Skip to main content
SpringerLink
Log in

Atomistic simulation of oxide surfaces

  • Published:
Physics and Chemistry of Minerals Aims and scope Submit manuscript

Abstract

This paper is concerned with the atomistic simulation of the surfaces of MgO, CaO, SrO, Li2O, c-ZrO2, SrTiO3, α-Al2O3 and α-Fe2O3. Details are reported of the structure and energy of pure, non-defective surfaces and the constant electrostatic potential in the bulk that results from surface relaxation and electronic polarisation. Cation impurity segregation is discussed in some detail with an emphasis on calculated heats of segregation, equilibrium surface coverages, the lattice structure of segregated surfaces and the energy of impure surfaces.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Similar content being viewed by others

References

  • Baik S, Fowler DE, Blakely JM, Raj R (1985) Segregation of Mg to the (0001) surface of doped sapphire. J Am Ceram Soc 68:281–286

    Google Scholar 

  • Catlow CRA, Faux ID, Norgett MJ (1976) Shell and breathing shell model calculations for defect formation energies and volumes in magnesium oxide. J Phys. C9:419–430

    Google Scholar 

  • Catlow CRA, Mackrodt WC (1982) Theory of simulation methods for lattice and defect energy calculations in crystals. In: Catlow CRA and Mackrodt WC (ed) Computer simulation of solids. Springer, Berlin Heidelberg New York, pp 3–20

    Google Scholar 

  • Colbourn EA, Mackrodt WC, Tasker PW (1985) The influence of impurity polarizability and unit cell size on the segregation of Ca2+, Sr2+ and Ba2+ at the (001) surface of MgO, Physica 131B:41–45

    Google Scholar 

  • Dick BG, Overhauser AW (1958) Theory of dielectric constants of alkali halide crystals. Phys Rev 112:90–103

    Google Scholar 

  • Duffy DM, Hoare JP, Tasker PW (1984) Vacancy formation energies near the surface of an ionic crystal. J Phys C17:L195-L199

    Google Scholar 

  • Hartman P (1980) The attachment energy as a habit controlling factor I. Theoretical Considerations. J Cryst Growth 49:166–170

    Google Scholar 

  • Hartman P (1980) The attachment energy as a habit controlling factor III. Application to corundum. J Cryst Growth 49:166–170

    Google Scholar 

  • Henrich VE (1985) The surfaces of metal oxides. Rep Prog Phys 48:1481–1541

    Google Scholar 

  • Mackrodt WC, Stewart RF (1977) Defect properties of ionic solids: I Point defects at the surfaces of face-centred cubic crystals. J Phys C10:1431–1445

    Google Scholar 

  • Mackrodt WC, Stewart RF (1979a) Defect properties of ionic solids: II Point defect energies based on modified electron-gas potentials. J Phys C12:431–449

    Google Scholar 

  • Mackrodt WC, Stewart RF (1979b) Defect properties of ionic solids: III The calculation of the point-defect structure of the alkali-earth oxides and CaO. J Phys C12:5015–5036

    Google Scholar 

  • Mackrodt WC (1984) Defect energetics and their relation to non-stoichiometry in oxides. Solid State Ionics 12:175–188

    Google Scholar 

  • Mackrodt WC, Tasker PW (1987) (To be submitted for publication)

  • Mackrodt WC, Davey RJ, Black SW, Docherty R (1987) The morphology of α-Al2O3 and α-Fe2O3: The importance of surface relaxation. J Cryst Growth 80:441–446

    Google Scholar 

  • Masri P, Tasker PW (1985) Surface phonons and surface reconstruction in calcium doped magnesium oxide. Surf Sci 149:209–225

    Google Scholar 

  • McCune RC, Ku RC (1985) Calcium segregation to MgO and α-Al2O3 surfaces. In: W.D. Kingery (ed) Advances in Ceramics. Vol 10, Structure and properties of MgO and Al2O3 ceramics. The American Ceramic Society Inc., Columbus, pp 217–237

    Google Scholar 

  • McCune RC, Wynblatt P (1983) Calcium segregation to a magnesium oxide (100) surface. J Am Ceram Soc 66:111–117

    Google Scholar 

  • Norgett MJ (1974) A general formulation of the problem of calculating the energies of lattice defects in ionic crystals, AERE Report AERE-R. 7650

  • Tasker PW (1979) The surface energies, surface tensions and surface structure of the alkali halide crystals. Philos Mag A39:119–130

    Google Scholar 

  • Tasker PW (1982) Computer simulation of ionic crystal surfaces. In: Catlow CRA, Mackrodt WC (ed) Computer simulation of solids. Springer, Berlin Heidelberg New York, pp 288–301

    Google Scholar 

  • Wang ZY, Harmer MP, Chou YT (1986) Pore-grain boundary configuration in LiF (To be published)

  • Welton-Cook MR, Berndt W (1982) A LEED study of the MgO (100) surface. J Phys C 15:5691–5718

    Google Scholar 

  • Wulff G (1901) Z Kristallogr 34:449

    Google Scholar 

Download references

Author information

Authors and Affiliations

  1. ICI plc. New Science Group, The Heath Runcorn, P.O. Box 11, WA7 4QE, Cheshire, England

    W. C. Mackrodt

Authors
  1. W. C. Mackrodt
    View author publications

    You can also search for this author in PubMed Google Scholar

Additional information

Paper from Conference on Quantum Theory and Experiment, July 1986

Rights and permissions

Reprints and permissions

About this article

Cite this article

Mackrodt, W.C. Atomistic simulation of oxide surfaces. Phys Chem Minerals 15, 228–237 (1988). https://doi.org/10.1007/BF00307511

Download citation

  • Received:

  • Issue Date:

  • DOI: https://doi.org/10.1007/BF00307511

Keywords

Search

Navigation