Density Functional Theory Studies of Hydrogen/Nitrogen Super-Saturation Mechanisms in Transition Metals and Metal Hydrides/Nitrides
Technical Report,01 Aug 2016,31 Jul 2019
Colorado School of Mines Golden United States
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This final report summarizes insights obtained during from DFT calculations on the dissolution of atomic species H, N in defect-free and defected lattices of pure metals and alloys at HN loadings spanning under- to super-saturation conditions. These insights includes i relationships between dissolution energies and geometry, atomic composition and electronic structure of binding sites, ii elucidation of conditions leading to nitridehydride formation as function of alloy composition, iii implications of dissolution energetics on solubilities, diffusivities, plasticity and mechanical properties.
- Physical Chemistry