Computer Experiments on Point Defects and Diffusion

  • Gianni Jacucci
Part of the NATO Advanced Science Institutes Series book series (NSSB, volume 97)


An article of Charles H. Bennett published in 1973 described “Exact calculations on point defects in model substances”(1), in particular the use of machine calculations for performing accurate tests of classical theories. Eight years later the scheme proposed by Bennett remains valid, although contemporary subjects e.g. surface diffusion, and superionic conduction are added. But in the present article we still follow the description of the methods and of their possibilities given in the earlier review(1). Further material on the ‘traditional’ theory, its use and failures, can be found in the illuminating book by C. Peter Flynn “Point defects and diffusion”.(2)


Point Defect Atomic Diffusion Harmonic Approximation Migration Energy Transition State Theory 
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  1. 1.
    Bennett, C.H. “Exact calculations on points defects in model substances” IBM Research Report RC4648 (1973) published in “Diffusion in solids” ed. by Nowick A.S. and Burton J.J., Academic Press, Inc. 1975.Google Scholar
  2. 2.
    Flynn, C.P. “Point defects and diffusion” ( Oxford: Clarendon ) 1972.Google Scholar
  3. 3.
    Vineyard, G.H. “Frequency factors and isotope effects in solid state rate processes” J. Phys. Chem. Solids 3, 121 (1957).ADSCrossRefGoogle Scholar
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  5. b. relevant chapters in “Statistical Mechanics” ed. by Berne, B.J. in the series Modern Theoretical Chemistry (Plenum Press) 1977.Google Scholar
  6. 5.
    Da Fano A. and Jacucci, G. “Vacancy double jumps and atomic diffusion in Aluminium and Sodium” Phys. Rev. Letters 39 950 (1977).ADSCrossRefGoogle Scholar
  7. 6.
    Andersen, H.C. “Molecular Dynamics simulations at constant pressure and/or Temperature” J. Chem. Phys. 72, 2384 (1980).ADSCrossRefGoogle Scholar
  8. 7.
    Bennett, C.H. “Efficient estimation of free energy differences from Monte Carlo data” J. Comp. Phys. 22 245 (1976).ADSCrossRefGoogle Scholar
  9. 8.
    Jacucci, G. and Quirke, N. “Free energy calculations for crystals” in “Computer simulation in the physics and chemistry of solids”, Lecture Notes in Physics (Springer-Verlag) 1982.Google Scholar
  10. 9.
    Jacucci, G. and Taylor, R. “The calculation of vacancy formation energies in the alkali metals Li, Na and K” J. Phys. F 9, 1489 (1979).ADSCrossRefGoogle Scholar
  11. 10.
    Squire, D.R. and Hoover, W.G. “Monte Carlo simulation of vacancies in rare-gas crystals” J. Chem. Phys. 50 701 (1969).ADSCrossRefGoogle Scholar
  12. 11.
    Jacucci, G. and Ronchetti, M. “Monte Carlo calculation of the concentration of lattice vacancies by the method of overlapping distributions”. Solid State Communications 33, 35 (1980).ADSCrossRefGoogle Scholar
  13. Jacucci, G. and Ronchetti, M. Work to be published.Google Scholar
  14. 12.
    Bennett, C.H. “Molecular Dynamics and Transition State theory: the simulation of infrequent events” IBM Research RC6377 (1977).Google Scholar
  15. 13.
    Flynn, C.P. and Jacucci, G. “Dynamical corrections to rate theory” Phys. Rev. B 25, 6225 (1982).ADSCrossRefGoogle Scholar
  16. 14.
    Bennett, C.H. “Molecular Dynamics and the theory of point defect diffusion” 19e Colloque de Metallurgie CEN-Saclay France June 1976.Google Scholar
  17. 15.
    De Lorenzi G., Jacucci, G. and Pontikis, V. “Diffusion of adatoms and vacancies on otherwise perfect surfaces: a Molecular Dynamics study” submitted to Surface Science, 116, 391 (1982).Google Scholar
  18. 16.
    Jacucci, G. and Rahman, A. “Diffusion of F ions in CaF2” J. Chem. Phys. 69 4117 (1978).ADSCrossRefGoogle Scholar
  19. 17.
    De Fano, A. and Jacucci, G. “Interpretation of diffusion data obtained by NMR and Mössbauer experiments: a Molecular Dynamics study” J. Nucl. Mat. 69+70 533 (1978).Google Scholar

Copyright information

© Springer Science+Business Media New York 1983

Authors and Affiliations

  • Gianni Jacucci
    • 1
  1. 1.Dipartimento di FisicaLibera Universita di Trento and Istituto per le Ricerca Scientifica e TecnologicaPovoItaly

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