Ab‑initio study of the transition pathways for single and double interstitial solute (H, N, O, H‑H, N‑N, and O‑O) within bcc refractory metals (Mo and Nb)

Simple item page
dc.contributor.authorQuarshie, Henry Elorm
dc.contributor.authorMartin, Henry
dc.contributor.authorAbavare, Eric Kwabena Kyeh
dc.contributor.authorContinenza, Alessandra
dc.contributor.orcid0000-0003-0173-1238
dc.date.accessioned2024-12-18T09:00:42Z
dc.date.available2024-12-18T09:00:42Z
dc.date.issued2024-11
dc.descriptionThis article is published by Springer 2024, and is also available at https://doi.org/10.1557/s43580-024-01028-3
dc.description.abstractTransition pathways of single (Hydrogen (H), Nitrogen (N), and Oxygen (O)) and double (H-H, N-N and O-O) interstitial solutes within bcc refractory metals (molybdenum (Mo) and niobium (Nb)) were investigated. This work is crucial for understanding how atmospheric gases, rich in H, O, and N, interact with metals. Ab-initio calculations for equilibrium and structural parameters, dissolution energetics, charge transfers, minimum energy path, and difusion coefcients were performed. Single solutes exhibited preferential occupancy sites, with H favoring tetrahedral sites (t-sites), N preferring octahedral sites (o-sites), and O showing material-dependent behavior. The energy barriers for single solute difusion ranged from 0.10 to 1.34 eV, aligning with experimental fndings. Double interstitial solutes signifcantly reduced activation energies (Ea), leading to faster difusion for all confgurations except for MoO. This efect is due to the second solute’s infuence on repulsive/attractive forces and local lattice relaxations, altering preferred difusion pathways.
dc.description.sponsorshipKNUST
dc.identifier.uri10.1557/s43580-024-01028-3
dc.identifier.urihttps://ir.knust.edu.gh/handle/123456789/16055
dc.language.isoen
dc.publisherSpringer
dc.titleAb‑initio study of the transition pathways for single and double interstitial solute (H, N, O, H‑H, N‑N, and O‑O) within bcc refractory metals (Mo and Nb)
dc.typeArticle
Files
Original bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
Ab‑initio study of the transition pathways for single and double.pdf
Size:
1.71 MB
Format:
Adobe Portable Document Format
Description:
Download
License bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
license.txt
Size:
1.71 KB
Format:
Item-specific license agreed to upon submission
Description:
Download
Collections
Articles