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

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 H/N 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 nitride/hydride formation as function of alloy composition, iii) implications of dissolution energetics on solubilities, diffusivities, plasticity and mechanical properties.

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Document Details

Document Type
Technical Report
Publication Date
Oct 29, 2019
Accession Number
AD1096694

Entities

People

  • Diego A Gómez-Gualdrón
  • Jennifer Wilcox

Organizations

  • Colorado School of Mines

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Air Force
  • Air Force Research Laboratories
  • Band Structures
  • Bioengineering
  • Bulk Modulus
  • D Band
  • Density Functional Theory
  • Elastic Properties
  • Energy Bands
  • Engineering
  • Equations
  • Fermi Levels
  • Frequency
  • Heat Of Activation
  • Mechanical Properties
  • Plastic Deformation
  • Transition Metals

Readers

  • Aquatic Ecology
  • Materials Science and Engineering.
  • Quantum Chemistry

Technology Areas

  • Microelectronics
  • Microelectronics - Graphene