Deuterium occupation of interatomic hole sites in Ni(67)Zr(33 )amorphous alloy

The occupation of interatomic hole sites by deuterium in a deuterated Ni67Zr33 amorphous alloy was in-vestigated using diffraction measurements and a combination of reverse Monte Carlo and molecular dy-namics 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.& COPY; 2023 Elsevier B.V. All rights reserved.