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Molecular dynamics simulation of displacement cascades in Cu and Ni: Thermal spike behavior

Published online by Cambridge University Press:  31 January 2011

T. Diaz de la Rubia ,
R. S. Averback ,
Horngming Hsieh  and
R. Benedek
T. Diaz de la Rubia*
Affiliation:
Department of Materials Science and Engineering, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801
R. S. Averback
Affiliation:
Department of Materials Science and Engineering, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801
Horngming Hsieh
Affiliation:
Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439
R. Benedek
Affiliation:
Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439
*
a) Also with the Department of Physics, SUNY-Albany, Albany, New York 12222. Current address: Lawrence Livermore National Laboratory, Livermore, California 94550
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Abstract

Molecular dynamics simulations of energetic displacement cascades in Cu and Ni were performed with primary-knock-on-atom (PKA) energies up to 5 keV. The interatomic forces were represented by the Gibson II (Cu) and the Johnson-Erginsoy (Ni) potentials. Our results indicate that the primary state of damage produced by displacement cascades is controlled basically by two phenomena: replacement collision sequences during the ballistic phase, and melting and resolidification during the thermal spike. The thermal-spike phase is of longer duration and has a more marked effect in Cu than in Ni. Results for atomic mixing, defect production, and defect clustering are presented and compared with experiment. Simulations of “heat spikes” in these metals suggest a model for “cascade collapse” based on the regrowth kinetics of the molten cascade core.

Type
Articles
Information
Journal of Materials Research , Volume 4 , Issue 3 , June 1989 , pp. 579 - 586
Copyright
Copyright © Materials Research Society 1989

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References

1See, e.g., Agranovich, V. M. and Kirsanov, V. V. in Physics of Radiation Effects in Crystals, edited by Johnson, R.A. and Orlov, A. N. (Elsevier, New York, 1986), p. 117.CrossRefGoogle Scholar
2Proceedings of Workshop on Fusion Materials, Lugano, Switzerland, May 1988 (published in Radiation Effects, in press).Google Scholar
3See, e.g., Mat. Res. Soc. Symposia Proceedings 51 (1986), 74 (1987).Google Scholar
4Beeler, J.R. Jr. , Phys. Rev. 150 470 (1966).CrossRefGoogle Scholar
5Robinson, M.T. and Torrens, I.M.Phys. Rev. B9 5008 (1974).CrossRefGoogle Scholar
6Vineyard, G.H.Rad. Effects 29 245 (1976).CrossRefGoogle Scholar
7Gibson, J.B.Goland, A.N.Milgram, M. and Vineyard, G.H.Phys. Rev. 120 1229 (1960).CrossRefGoogle Scholar
8King, W. E. and Benedek, R.J. Nucl. Mater. 117 26 (1983); Phys. Rev. B23 6335 (1981).CrossRefGoogle Scholar
9Johnson, R.A.Phys. Rev. 145 423 (1966); C. Erginsoy, G.H. Vineyard and A. Englert, Phys. Rev. 133, A595 (1964). See also the comments on this potential by J.R. Beeler Jr., in Radiation Effects Computer Experiments (North-Holland, New York, 1982), p. 129.CrossRefGoogle Scholar
10Dederichs, P. H.Lehmann, C.Schober, H. R.Scholz, A. and Zeller, R.J. Nucl. Mater. 69/70 176 (1978).CrossRefGoogle Scholar
11Melting temperatures were estimated from simulations with Rahman-Parrinello boundary conditions and external pressures of 62.9 kbar and 202.4 kbar, for the Johnson-Erginsoy and Gibson II potentials, respectively, which reproduce the appropriate room-temperature lattice constants. A cell with 576 atoms is first equilibrated at a given temperature and then "seeded" either with a vacancy cluster (up to 19 vacancies) or with several vacancies in a local region; the structure factor is monitored to determine whether melting occurs. We note, however, that this procedure provides only an upper bound on the melting temperature if superheating occurs (Lutsko, J. F., Phillpot, S. R., and Wolf, D. personal communication). The cluster sizes employed are probably large enough to nucleate effectively a melt and minimize superheating effects.Google Scholar
12Finnis, M. W. and Sinclair, J. E.Philos. Mag. A50 45 (1984).CrossRefGoogle Scholar
13Daw, M. S. and Baskes, M.Phys. Rev. B29 6443 (1984).CrossRefGoogle Scholar
14The pair distribution function g(r) is calculated for a spherical region of radius Rgi(t), the radius of gyration of the distribution of “interstitial” atoms at time t. A more precise definition of the disordered region could be devised, but the qualitative features of g(r) would be unchanged.Google Scholar
15Foiles, S.Phys. Rev. B32 3409 (1985).CrossRefGoogle Scholar
16The center of the cascade is defined here as the centroid of the vacancy distribution at an early time in its development (t = 0.1 ps).Google Scholar
17The experimental values of Tm were used.Google Scholar
18Kim, S.J.Nicolet, M.A.Averback, R. S. and Peak, D.Phys. Rev. B37 38 (1988).CrossRefGoogle Scholar
19Averback, R. S.Benedek, R. and Merkle, K. L.Phys. Rev. B18 4156 (1978).CrossRefGoogle Scholar
20Jung, P.J. Nucl. Mater. 117 70 (1983).CrossRefGoogle Scholar
21Merkle, K. L. in Radiation Damage in Metals, edited by Peterson, N. L. and Harkness, S.D. (American Society for Metals, Metals Park, OH, 1976), p. 58.Google Scholar
22Guinan, M.W. and Kinney, J.H.J. Nucl. Mater. 103/1041319 (1981).CrossRefGoogle Scholar
23Wei, C. Y.Current, M. I. and Seidman, D. N.Philos. Mag. 44 459 (1981).CrossRefGoogle Scholar
24Pramanik, D. and Seidman, D. N.Nucl. Instr. and Meth. 209/210 453 (1983).CrossRefGoogle Scholar
25Grasse, D.Guerard, B. v. and Peisl, J.J. Nucl. Mater. 120 304 (1984).CrossRefGoogle Scholar
26English, C. A. and Jenkins, M.L.Mats. Science Forum 15-18 1003 (1987).CrossRefGoogle Scholar
27Kirk, M. A.Robertson, I. M.Jenkins, M. L.English, C. A.Black, T. J. and Vetrano, J. S.J. Nucl. Mater. 149 21 (1987).CrossRefGoogle Scholar
28Protasov, V. I. and Chudinov, V. G.Rad. Eff. 66 1 (1982).CrossRefGoogle Scholar
29Kapinos, V.G. and Platonov, P. A.Rad. Eff. 103 45 (1987).CrossRefGoogle Scholar
30Richards, P. M.Phys. Rev. B38 2727 (1988).CrossRefGoogle Scholar
31Burke, E.Broughton, J. R. and Gilmer, G. H.J. Chem. Phys. 89 1030 (1988).CrossRefGoogle Scholar
32Smalinskas, K.Robertson, I. M. and Averback, R. S. (unpublished) and Smalinskas, K. Master's Thesis, University of Illinois at Urbana, 1988.Google Scholar
33Flynn, C. P. and Averback, R. S.Phys. Rev. B38 7118 (1988); see also Z. Sroubek Appl. Phys. Lett. 45 849 (1984).CrossRefGoogle Scholar
33Lindhard, J.Scharff, M. and Schiott, H. E.Mat. Fys. Medd. Dan. Vid. Selsk. 33, No. 14, 1963.Google Scholar
35Faber, T. E. in Physics of Metals I., Electrons, edited by Ziman, J.M. (Cambridge University Press, Cambridge, 1969), p. 284.Google Scholar