Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 125, Issue 44, Pages 24328-24339Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.1c08070
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Funding
- Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy
- Julich Center for Neutron Sciences
- ORNL
- U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Science and Engineering Division
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Barium hydride exhibits exceptional ionic transport properties at high temperatures, with a structural phase transition converting it into a fast ionic conductor through the introduction of disorder, deuterium site splitting, and dynamic structural fluctuations. Neutron scattering techniques and vibrational spectroscopy provide insights into the interplay between structure and dynamics governing the rare conduction process of hydride ions in solid-state materials.
Solid-state ionic conductors that exhibit pure ionic transport of hydride anions are rare. In this study, we investigate two alkaline earth metal hydrides, barium hydride and calcium hydride, using neutron scattering techniques to understand how the local atomic environment plays a role in the diffusion of hydride ions. At high temperatures, barium hydride exhibits exceptional transport properties with ionic conductivities that are higher than those of many of the typical proton and oxide ion conductors in use today. Total neutron scattering and pair distribution function analysis reveal how a structural phase transition converts barium hydride from a modest ionic conductor into a fast ionic conductor through the introduction of disorder, deuterium site splitting, and dynamic structural fluctuations. Furthermore, neutron vibrational spectroscopy is employed to probe changes in the temperature evolution of the lattice dynamics and local energy landscape. These results improve our fundamental knowledge of the interplay between structure and dynamics governing a rare conduction process of hydride ions in solid-state materials.
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