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Title: 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
Authors:
Publication Date:
OSTI Identifier:
1116995
Report Number(s):
Final Report
DOE Contract Number:
FG02-07ER46425
Resource Type:
Technical Report
Research Org:
George Mason University
Sponsoring Org:
USDOE; USDOE Office of Science (SC)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 08 HYDROGEN