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

Atomistic simulation of mineral surfaces: Studies of surface stability and growth

S. C. Parker Computational Solid State Chemistry Group, School of Chemistry, University of Bath, Claverton Down, Bath, BA2 7AY, UK
,
P. M. Oliver Computational Solid State Chemistry Group, School of Chemistry, University of Bath, Claverton Down, Bath, BA2 7AY, UK
,
N.H. De Leeuw Computational Solid State Chemistry Group, School of Chemistry, University of Bath, Claverton Down, Bath, BA2 7AY, UK
,
J.O. Titiloye Computational Solid State Chemistry Group, School of Chemistry, University of Bath, Claverton Down, Bath, BA2 7AY, UK
&
G. W. Watson Computational Solid State Chemistry Group, School of Chemistry, University of Bath, Claverton Down, Bath, BA2 7AY, UK
Pages 83-107 | Received 12 Dec 1996, Published online: 19 Aug 2006

Citations (24)

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Read on this site (2)

SoniaA. Ojo, B. Slater & C.R.A. Catlow. (2002) Computer simulation of calcite growth inhibition: A study of monophosphonate interaction with calcite. Molecular Simulation 28:6-7, pages 591-606.
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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 (22)

David Santos-Carballal & Nora H de Leeuw. (2022) Catalytic formation of oxalic acid on the partially oxidised greigite Fe 3 S 4 (001) surface . Physical Chemistry Chemical Physics 24:34, pages 20104-20124.
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Sajjad Ahmadi Goltapeh, Saeed Abdolahi, Jens Jahren, Rohaldin Miri & Helge Hellevang. (2022) Drivers of Low Salinity Effect in Carbonate Reservoirs Using Molecular Dynamic Simulation. Journal of Molecular Liquids 360, pages 119490.
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X. Sun, J. Sun, C. Wu, L. Guo, L. Hou & C. Yuan. (2021) Unveiling composition/crystal structure-dependent electrochemical behaviors via experiments and first-principles calculations: rock-salt NiCoO2 vs. spinel Ni1.5Co1.5O4. Materials Today Energy 19, pages 100592.
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Xuan Sun, Jinfeng Sun, Lingzhi Guo, Linrui Hou & Changzhou Yuan. (2020) Understanding the crystal structure-dependent electrochemical capacitance of spinel and rock-salt Ni–Co oxides via density function theory calculations . RSC Advances 10:59, pages 35611-35618.
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Hailong Zheng, Zaiyong Jiang, Huishan Zhai, Zhaoke Zheng, Peng Wang, Zeyan Wang, Yuanyuan Liu, Xiaoyan Qin, Xiaoyang Zhang & Baibiao Huang. (2019) Agn+ quantum dots obtained via in situ photodeposition method as photocatalytic CO2 reduction cocatalyst: Borrowing redox conversion between Ag+ and Ag0. Applied Catalysis B: Environmental 243, pages 381-385.
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Linhan Liu, Yonghao Sun, Zhiying Cheng, Jing Zhu & Rong Yu. (2018) Subsurface reconstruction and saturation of surface bonds. Science Bulletin 63:23, pages 1570-1575.
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Jon K. Hillier, Z. Sternovsky, S. Kempf, M. Trieloff, M. Guglielmino, F. Postberg & M.C. Price. (2018) Impact ionisation mass spectrometry of platinum-coated olivine and magnesite-dominated cosmic dust analogues. Planetary and Space Science 156, pages 96-110.
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Arslan Ullah, Abdul Majid & Naema Rani. (2018) A review on first principles based studies for improvement of cathode material of lithium ion batteries. Journal of Energy Chemistry 27:1, pages 219-237.
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Alberto Roldan & Nora H. de Leeuw. (2017) A kinetic model of water adsorption, clustering and dissociation on the Fe 3 S 4 {001} surface . Physical Chemistry Chemical Physics 19:19, pages 12045-12055.
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A. Roldan & N. H. de Leeuw. (2016) Catalytic water dissociation by greigite Fe 3 S 4 surfaces: density functional theory study . Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 472:2188, pages 20160080.
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Soo Kim, Muratahan Aykol & C. Wolverton. (2015) Surface phase diagram and stability of (001) and (111) spinel oxides . Physical Review B 92:11.
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Nitin Kumar, Kevin Leung & Donald J. Siegel. (2014) Crystal Surface and State of Charge Dependencies of Electrolyte Decomposition on LiMn 2 O 4 Cathode . Journal of The Electrochemical Society 161:8, pages E3059-E3065.
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Abu Md Asaduzzaman, Slimane Laref, P. A. Deymier, Keith Runge, H.-P. Cheng, Krishna Muralidharan & M. J. Drake. (2013) A first-principles characterization of water adsorption on forsterite grains. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 371:1994, pages 20110582.
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A. Ylikantola, J. Linnanto, J. Knuutinen, A. Oravilahti & M. Toivakka. (2013) Molecular modeling studies of interactions between sodium polyacrylate polymer and calcite surface. Applied Surface Science 276, pages 43-52.
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Altaf Karim, Sonia Fosse & Kristin A. Persson. (2013) Surface structure and equilibrium particle shape of the LiMn O spinel from first-principles calculations . Physical Review B 87:7.
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Chol-Jun Yu, Julia Kundin, Stefaan Cottenier & Heike Emmerich. (2009) Ab initio modeling of glass corrosion: Hydroxylation and chemisorption of oxalic acid at diopside and åkermanite surfaces. Acta Materialia 57:18, pages 5303-5313.
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Carol L. Olson, Jenny Nelson & M. Saiful Islam. (2006) Defect Chemistry, Surface Structures, and Lithium Insertion in Anatase TiO 2 . The Journal of Physical Chemistry B 110:20, pages 9995-10001.
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Craig A.J Fisher. (2004) Molecular dynamics simulations of reconstructed NiO surfaces. Scripta Materialia 50:7, pages 1045-1049.
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. (1999) An introduction to “Computational Crystallography”. Zeitschrift für Kristallographie - Crystalline Materials 214:9, pages 506-527.
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Henna Ruuska, Pipsa Hirva & Tapani A. Pakkanen. (1999) Cluster Models for Calcite Surfaces:  Ab Initio Quantum Chemical Studies. The Journal of Physical Chemistry B 103:32, pages 6734-6740.
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Damien M. Murphy, Robert D. Farley, Ian J. Purnell, Christopher C. Rowlands, Abdul R. Yacob, Maria Cristina Paganini & Elio Giamello. (1999) Surface Defect Sites Formed on Partially and Fully Dehydrated MgO:  An EPR/ENDOR Study. The Journal of Physical Chemistry B 103:11, pages 1944-1953.
Crossref
J.O. Titiloye, N.H. de Leeuw & S.C. Parker. (1998) Atomistic simulation of the differences between calcite and dolomite surfaces. Geochimica et Cosmochimica Acta 62:15, pages 2637-2641.
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