O Runevall and N Sandberg 2009 J. Phys.: Condens. Matter 21 335401 doi:10.1088/0953-8984/21/33/335401
O Runevall and N Sandberg
Show affiliationsHelium retention and diffusion in molybdenum is studied on an atomistic scale with ab initio methods. The thermal stability of helium–vacancy clusters is quantified within the framework of density functional theory. Calculated helium emission rates are used to derive a desorption spectrum which is compared with experimental results. The agreement between the current calculations and available experiments is satisfactory except in the high temperature end of the spectrum. The current results indicate that above 1100 K He migration is assisted by lattice defects such as vacancies, rather than through interstitial diffusion.
66.30.Lw Diffusion of other defects
Soft matter, liquids and polymers
Issue 33 (19 August 2009)
Received 17 March 2009, in final form 3 June 2009
Published 24 July 2009
O Runevall and N Sandberg 2009 J. Phys.: Condens. Matter 21 335401
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