Accession Number:

AD1096694

Title:

Density Functional Theory Studies of Hydrogen/Nitrogen Super-Saturation Mechanisms in Transition Metals and Metal Hydrides/Nitrides

Descriptive Note:

Technical Report,01 Aug 2016,31 Jul 2019

Corporate Author:

Colorado School of Mines Golden United States

Report Date:

2019-10-29

Pagination or Media Count:

36.0

Abstract:

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.

Subject Categories:

  • Physical Chemistry

Distribution Statement:

APPROVED FOR PUBLIC RELEASE