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Helium-vacancy cluster in a single bcc iron crystal lattice
1NES-High Temperature Materials, Paul Scherrer Institute, Villigen PSI, Switzerland.
Abstract:
The properties of the cluster He(n)V, an iron vacancy with an increasing number of He atoms, is studied with molecular statics and molecular dynamics simulations. A study of the binding energy of the self-interstitial atom (SIA) and the He, shows that from n = 6 the He(n)V cluster is stable and cannot shrink anymore, and from n = 16 the He(n)V(2) cluster is stabilized by the emission of SIA in the form of a (110) dumbbell. Calculation of the pressure exercised by the He(n)V cluster shows local peak normal stress and shear stress values up to 9 GPa and 4 GPa, respectively. The local configurations of He(n)V suggest that with increasing helium content, a high symmetry configuration close to a face centered cubic lattice is formed.
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