Highly Concentrated Palladium Hydrides/Deuterides; Theory
Accomplishments are reported in these areas: tight-binding molecular dynamics study of palladium; First-principles calculations and tight-binding molecular dynamics simulations of the palladium-hydrogen system; tight-binding studies of bulk properties and hydrogen vacancies in KBH{sub 4}; tight-binding study of boron structures; development of angular dependent potentials for Pd-H; and density functional and tight-binding calculations for the light-hydrides NaAlH4 and NaBH4
- Research Organization:
- George Mason Univ., Fairfax, VA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC)
- DOE Contract Number:
- FG02-07ER46425
- OSTI ID:
- 1116995
- Report Number(s):
- Final Report
- Country of Publication:
- United States
- Language:
- English
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