Investigation of helium at a Y2Ti2O7 nanocluster embedded in a BCC Fe matrix

Literature Information

Publication Date 2016-10-18
DOI 10.1039/C6CP05233A
Impact Factor 3.676
Authors

Thomas Danielson, Eric Tea


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Abstract

Nanostructured ferritic alloys (NFAs) are prime candidates for structural and first wall components of fission and fusion reactors. The main reason for this is their ability to effectively withstand high concentrations of the transmutation product helium. A high number density of oxide nanoclusters dispersed throughout a BCC Fe matrix act as trapping sites for helium and prevent its eventual delivery to high risk nucleation sites. The current study uses density functional theory to investigate the helium trapping mechanisms at the boundary between BCC iron and Y2Ti2O7, a common stoichiometry of the oxide nanoclusters in NFAs. The investigation is carried out on a structure matched oxide nanocluster that is embedded within a BCC Fe supercell. Investigation of the electronic structure and a mapping of the potential energy landscape reveals that the localized iono-covalent bonds present within the oxides create a potential energy-well within the metallically bonded BCC Fe matrix, so that trapping of helium at the oxide nanocluster is thermodynamically and kinetically favorable.

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Contents

Front/Back Matter

DOI: 10.1039/B0RP90011G

Contents pages

Other

DOI: 10.1039/JA99611BX011

Front cover

Cover

DOI: 10.1039/B1RP90001C

Front cover

Cover

DOI: 10.1039/B3RP90013D

Papers in future issues

Other

DOI: 10.1039/JA995100058N

News & Views

Paper

DOI: 10.1039/B008754H

Front cover

Cover

DOI: 10.1039/B1RP90006D

Feature Article

Paper

DOI: 10.1039/B006527G

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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