A comparative study on hydrogen diffusion in amorphous and crystalline metals using a molecular dynamics simulation
- A comparative study on hydrogen diffusion in amorphous and crystalline metals using a molecular dynamics simulation
- 이병문; 이병주
- Hydrogen Diffusion; Amorphous; Molecular dynamics
- Issue Date
- Metallurgical and materials transactions. A, Physical metallurgy and materials science
- VOL 45, NO 6, 2906-2915
- A comparative study on hydrogen diffusion in amorphous and simple crystalline structures has
been carried out using molecular dynamics simulations. The Cu-Zr bulk metallic glass (BMG)
system is selected as the model material and a modified embedded-atom method (MEAM)
interatomic potential for the Cu-Zr-H ternary system is developed for the atomistic simulation.
It is found that the diffusivity of hydrogen in amorphous alloys is lower than that in open
structured crystals but higher than that in close-packed crystals. The hydrogen diffusion in
amorphous alloys is strongly hydrogen concentration dependent compared to crystals,
increasing as the hydrogen content increases, and the Arrhenius plot of hydrogen diffusion in
amorphous alloys shows an upward curvature. The reasons to rationalize all the findings are
discussed based on the variety of energy state and migration energy barrier for interstitial sites in amorphous alloys.
- Appears in Collections:
- KIST Publication > Article
- Files in This Item:
There are no files associated with this item.
- RIS (EndNote)
- XLS (Excel)
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.