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

References

• Berry , L. G. and Mason , B. 1959 . Mineralogy , London : W.H. Freeman .
   Google Scholar
• Bertaut , F. 1958 . The electrostatic term of the surface energy . Compt. Rendu. , 246 : 3447
   Google Scholar
• Carpenter , M. A. and Salje , E. K.H. 1994 . Thermodynamics of nonconvergent cation ordering in minerals 2. Spinels and the ortho-pyroxene solid-solution . Am. Miner. , 79 ( 11 ) : 1068 – 1083 .
   Google Scholar
• Correns , C. W. 1969 . Introduction to Mineralogy , London : Men and Unwin .
   Google Scholar
• Calbourn , E. A. and Mackrodt , W. C. 1982 . The calculated defect structure of bulk and (001) surface cation dopants in MgO . J. Mater. Sci. , 17 : 3021 – 3038 .
   Google Scholar
• Colbourn , E. A. , Mackrodt , W. C. and Tasker , P. W. 1983 . The segregation of calcium ions at the surface of magnesium oxide: theory and calculation . J. Mater. Sci. , 18 : 1917 – 1924 .
   Google Scholar
• Davies , M. J. 1992 . Computer simulation of oxide surfaces and grain boundaries , University of Bath . Ph.D. Thesis
   Google Scholar
• Davies , M. J. , Parker , S. C. and Watson , G. W. 1994 . Atomistic simulation of the surface structure of spinel . J. Mater. Chem. , 4 : 813 – 816 .
   Web of Science ®Google Scholar
• Deer , W. A. , Howie , R. A. and Zussman , J. 1966 . An Introduction to Rock Forming Minerals , London : Longman Group Ltd .
   Google Scholar
• Dick , B. G. and Overhauser , A. W. 1958 . Theory of the dielectric constants of alkali halide crystals . Phys. Rev. , 112 : 90 – 103 .
   Web of Science ®Google Scholar
• Didymus , J. M. , Oliver , P. , Mann , S. , De Vries , A. L. , Hauschka , P. V. and Westbroek , P. 1993 . Influence of low-molecular-weight and macromolecular organic additives on the morphology of calcium carbonate . J. Chem. Soc. Faraday Trans. , 89 ( 15 ) : 2891 – 2900 .
   Google Scholar
• Duffy , D. M. 1986 . Grain-boundaries in ionic-crystals . J. Phys. C. Solid State Phys. , 19 ( 23 ) : 4394 – 4412 .
   Google Scholar
• Duffy , D. M. , Harding , J. H. and Stoneham , A. M. 1993 . Atomistic modelling of metal-oxide interfaces with image interactions . Phil. Mag. A , 67 : 865 – 882 .
   Google Scholar
• Duffy , D. M. , Harding , J. H. and Stoneham , A. M. 1995 . A simulation of the NiO/Ag interface with point-defects . Acta Metall. Mater. , 43 ( 4 ) : 1559 – 1568 .
   Google Scholar
• Dunski , H. , Jonwiak , W. K. and Sugier , H. 1994 . Dehydroxylation of the surface of magnesium oxide by temperature programmed desorption . J. Catal. , 146 : 166 – 172 .
   Google Scholar
• Ford , W. E. 1932 . Dana's Textbook of Mineralogy , London : Chapman and Hall .
   Google Scholar
• Harding , J. H. and Pyper , N. C. 1995 . The meaning of the oxygen 2nd-electron affinity and oxide potential . Phil. Mag. Lett. , 71 ( 2 ) : 113 – 121 .
   Web of Science ®Google Scholar
• Hutchison , J. L. and Brusie , N. A. 1985 . Surface profile imaging of spinel catalyst particles . Ultramicroscopy. , 18 : 435 – 438 .
   Web of Science ®Google Scholar
• Jackson , R. A. and Price , G. D. 1992 . A transferable interatomic potential for calcium-carbonate . Mol. Simul. , 9 ( 2 ) : 175 – 177 .
   Web of Science ®Google Scholar
• Lawrence , P. J. , Parker , S. C. and Tasker , P. W. 1987 . Computer modeling of the defect properties of chromium oxide, Cr2O3-x . Adv. Ceram. , 23 : 247 – 256 .
   Google Scholar
• de Leeuw , N. H. , Watson , G. W. and Parker , S. C. 1995 . Atomistic simulation of the effect of dissociative adsorption of water on the surface structure and stability of calcium and magnesium oxide . J. Phys. Chem. , 99 : 17219 – 17225 .
   Web of Science ®Google Scholar
• de Leeuw , N. H. , Watson , G. W. and Parker , S. C. 1996 . Atomistic simulation of adsorption of water on three-. four- and five-coordinated surface sites of magnesium oxide . J. Chem. Soc. Faraday Trans. , 92 ( 12 ) : 2081 – 2091 .
   Google Scholar
• Mackrodt , W. C. 1989 . Atomistic simulation of the surfaces of oxides . J. Chem. Soc. Faraday Trans. 2 , 85 : 541 – 554 .
   Google Scholar
• Mann , S. , Didymus , J. M. , Sanderson , N. P. , Heywood , B. R. and Aso Samper , E. J.A. 1990 . Morphological influence of functionalized and non-functionalized alpha, omega-dicarboxylates on calcite crystallization . J. Chem. Soc. Faraday Trans. , 86 : 1873 – 1880 .
   Google Scholar
• Oliver , P. M. , Parker , S. C. and Mackrodt , W. C. 1993 . Computer simulation of the crystal morphology of NiO . Model. Marerials Sci. Eng. , 1 : 755 – 760 .
