Theoretical investigations of hydrogen absorption in the A15 intermetallics Ti3Sb and Ti3Ir

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2021-MillerGordon-TheoreticalInvestigations.pdf (1.78 MB)

Date

2021-10-18

Authors

Miller, Gordon
Dissanayaka Mudiyanselage, Ranuri S.
Xie, Weiwei

Publisher

De Gruyter

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Authors

Miller, Gordon

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Organizational Units

Chemistry

Organizational Unit

Ames Laboratory

Organizational Unit

Department

ChemistryAmes Laboratory

Abstract

Ti3Sb and Ti3Ir adopt the A15 (Cr3Si type) structure and are reported to incorporate hydrogen atoms to an extent, respectively, of Ti3SbH∼3 and Ti3IrH3.8. First-principles electronic structure calculations were performed to identify factors contributing to the difference in maximum hydrogen composition for these two intermetallic compounds. Relative energies and changes in energy densities of states and crystal orbital Hamilton populations upon H insertion in the intermetallic compounds were examined. In both compounds, hydrogen atoms are attracted to [Ti4] tetrahedral interstitial sites over any others. The natures of metal-hydrogen and metalloid-hydrogen bonding and the effects of hydrogen insertion on metal-metal and metal-metalloid bonding have an influence on the maximum hydrogen contents for Ti3Sb and Ti3Ir.

Comments

This article is published as Miller, Gordon J., Ranuri S. Dissanayaka Mudiyanselage, and Weiwei Xie. "Theoretical investigations of hydrogen absorption in the A15 intermetallics Ti3Sb and Ti3Ir." Zeitschrift für Naturforschung B 76, no. 10-12 (2021): 819-826. DOI: 10.1515/znb-2021-0137 Copyright 2021 Gordon J. Miller et al. Attribution 4.0 International (CC BY 4.0) Posted with permission.