A Computer Simulation Study of Grain Boundaries in FCC Gamma — Iron and Their Interactions with Point Defects

  • R. E. DahlJr.
  • J. R. BeelerJr.
  • R. D. Bourquin


The atomic structure near tilt grain boundaries in gamma-iron was determined through the discrete lattice studies. Regions of good and bad fit were apparent. The extent of the strain fields was determined. Calculated energies of high-angle, low-angle, and coincidence-site grain boundaries agree with measured values. The influence of grain boundaries on the formation and migration energies of vacancies was found to be very directional. The effects of carbon atoms on grain-boundary structure were studied. A “healing” of the grain-boundary structure was found to occur with one carbon atom in a misfit region. Migration energies of carbon impurities in and to a boundary were calculated.

The GRAINS code in quasidynamic and fully dynamic modes using Johnson’s potentials produced these results. Graphical computer output provided useful visual descriptions of grain-boundary morphology.


Impurity Atom Perfect Crystal Migration Energy Tilt Boundary Vacancy Formation Energy 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.


Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.


  1. 1.
    Dahl, R. E., Jr., J. R. Beeler, Jr., and R. D. Bourquin: USAEC Report HEDL-SA-171, submitted for publication to Computer Physics Communications, 1971.Google Scholar
  2. 2.
    Gibson, J. B., A. N. Goland, M. Milgram, and G. H. Vineyard: Phys. Rev., 120 (4): 1229 (1960).ADSCrossRefGoogle Scholar
  3. 3.
    Johnson, R. A.: Phys. Rev., 145 (2): 423 (1966).ADSCrossRefGoogle Scholar
  4. 4.
    Johnson, R. A.: Acta Met., 13: 1259 (1965).CrossRefGoogle Scholar
  5. 5.
    Slater, J. C.: J. Chem. Phys., 41 (10): 3199 (1964).ADSCrossRefGoogle Scholar
  6. 6.
    Hirth, J. P., and J. Lothe: in Theory of Dislocations, p. 637, McGraw-Hill Book Co., New York, 1968.Google Scholar
  7. 7.
    Read, W. T., and W. Shockley: Phys. Rev., 78: 275 (1950).ADSMATHCrossRefGoogle Scholar
  8. 8.
    American Society for Metals: Metals Handbook, p. 1211, Vol. 1, 8th Edition, Metals Park, Ohio, 1965.Google Scholar
  9. 9.
    Read, W. T.: in Dislocations in Crystals, p. 155, McGraw-Hill Book Co., New York, 1953.Google Scholar
  10. 10.
    Dahl, R. E., Jr.: A Computer Simulation Study of Tilt Grain Boundaries in Gamma-Iron and Their Interactions with Point Defects, PhD Thesis, North Carolina State University, 1970.Google Scholar
  11. 11.
    Brandon, D. G., B. Ralph, S. Ranganthan, and M. S. Wald: A Field Ion Microscopy Study of Atomic Configuration at Grain Boundaries, Acta Met., 12: 813 (1964).CrossRefGoogle Scholar
  12. 12.
    Shewmon, P. G.: in Recrystallization, Grain Growth, and Texture, American Society for Metals, Metals Park, Ohio, 1965.Google Scholar
  13. 13.
    Inman, M. C., and H. R. Tipler: Interfacial Energy and Composition in Metals and Alloys, Met. Review, 8: 105 (1963).Google Scholar
  14. 14.
    Friedel, J: Dislocations, p. 275, Pergamon Press, Oxford, 1964.MATHGoogle Scholar
  15. 15.
    Buffington, F. W., K. Hirano, and M. Cohen: Self-Diffusion in Iron, Acta Met., 9: 434 (1961).CrossRefGoogle Scholar
  16. 16.
    Heumann, T. H., and R. Imm: Self-Diffusion and Isotope Effect in γ-Iron, J. Phys. Chem. Solids, 29: 1613 (1968).ADSCrossRefGoogle Scholar
  17. 17.
    Carlander, R., S. P. Harkness, and F. L. Yaggee: Fast Neutron Effects on Type-304 Stainless Steel, Nucl. Appl., 7 (1): 67 (1969).Google Scholar

Copyright information

© Plenum Press, New York 1972

Authors and Affiliations

  • R. E. DahlJr.
    • 1
  • J. R. BeelerJr.
    • 2
  • R. D. Bourquin
    • 3
  1. 1.WADCO CorporationRichlandUSA
  2. 2.The Ohio State UniversityColumbusUSA
  3. 3.Battelle-NorthwestRichlandUSA

Personalised recommendations