Multi-scale modeling of self-irradiation effects in plutonium alloys – Molecular dynamic simulations results


The plutonium α decay leads to the formation of numerous point defects in the metal structure. The multi-scale modeling of self-irradiation effects in plutonium alloys needs a quantitative knowledge of defects population properties. In this work, we initiated a parametric study of molecular dynamics displacement cascade simulations to get properties of defects microstructure such as number of point defects, number and size of clusters, spatial repartition and spatial expansion of the cascade. These data constitute some of the input parameters for the mesoscopic scale simulations. First results obtained for two 2 keV energy cascades simulations are presented and discussed.


  1. 1

    O. Chebotarev, O. Utkina, Plutonium and Other Actinides, North-Holland Publishing Company, 599 (1976).

    Google Scholar 

  2. 2

    W.G. Wolfer, Los Alamos Science 26, 275–285 (2000).

    Google Scholar 

  3. 3

    B. Oudot, PhD Thesis, Universite de Franche-Comté, Besançon, France (2005).

  4. 4

    N. Baclet, P. Faure, G. Rosa, B. Ravat, L. Jolly, B. Oudot, L. Berlu, V. Klosek, J.L. Flament and G. Jomard, “Understanding and predicting self-irradiation effects in plutonium alloys: A coupled experimental and theoretical approach”, submitted (2005).

  5. 5

    G. Robert, A. Pasturel and B. Siberchicot, Phys. Rev. B 68, 75109 (2003).

    Article  Google Scholar 

  6. 6

    M.S. Daw and M.I. Baskes, Phys. Rev. B 29, 6643 (1984).

    Article  Google Scholar 

  7. 7

    P. Pochet, Nucl. Instr. and Meth. in Phys. Res. B 202, 82 (2003).

    CAS  Article  Google Scholar 

  8. 8

    M.I. Baskes, Phys. Rev. B 62, 15532 (2000).

    CAS  Article  Google Scholar 

  9. 9

    G. Jomard et al., private communication (2005).

  10. 10

    W.D. Wilson, L.G. Haggmark and J.P. Biersack, Phys. ReV. B 15, 2458 (1977).

    CAS  Article  Google Scholar 

  11. 11

    F. Birch, J. Geophys. Res. 57 (2), 227 (1952).

    CAS  Article  Google Scholar 

  12. 12

    Ph. Faure, V. Klosek, C. Genestier, N. Baclet, S. Heathman and P. Normile, “Structural investigation of δ-stabilized plutonium alloys under pressure”, this conference.

  13. 13

    D.J. Bacon, F. Gao, Yu.N. Osetsky, J. Nucl. Mat. 276, 1 (2000).

    CAS  Article  Google Scholar 

  14. 14

    M.R. Sorensen and A. F. Voter, J. Chem. Phys. 112, 9599 (2000).

    CAS  Article  Google Scholar 

Download references

Author information



Corresponding author

Correspondence to L. Berlu.

Rights and permissions

Reprints and Permissions

About this article

Cite this article

Berlu, L., Rosa, G., Faure, P. et al. Multi-scale modeling of self-irradiation effects in plutonium alloys – Molecular dynamic simulations results. MRS Online Proceedings Library 893, 8930504 (2005).

Download citation