Doping α-Al2O3 to reduce its hydrogen permeability: thermodynamic assessment of hydrogen defects and solubility from first principles

Doping α-Al2O3 to reduce its hydrogen permeability: thermodynamic assessment of hydrogen defects and solubility from first principles

© 2019 Acta Materialia Inc. This paper assesses the role of doping on the hydrogen permeability and electronic properties of α-Al 2 O 3 . Formation energies of intrinsic and extrinsic defects in α-Al 2 O 3 were calculated using density functional theory. Using these energies as input, a thermodynami...

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Main Authors: Somjit, Vrindaa (Author), Yildiz, Bilge (Author)
Other Authors: Massachusetts Institute of Technology. Laboratory for Electrochemical Interfaces (Contributor), Massachusetts Institute of Technology. Department of Materials Science and Engineering (Contributor), Massachusetts Institute of Technology. Department of Nuclear Science and Engineering (Contributor)
Format: Article
Language:English
Published: Elsevier BV, 2020-08-24T15:00:48Z.
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