First Principles Calculations of Helium Solution Energies in BCC Transition Metals

MRS Online Proceedings Library volume 981, Article number: 504 (2006) Cite this article

Abstract

Density functional theory calculations of the solution energies of helium in substitutional, tetrahedral and octahedral sites have been performed for all BCC transition metals: V, Nb, Ta, Cr, Mo, W and Fe. The effects of exchange correlation functional and of pseudopotential have been investigated in Fe; they are relatively small. The solution energies are found to be weakly dependent on the element for the substitutional site whereas for the interstitial sites they are much smaller in group V than in group VI and they decrease from 3d to 4d and 5d metals. As a result an inversion is observed from V, Nb and Ta - which tend to favor the interstitial site - to Mo and W, which favor the substitutional one, with an intermediate behavior for Cr and Fe. Finally, the results indicate that the tetrahedral site is always energetically more favorable than the octahedral one by 0.2 to 0.3 eV.

This is a preview of subscription content, access via your institution.

Access options

Buy single article

Instant access to the full article PDF.

US$ 39.95

Tax calculation will be finalised during checkout.

References

  1. 1.

    W.D. Wilson, C.L. Bisson and M.I. Baskes, Phys. Rev. B 24, 5616 (1981).

    CAS  Article  Google Scholar 

  2. 2.

    In Properties and interactions of Atomic Defects in Metals and Alloys, edited by H. Ullmaier, Landolt Börnstein, New Series Group III, Vol. 25 (Springer-Verlag, Berlin, 1991), Chap. 3, pp.380–437.

  3. 3.

    T. Seletskaia, Y. Osetsky, R. E. Stoller, and G. M. Stocks, J. Nucl. Mater. 351, 109 (2006).

    CAS  Article  Google Scholar 

  4. 4.

    W.D. Wilson and R.D. Johnson in Interatomic Potentials and Simulation of Lattice Defects, edited by P.C. Gehlen, J.R. Beeler Jr. and R.I. Jaffee, (Plenum, 1972), p. 375.

  5. 5.

    K. Morishita, R. Sugano, H. Iwakiri, N. Yoshida, and A. Kimura, Proc. 4th Pacific Rim Int. Conf. on Advanced Materials and Processing (The Japan Institute of Metals, 2001), pp.1395–1398.

  6. 6.

    T. Seletskaia, Y. Osetsky, R. E. Stoller, and G. M. Stocks, Phys. Rev. Lett. 94, 046403 (2005).

    Article  Google Scholar 

  7. 7.

    C.-C. Fu and F. Willaime, Phys. Rev. B 72, 064117 (2005).

    Article  Google Scholar 

  8. 8.

    C. S. Becquart and C. Domain, Phys. Rev. Lett. 97, 196402 (2006).

    Article  Google Scholar 

  9. 9.

    S. Baroni, A. Dal Corso, S. de Gironcoli, P. Giannozzi, C. Cavazzoni, G. Ballabio, S. Scandolo, G. Chiarotti, P. Focher, A. Pasquarello, K. Laasonen, A. Trave, R. Car, N. Marzari, A. Kokalj, http://www.pwscf.org/.

  10. 10.

    http://www.physics.rutgers.edu/~dhv/uspp/

  11. 11.

    L. Ventelon, B. Wirth and C. Domain, J. Nucl. Mater. 351, 119 (2006).

    CAS  Article  Google Scholar 

  12. 12.

    P. Söderlind, L. H. Yang, J. A. Moriarty, and J. M. Wills, Phys. Rev. B 61, 2579 (2000).

    Article  Google Scholar 

  13. 13.

    D. Nguyen-Manh, A. P. Horsfield, and S. L. Dudarev, Phys. Rev. B 73, 020101(R) (2006).

    Article  Google Scholar 

Download references

Author information

Affiliations

  1. Service de Recherches de Métallurgie Physique, CEA/Saclay, Gif-sur-Yvette, 91191, France

    François Willaime & Chu Chun Fu

Authors
  1. François Willaime
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Chu Chun Fu
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to François Willaime.

Rights and permissions

Reprints and Permissions

About this article

Cite this article

Willaime, F., Fu, C.C. First Principles Calculations of Helium Solution Energies in BCC Transition Metals. MRS Online Proceedings Library 981, 504 (2006). https://doi.org/10.1557/PROC-981-0981-JJ05-04

Download citation