First-principles studies of phase stability and the structural and dynamical properties of metal hydrides
This report discusses the following topics: calculation of the Structural Properties of Yttrium; dynamical and pairing properties of {alpha}-YH{chi}; electronic and structural properties of YH{sub 2} and YH{sub 3}; phase diagram of hydrogen on Ru(000); peierls distortion in hexagonal YH{sub 3}; and study of hydrogen in niobium and palladium.
- Research Organization:
- Georgia Inst. of Tech., Atlanta, GA (United States). School of Physics
- Sponsoring Organization:
- DOE; USDOE, Washington, DC (United States)
- DOE Contract Number:
- FG05-90ER45431
- OSTI ID:
- 7156405
- Report Number(s):
- DOE/ER/45431-2; ON: DE92040855
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
36 MATERIALS SCIENCE
360602 -- Other Materials-- Structure & Phase Studies
665000* -- Physics of Condensed Matter-- (1992-)
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
CHEMICAL REACTIONS
CHEMISORPTION
CRYSTAL STRUCTURE
DIAGRAMS
DOCUMENT TYPES
ELECTRONIC STRUCTURE
ELEMENTS
HYDRIDES
HYDROGEN COMPOUNDS
METALS
PHASE DIAGRAMS
PHASE STABILITY
PLATINUM METALS
PROGRESS REPORT
RUTHENIUM
SEPARATION PROCESSES
SORPTION
STABILITY
TRANSITION ELEMENT COMPOUNDS
TRANSITION ELEMENTS
YTTRIUM COMPOUNDS
YTTRIUM HYDRIDES
360602 -- Other Materials-- Structure & Phase Studies
665000* -- Physics of Condensed Matter-- (1992-)
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
CHEMICAL REACTIONS
CHEMISORPTION
CRYSTAL STRUCTURE
DIAGRAMS
DOCUMENT TYPES
ELECTRONIC STRUCTURE
ELEMENTS
HYDRIDES
HYDROGEN COMPOUNDS
METALS
PHASE DIAGRAMS
PHASE STABILITY
PLATINUM METALS
PROGRESS REPORT
RUTHENIUM
SEPARATION PROCESSES
SORPTION
STABILITY
TRANSITION ELEMENT COMPOUNDS
TRANSITION ELEMENTS
YTTRIUM COMPOUNDS
YTTRIUM HYDRIDES