Ab initio investigation of helium in Y2Ti2O7: Mobility and effects on mechanical properties

Oxide nanoclusters (NCs) in nanostructured ferritic alloys (NFAs) are known to be efficient trapping sites for the transmutation product helium. In this study, the migration barriers and potential energy surfaces of helium in Y2Ti2O7 are presented to explain the mobility of helium through oxide NCs...
Ausführliche Beschreibung

Oxide nanoclusters (NCs) in nanostructured ferritic alloys (NFAs) are known to be efficient trapping sites for the transmutation product helium. In this study, the migration barriers and potential energy surfaces of helium in Y2Ti2O7 are presented to explain the mobility of helium through oxide NCs and shed light on the accumulation of helium and the trapping mechanisms of the oxides. A complex tunnel-shaped potential energy surface is identified and gives rise to relatively large migration barriers. Subsequently, the effect of helium accumulation on the mechanical properties of Y2Ti2O7 oxide nanoclusters is investigated and it is shown that the mechanical properties of the oxide do not significantly degrade as helium accumulates. Ausführliche Beschreibung