, pages 267-283.
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David A Keen & Martin T Dove. (1999) Local structures of amorphous and crystalline phases of silica, SiO 2 , by neutron total scattering . Journal of Physics: Condensed Matter 11:47, pages 9263-9273.
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Martin T. Dove & David A. Keen. 1999. Microscopic Properties and Processes in Minerals. Microscopic Properties and Processes in Minerals 371 387 .
Kostya Trachenko, Martin T. Dove, Kenton D. Hammonds, Mark J. Harris & Volker Heine. (1998) Low Energy Dynamics and Tunneling States in Silica Glass. Physical Review Letters 81:16, pages 3431-3434.
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J. K. Walters, K. W. R. Gilkes, J. D. Wicks & R. J. Newport. (1998) Progress in modeling the chemical bonding in tetrahedral amorphous carbon. Physical Review B 58:13, pages 8267-8276.
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David A Keen & Stephen Hull. (1998) Determination of structural disorder in superionic by neutron total scattering. Journal of Physics: Condensed Matter 10:37, pages 8217-8234.
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J. Swenson, L. Börjesson & W. S. Howells. (1998) Structure of fast-ion-conducting lithium and sodium borate glasses by neutron diffraction and reverse Monte Carlo simulations. Physical Review B 57:21, pages 13514-13526.
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