Ab initio calculations of the uranium-hydrogen system: Thermodynamics, hydrogen saturation of α-U and phase-transformation to UH3

Acta Materialia

Volumn 58, Issue 3, 2010, Pages 1045-1055

  Taylor, Christopher D ^a   Lookman, Turab ^a   Lillard, R Scott ^a  

^a LOS ALAMOS NATIONAL LABORATORY   (United States)

Author keywords

Density functional theory; Hydrides; Phase transformation; Thermodynamics; Uranium

Indexed keywords

AB INITIO CALCULATIONS; COMPUTATIONAL GROUP THEORY; DECOMPOSITION TEMPERATURE; DFT CALCULATION; HYDRIDE FORMATION; HYDRIDING; HYDROGEN SATURATION; HYDROGEN SYSTEM; KINETIC BARRIER; METASTABILITIES; PHASE TRANSFORMATION; STABLE PHASE; TOTAL ENERGY; TOTAL ENERGY CALCULATION;

ALGEBRA; COMPUTATION THEORY; FLUORINE CONTAINING POLYMERS; HYDRIDES; HYDROGEN; PROBABILITY DENSITY FUNCTION; SULFUR COMPOUNDS; THERMODYNAMICS; TRANSURANIUM ELEMENTS; URANIUM;

DENSITY FUNCTIONAL THEORY;

EID: 72449128700     PISSN: 13596454     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.actamat.2009.10.021     Document Type: Article

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