Deuterium occupation of interatomic hole sites in Ni67Zr33 amorphous alloy

Itoh, K.; Saida, J.; Barney, E. R.; Hannon, A. C.

Abstract

The occupation of interatomic hole sites by deuterium in a deuterated Ni67Zr33 amorphous alloy was investigated using diffraction measurements and a combination of reverse Monte Carlo and molecular dynamics simulation techniques. The results show that deuterium atoms occupy various types of polyhedral hole sites, as well as tetrahedral ones. The occupation by a deuterium atom of a tetrahedral hole site causes volume expansion, but that of a larger polyhedral hole site does not cause a substantial change in the volume. Each deuterium atom is chemically bonded with 4–6 metal atoms, even for a larger polyhedral hole formed by seven or more metal atoms.

Citation

Itoh, K., Saida, J., Barney, E. R., & Hannon, A. C. (2023). Deuterium occupation of interatomic hole sites in Ni67Zr33 amorphous alloy. Journal of Alloys and Compounds, 961, Article 171094. https://doi.org/10.1016/j.jallcom.2023.171094

• Journal Article Type: Article
• Acceptance Date: Jun 20, 2023
• Online Publication Date: Jun 22, 2023
• Publication Date: Oct 25, 2023
• Deposit Date: Jul 10, 2023
• Publicly Available Date: Jun 23, 2024
• Journal: Journal of Alloys and Compounds
• Print ISSN: 0925-8388
• Electronic ISSN: 1873-4669
• Publisher: Elsevier
• Peer Reviewed: Peer Reviewed
• Volume: 961
• Article Number: 171094
• DOI: https://doi.org/10.1016/j.jallcom.2023.171094
• Keywords: Amorphous materials; Hydrogen-absorbing materials; Atomic-scale structure; Neutron diffraction; X-ray diffraction
• Public URL: https://nottingham-repository.worktribe.com/output/22953843
• Publisher URL: https://www.sciencedirect.com/science/article/pii/S0925838823023976
• Additional Information: This article is maintained by: Elsevier; Article Title: Deuterium occupation of interatomic hole sites in Ni67Zr33 amorphous alloy; Journal Title: Journal of Alloys and Compounds; CrossRef DOI link to publisher maintained version: https://doi.org/10.1016/j.jallcom.2023.171094; Content Type: article; Copyright: © 2023 Elsevier B.V. All rights reserved.