Hostname: page-component-848d4c4894-nr4z6 Total loading time: 0 Render date: 2024-04-30T10:21:53.824Z Has data issue: false hasContentIssue false
  • English
  • Français

Modelling the morphology of minerals by computer

Published online by Cambridge University Press:  05 July 2018

A. L. Rohl  and
D. H. Gay
A. L. Rohl
Affiliation:
The Royal Institution of Great Britain, 21 Albemarle Street, London, W1X 4BS, UK
D. H. Gay
Affiliation:
The Royal Institution of Great Britain, 21 Albemarle Street, London, W1X 4BS, UK
Get access Rights & Permissions [Opens in a new window]

Abstract

A new computer code (MARVIN) has been developed for the simulation of surfaces and interfaces. The models and methodologies employed within the program are briefly discussed. One application of the code, calculating crystal morphologies, is explored using zircon, quartz and α-Al2O3 as examples. The new code enables the use of covalent type force fields and the effect of surface relaxation on the growth morphology to be calculated for the first time. It is found that relaxation does affect the attachment energy but not by a large enough amount to significantly change the growth morphology for the three examples discussed here. Finally, the calculated surface relaxation for the basal plane of α-Al2O3 is found to be in complete agreement with Hartree-Fock ab initio calculations, verifying that the potentials, which are derived from bulk properties, transfer well to this surface.

Keywords

morphologyMARVINmodellingzirconquartzα-Al2O3corundum
Type
Research Article
Information
Mineralogical Magazine , Volume 59 , Issue 397 , December 1995 , pp. 607 - 615
Copyright
Copyright © The Mineralogical Society of Great Britain and Ireland 1995

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

Footnotes

*

Present address: The Inorganic Chemistry Laboratory, South Parks Road, Oxford, OX1 3QR, UK

