Atomistic simulation of mineral surfaces

Molecular Simulation

Volumn 24, Issue 1-3, 2000, Pages 71-86

  De Leeuw, N H ^a   Parker, S C ^a  

^a UNIVERSITY OF BATH   (United Kingdom)

Author keywords

Cleavage planes; Energy minimization; Fluorite surfaces; Low index; Mineral surfaces

Indexed keywords

EID: 0002530096     PISSN: 08927022     EISSN: None     Source Type: Journal    
DOI: 10.1080/08927020008024188     Document Type: Article

References (37)

1. 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, 2081.
2. de Leeuw, N. H., Higgins, F. M. and Parker, S. C. (1998). "Modelling the surface structure and stability of a-quartz", J. Phys. Chem. B, 103, 1270.
3. de Leeuw, N. H. and Parker, S. C. (1998). "Molecular-dynamics simulation of MgO surfaces in liquid water using a shell-model potential for water", Phys. Rev. B, 58, 13901.
4. de Leeuw, N. H. and Parker, S. C. (1998). "Surface structure and stability of the calcium carbonate polymorphs calcite, aragonite and vaterite: an atomistic approach", J. Phys. Chem. B, 102, 2914.
5. de Leeuw, N. H. and Parker, S. C. (1999). "The effect of chemi- and physisorption of water on the surface structure and stability of alpha-Alumina", J. Am. Ceram. Soc., accepted.
6. 2 polymorphs rutile and anatase", J. Mater. Chem., 7, 563.
7. 3: the importance of surface relaxation", J. Cryst. Growth, 80, 441.
8. 3", J. Chem. Soc. Faraday Trans., 92, 2049.
9. 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.
10. de Leeuw, N. H., Redfern, S. E. and Parker, S. C. (1998). "Atomistic simulation of the effect of molecular adsorption of water on the structure and stability of mineral surfaces", Recent Res. Devel. Phys. Chem., 2, 441.
11. Tasker, P. W. (1979). "The surface energies, surface tensions and surface structure of the alkali halide crystals", Phil. Mag. A, 39, 119.
12. Tasker, P. W. (1979). "The stability of ionic crystal surfaces", J. Phys. C: Solid State Phys., 12, 4977.
13. Mackrodt, W. C. and Stewart, R. F. (1979). "Defect properties of ionic solids: II. Point defect energies based on modified electron-gas potentials", J. Phys. C: Solid State Phys., 12, 431.
14. Bertaut, F. (1958). Compt. Rendu., 246, 3447.
15. Benson, G. L. and Yon, K. S., The Solid Gas Interface, Flood, E. A. Ed. Arnold, London, 1967.
16. 3", Phys. Chem. Minerals, 23, 89.
17. Catlow, C. R. A., Norgett, M. J. and Ross, A. (1977). J. Phys. C, 10, 1630.
18. Lewis, G. V. and Catlow, C. R. A. (1985). "Potential models for ionic oxides", J. Phys. C: Solid State Phys., 18, 1149.
19. 2", J. Chem. Soc. Chem. Commun., p. 1271.
20. Price, G. D., Parker, S. C. and Leslie, M. (1987). "The lattice dynamics of forsterite", Mineral. Mag., 51, 157.
21. Parker, S. C. and Price, G. D. (1989). "Computer modelling of phase transitions in minerals", Adv. Solid State Chem., 1, 295.
22. Osguthorpe, P., Osguthorpe, D. and Hagler, A. (1988). Proteins; Structure, Function and Genetics, 14, 31.
23. Liang, Y., Baer, D. R., McCoy, J. M., Amonette, J. E. and LaFemina, J. P. (1996). "Dissolution kinetics at the calcite-water interface", Geochim. Cosmochim. Acta, 60, 4883.
24. 3 nuclei precursors", J. Chem. Soc. Faraday Trans., 89, 2457.
25. 3 behaviour", Solid State Ionics, 63, 786.
26. Ohnesorge, F. and Binnig, G. (1993). "True atomic resolution by atomic force microscopy through repulsive and attractive forces", Science, 260, 1451.
27. Heywood, B. R. and Mann, S. (1994). "Molecular construction of oriented inorganic materials: controlled nucleation of calcite and aragonite under compressed Langmuir monolayers", Chem. Mater., 6, 311.
28. de Leeuw, N. H. and Parker, S. C. (1997). "Atomistic simulation of the effect of molecular adsorption of water on the surface structure and energies of calcite surfaces", J. Chem. Soc. Faraday Trans., 93, 467.
29. Gilman, J. J. (1960). "Direct measurements of the surface energies of crystals", J. Appl. Phys., 31, 2208.
30. 3 surface in an aqueous environment", Surf. Sci., 351, 172.
31. Mielczarski, J. A., Mielczarski, E. and Cases, M. (1999). "Dynamics of fluorite-oleate interactions", Langmuir, 15, 500.
32. Forester, T. R. and Smith, W. (1995). DL_POLY user manual, (CCLRC, Daresbury Laboratory, Daresbury, Warrington, UK).
33. Duan, Z., Moller, N. and Weare, J. H. (1995). "Molecular dynamics simulation of water properties using RWK2 potential: from clusters to bulk water", Geochim. Cosmochim. Acta, 59, 3273.
34. Gratz, A. J., Hillner, P. E. and Hansma, P. K. (1993). "Step dynamics and spiral growth on calcite", Geochim. Cosmochim. Acta, 57, 491.
35. Hillner, P. E., Manne, S. and Hansma, P. K. (1993). "Atomic force microscope: a new tool for imaging crystal growth processes", Faraday Discuss., 95, 191.
36. MacInnes, I. N. and Brantley, S. L. (1992). "The role of dislocations and surface morphology in calcite dissolution", Geochim. Cosmochim. Acta, 56, 1113.
37. Deer, W. A., Howie, R. A. and Zussman, J., An introduction to the rock-forming minerals, Longman Group, Harlow, 1992.