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Computer Simulation of Point Defects in Hexagonal Close Packed Metals

Published online by Cambridge University Press:  28 February 2011

Eduardo J. Savino  and
Ana M. Monti
Eduardo J. Savino
Affiliation:
Departamento Materiales, Comisi6n Nacional de Energfa At6mica, 1429 Buenos Aires, Argentina
Ana M. Monti
Affiliation:
Departamento Materiales, Comisi6n Nacional de Energfa At6mica, 1429 Buenos Aires, Argentina
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Abstract

Pair interaction potentials have been developed by spline fitting cubic functions to reproduce perfect lattice properties. The lattice symmetry is taken as hcp with the rigid sphere c/a ratio and a cut-off distance between second and third neighbor is assumed. The lattice parameter, elastic constants and vacancy formation energy of Mg, Ti and Zr are consistently fitted by the potentials. We have calculated the lattice relaxation predicted by these potentials for the vacancy, and self interstitial in an otherwise perfect hcp lattice. The stability and dynamics of those defects are studied within the quasi-harmonic approximation. The interstitial site occupancy in hcp lattice and the vacancy and interstitial diffusion are discussed.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 141: Symposium T – Atomic Scale Calculations in Materials Science , 1988 , 291
Copyright
Copyright © Materials Research Society 1989

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References

[1] Tomé, C.N., Monti, A.M. and Savino, E.J., phys. stat. sol. (b) 92, 323 (1979); A.M. Monti and E.J. Savino, ibid., 92, K39 (1979); A.J. Fend-rik, A.M. Monti and E.J. Savino, ibid., 113, 709 (1982); E.J. Savino and A.M. Monti, ibid., 121, 513 (1984); A.M. Monti, ibid., 126, 163 (1984); P.H. Bisio and A.M. Monti, ibid., 135, 545 (1986).CrossRefGoogle Scholar
[2] Monti, A.M. and Savino, E.J., Phys. Rev. B 23, 6494 (1981).CrossRefGoogle Scholar
[3] Monti, A.M., Mater. Sci. Forum 15–18, 863 (1987).CrossRefGoogle Scholar
[4] Savino, E.J. and Grande, N. Smetniansky De, Phys. Rev. B 35, 6064 (1987).CrossRefGoogle Scholar
[5] Bacon, J.J., presented at the Int. Workshop on Mechanics of Irradiation Creep and Growth, Hecla Island, Manitoba,Canada, June 1987 (J. Nucl. Mater. 159 (1988), in press); W. Frank, ibid.Google Scholar
[6] Oh, D.J. and Johnson, R.A., J. Mater. Res. 3, 471 (1988).CrossRefGoogle Scholar
[7] Buckley, S.N., Bullough, R. and Hayns, M.R., J. Nucl. Mater. 89, 283 (1980); G.M. Hood, ibid., 96, 372 (1981); J. Horvath, F. Dyment and H. Mehrer, ibid., 126, 206 (1984).CrossRefGoogle Scholar
[8] Mairy, C., Hillairet, J. and Schumacher, D., Acta Metall. 15, 1258 (1967).CrossRefGoogle Scholar
[9] Shestopal, V.O., Soviet Phys. Solid. State 7, 2798 (1966).Google Scholar
[10] Johnson, R.A. and Beeler, J.R. Jr., in Interatomic Potentials and Crystalline Defects, edited by Lee, Jong K. (Metall. Soc. of AIME, 1981),p.165.Google Scholar
[11] Norgett, M.J., Perrin, R.C. and Savino, E.J., J. Phys. F: Metal Phys. 2, L73 (1972).CrossRefGoogle Scholar
[12] Zener, C., in Imperfections in Nearly Perfect Crystals, edited by Shockley, W. et al. (John Wiley, New York, 1952), p. 295.Google Scholar
[13] Miller, R.M. and Heald, P.T., phys. stat. sol (b), 67, 569 (1975).CrossRefGoogle Scholar
[14] Schober, H.R. and Ingle, K.W., J. Phys. F: Metal Phys. 10, 575 (1980).CrossRefGoogle Scholar
[15] Combronde, J. and Brebec, G., Acta Metall. 19, 1383 (1971).CrossRefGoogle Scholar
[16] Fuse, M., J. Nucl. Mater. 136, 250 (1986).CrossRefGoogle Scholar
[17] Dederichs, P.H. and Zeller, R., in Point Defects in Metals II, (Springer Tracts in Modern Physics, 82, Springer Verlag, Berlin Heidelberg, N.Y., 1980).CrossRefGoogle Scholar