References

Allan, N.L., Rohl, A.L., Gay, D.H., Catlow, C.R.A., Davey, RJ. and Mackrodt, W.C. (1993) Calculated bulk and surface properties of sulphate. J. Chem. Soc. Faraday Discussions, 95, 273.CrossRefGoogle Scholar
Berkovitch-Yellin, Z. (1985) Toward an ab initio derivation of crystal morphology. J. Amer. Chem. Soc, 107, 8239.CrossRefGoogle Scholar
Bertaut, F. (1958) Physique du cristal — le terme electrostatique de l'energie de surface. Compt. Rendu, 246, 3447.Google Scholar
Bravais, A. (1913) Etudes Crystallographiques, Paris.Google Scholar
Docherty, R. and Roberts, K.J. (1988) Modeling the morphology of molecular crystals — application to anthracene, biphenyl and P-succinic acid. J. Crystal Growth, 88, 159.CrossRefGoogle Scholar
Donnay, J.D.H. and Harker, D. (1937) A new law of crystal morphology extending the law of Bravais. Amer. Mineral., 22, 446.Google Scholar
Elwell, D. and Scheel, M.J. (1975) Crystal Growth from High Temperature Solutions. Academic Press, London.Google Scholar
Friedel, G. (1907) Etudes sur la loi de Bravais. Bull. Soc. franc. Miner., 30, 326.Google Scholar
Gale, J.D. and Cheetham, A.K. (1992) A computer simulation of ZSM-18. Zeolites, 12, 674.CrossRefGoogle Scholar
Gale, J.D., Catlow, C.R.A. and Mackrodt, W.C. (1992) Periodic ab initio determination of interatomic potentials for alumina. Modelling Simul. Mater. Sci. Eng., 1, 73.CrossRefGoogle Scholar
Gay, D.H. and Rohl, A.L. (1995) MARVIN-A new computer code for studying surfaces and interfaces and its application to calculating the crystal morphologies of corundum and zircon. J. Chem. Soc. Farad. Trans., 91, 925.CrossRefGoogle Scholar
Gibbs, J.W. (1928) Collected Works. Longman, New York.Google Scholar
Hair, M.L. (1975) Hydroxyl groups on silica surface. J. Non-Cryst. Solids, 19, 299.CrossRefGoogle Scholar
Hartman, P. (1956) The morphology of zircon and potassium dihydrogen phosphate in relation to the crystal structure. Ada Crystallogr., 9, 721.CrossRefGoogle Scholar
Hartman, P. (1958) The equilibrium forms of crystals. Acta Crystallogr., 11, 459.CrossRefGoogle Scholar
Hartman, P. (1959) La morphologie structurale du quartz. Bull. Soc. franc. Mineral Crist., 82, 335.Google Scholar
Hartman, P. (1980a) The attachment energy as a habit controlling factor 2. Application to anthracene, tin tetraiodide and orthorhombic sulphur. J. Crystal Growth, 49, 157.CrossRefGoogle Scholar
Hartman, P. (1980b) The attachment energy as a habit controlling factor 3. Application to corundum. J. Crystal. Growth, 49, 157.CrossRefGoogle Scholar
Hartman, P. (1989) The effect of surface relaxation on crystal habit: cases of corundum (a-Al2O3) and hematite (a-Fe2O3). J. Crystal Growth, 96, 667.CrossRefGoogle Scholar
Hartman, P. and Bennema, P. (1980) The attachment energy as a habit controlling factor 1. Theoretical considerations. J. Crystal Growth, 49, 145.CrossRefGoogle Scholar
Hartman, P. and Perdok, W.G. (1955a) On the relationship between structure and morphology of crystals. I. Acta Crystallogr., 8, 49.CrossRefGoogle Scholar
Hartman, P. and Perdok, W.G. (19556) On the relationship between structure and morphology of crystals. III. Acta Crystallogr., 8, 525.CrossRefGoogle Scholar
Lawrence, P.J. and Parker, S.C., (1990) Computer modelling of oxide surfaces and interfaces. In Computer modelling of fluids, polymers and solids. (Catlow, C.R.A. et al., eds.), Kluwer, Amsterdam.Google Scholar
Mackrodt, W.A. (1992) Classical and quantum simulation of the surface properties of tx-Al2O3. Phil. Trans. R. Soc. Land., A341, 301.Google Scholar
Mackrodt, W.C, Davey, R.J., Black, S.N. and Docherty, R. (1987) The morphology of a-Al2O3 and a-Fe2O3: the importance of surface relaxation. J. Crystal Growth, 80, 441.CrossRefGoogle Scholar
Parker, S.C., Lawrence, P.J., Freeman, CM., Levine, S.M. and Newsam, J.M. (1992) Information on catalyst surface structure from crystallite morphologies observed by scanning electron microscopy. Catalysis Letters, 15, 123.CrossRefGoogle Scholar
Pupin, J.P. and Turco, G. (1981) Le zircon, minted commun significatif des roches endogenes et exogenes. Bull. Mineral, 104, 724.Google Scholar
Sanders, M.J., Leslie, M. and Catlow, C.R.A. (1984) Interatomic potentials for SiO2. J. Chem. Soc, Chem. Commun., 1271.CrossRefGoogle Scholar
Saul, P., Catlow, C.R.A. and Kendrick, J. (1985) Theoretical studies of protons in sodium hydroxide. J. Philos. Mag. B., 51, 107.CrossRefGoogle Scholar
Schroder, K.P., Sauer, J., Leslie, M., Catlow, C.R.A. and Thomas, J.M. (1992) Bridging hydroxyl groups in zeolitic catalysis — A computer simulation of their structure, vibrational properties and acidity in protonated faujasites (H-Y zeolites). Chem. Phys. Lett., 188, 320.CrossRefGoogle Scholar
Strom, C.S. (1985) Finding F faces by direct chain generation. Z. Kristallogr., 172, 11.CrossRefGoogle Scholar
Tasker, P.W. (1978) A guide to MIDAS. AERE Harwell Report R.9130.Google Scholar
Woensdregt, C.F. (1992) Computation of surface energies in an electrostatic point charge model: II. Application to zircon (ZrSiO4). Phys. Chem. Minerals, 19, 59.Google Scholar
Wulff, C. (1901) Zur Frage der Geschwindigkeit des Wachsthums und der Auflosung der Kristallflachen. Z. Krystallogr., 34, 449.Google Scholar