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First Principles Calculations of Helium Solution Energies in BCC Transition Metals

Published online by Cambridge University Press:  26 February 2011

François Willaime  and
Chu Chun FU
François Willaime
Affiliation:
francois.willaime@cea.fr, CEA, SRMP, CEA/Saclay, Gif-sur-Yvette, 91190, France, +33 1 69 08 43 49, +33 1 69 08 68 67
Chu Chun FU
Affiliation:
chuchun.fu@cea.fr, CEA/Saclay, Service de Recherches de Métallurgie Physique, Gif-sur-Yvette, 91191, France
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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.

Keywords

Hemetalsimulation
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 981: Symposium JJ – Structural and Refractory Materials for Fusion and Fission Technologies , 2006 , 0981-JJ05-04
Copyright
Copyright © Materials Research Society 2007

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References

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