We found a match
Your institution may have rights to this item. Sign in to continue.
- Title
First-Principles Calculations of Hydrogen Trapping Energy on Incoherent Interfaces of Aluminum Alloys.
- Authors
Masatake Yamaguchi; Ken-ichi Ebihara; Tomohito Tsuru; Mitsuhiro Itakura
- Abstract
We attempted to calculate the hydrogen trapping energies at the incoherent interfaces of MgZn2 precipitates and Mg2Si crystallites in aluminum alloys from first-principles calculations. Since the unit cell containing the incoherent interface does not satisfy the periodic boundary condition, resulting in a discontinuity of crystal blocks, the hydrogen trapping energy was calculated in a region far from the discontinuity (vacuum) region. We found considerable trapping energies for hydrogen atoms at the incoherent interfaces consisting of assumed atomistic arrangement. We also conducted preliminary calculations of the reduction in the cohesive energy by hydrogen trapping on the incoherent interfaces of Mg2Si in the aluminum matrix.
- Subjects
HYDROGEN as fuel; UNIT cell; ALUMINUM alloys; HYDROGEN atom
- Publication
Materials Transactions, 2023, Vol 64, Issue 11, p2553
- ISSN
1345-9678
- Publication type
Article
- DOI
10.2320/matertrans.MT-M2023106