   Web of Science ®Google Scholar
• Oliver , P. M. , Watson , G. W. and Parker , S. C. 1995 . Molecular-dynamics simulations of nickel oxide surfaces . Phys. Rev. B , 52 : 5523 – 5329 .
   Google Scholar
• Parker , S. C. , Kelsey , E. T. , Oliver , P. M. and Titiloye , T. O. 1993a . Computer modeling of inorganic solids and surfaces . Faraday Discuss. , 95 : 75 – 84 .
   Web of Science ®Google Scholar
• Parker , S. C. , Titiloye , J. O. and Watson , G. W. 1993b . Molecular modeling of carbonate minerals - studies of growth and morphology . Phil. Trans. R. Soc. London A-Phys. Sci. Eng. , 344 ( 1670 ) : 37 – 48 .
   Google Scholar
• Parry , D. E. 1975 . The electrostatic potential in the surface region of an ionic crystal . Surf. Sci. , 49 : 433 – 440 .
   Web of Science ®Google Scholar
• Parry , D. E. 1976 . Errata. Surf Sci. , 54 : 195
   Web of Science ®Google Scholar
• Puls , M. P. , Woo , C. H. and Norgett , M. J. 1977 . Shell-model calculations of interaction energies between point defects and dislocations in ionic crystals . Phil. Mug. , 36 : 1457 – 1473 .
   Google Scholar
• Rajam , S. and Mann , S. 1990 . Selective stabilization of the (001) face of calcite in the presence of lithium . J. Chem. Soc. Chem. Comm. , 24 : 1789 – 1791 .
   Google Scholar
• Sakaguchi , I. , Yurimoto , H. and Sueno , S. 1992 . Self-diflusion along dislocations in single-crystal MgO . Solid State Comm. , 84 ( 9 ) : 889 – 893 .
   Google Scholar
• Sanders , M. J. , Leslie , M. and Catlow , C. R.A. 1984 . Interatomic potentials for SiO2 . J. Chem. Soc. Chem. Comm. , 19 : 1271 – 1273 .
   Google Scholar
• Sayle , D. C. , Parker , S. C. and Harding , J. H. 1994 . A study of thin-film YBa2CU3O6,5/MgO interfaces using a near coincidence site lattice theory with atomistic simulation . Mol. Simul. , 12 ( 2 ) : 127 – 139 .
   Web of Science ®Google Scholar
• Sayle , T. X.T. , Catlow , C. R.A. , Sayle , D. C. , Parker , S. C. and Harding , J. H. 1993 . Computer-simulation of thin-film heteroepitaxial ceramic interfaces using a near-coincidence-site lattice theory . Phil. Mag. A , 68 : 565 – 573 .
   Google Scholar
• Scamehorn , C. A. , Hess , A. C. and McCarthy , M. L. 1993 . Correlation corrected periodic Hartree-Fock study of the interactions between water and the (001) magnesium oxide surface . J. Chem. Phys. , 99 : 2786 – 2795 .
   Web of Science ®Google Scholar
• Tasker , P. W. 1978 . “ U.K.A.E.A. Report AERE-R-9130 ” . Harwell, , UK : United Kingdom Atomic Energy Authority .
   Google Scholar
• Tasker , P. W. 1979a . The stability of ionic crystals . J. Phys. C. Solid State Phys. , 12 : 4977 – 4983 .
   Web of Science ®Google Scholar
• Tasker , P. W. 1979b . The surface energies, surface tensions and surface structure of the alkali halide crystal . Phil. Mag. , 39 : 119 – 136 .
   Web of Science ®Google Scholar
• Tasker , P. W. 1990 . Modeling oxide oxide and oxide metal interfaces . J. Chem. Soc. Farnday Trans. , 86 ( 8 ) : 1311 – 1315 .
   Google Scholar
• Tasker , P. W. and Duffy , D. M. 1984 . The structure and properties of the stepped surfaces of MgO and NiO . Surf. Sci. , 137 : 91 – 102 .
   Web of Science ®Google Scholar
• Tasker , P. W. and Stoneham , A. M. 1987 . The stabilization of oxide and oxide-metal interfaces by defects and impurities . J. Chim. Phys. Phys.-Chem. Biol. , 84 ( 2 ) : 149 – 155 .
   Google Scholar
• Titiloye , J. O. , Parker , S. C. , Osguthorpe , D. J. and Mann , S. 1991 . Predicting the influence of growth additives on the morphology of ionic-crystals . J. Chem. Soc. Chem. Comm. , 20 : 1494 – 1496 .
   Google Scholar
• Watson , G. W. , Kelsey , E. T. , de Leeuw , N. H. , Harris , D. J. and Parker , S. C. 1996 . Atomistic simulation of dislocations, surfaces and interfaces in MgO . J. Chem. Soc. Faraday Trans. , 92 : 433 – 438 .
   Google Scholar
• Wu , M. C. , Estrada , C. A. , Corneille , J. L. and Goodman , D. W. 1992 . Model surface studies of metal oxides: Adsorption of water and methanol on ultrathin MgO films on Mo(100) . J. Chem. Phys. , 96 : 3892 – 3900 .
   Web of Science ®Google Scholar
• Wulff , G. 1901 . Zur Frage der geschwindigkeit des Wachstums und der Auflosung der Krystallflachen . Z. Kristallogr. Kristallgeom. , 39 : 449
   Google Scholar