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Ab initio calculations of the uranium–hydrogen system / Christopher D. Taylor in Acta materialia, Vol. 58 N° 3 (Fevrier 2010) 

Public ISBD [article]  in Acta materialia > Vol. 58 N° 3 (Fevrier 2010) . - pp. 1045-1055 Titre : Ab initio calculations of the uranium–hydrogen system : thermodynamics, hydrogen saturation of α-U and phase-transformation to UH3 Type de document : texte imprimé Auteurs : Christopher D. Taylor, Auteur ; Turab Lookman, Auteur ; R. Scott Lillard Article en page(s) : pp. 1045-1055 Note générale : Métallurgie Langues : Anglais (eng) Mots-clés : Hydrides  Thermodynamics  Density  functional  theory  Uranium  Phase  transformation Index. décimale : 669 Métallurgie Résumé : Total energy calculations based on density functional theory (DFT) have been performed for various uranium–hydrogen configurations relevant to the uranium hydriding reaction. Herein, we investigate the transformation of the supersaturated α-U lattice to the α-UH3 lattice, where α-UH3 is believed to be a precursor to the formation of β-UH3, the stable phase of UH3. The total energy DFT calculations for α- and β-UH3 were validated by comparing the predicted and measured decomposition temperatures of the hydride at standard pressure. Calculated energies also confirm the metastability of α-UH3 vs. β-UH3. Computational group theory and DFT calculations elucidate this transition, and indicate that the transformation itself is kinetically facile. On the basis of this work, it is proposed that the formation of the volume-expanded, H-saturated α-U phase is the primary kinetic barrier to hydride formation. DEWEY : 669 ISSN : 1359-6454 En ligne : http://www.sciencedirect.com/science?_ob=PublicationURL&_tockey=%23TOC%235556%23 [...] [article] Ab initio calculations of the uranium–hydrogen system : thermodynamics, hydrogen saturation of α-U and phase-transformation to UH3 [texte imprimé] / Christopher D. Taylor, Auteur ; Turab Lookman, Auteur ; R. Scott Lillard . - pp. 1045-1055. Métallurgie Langues : Anglais (eng) in Acta materialia > Vol. 58 N° 3 (Fevrier 2010) . - pp. 1045-1055 Mots-clés : Hydrides  Thermodynamics  Density  functional  theory  Uranium  Phase  transformation Index. décimale : 669 Métallurgie Résumé : Total energy calculations based on density functional theory (DFT) have been performed for various uranium–hydrogen configurations relevant to the uranium hydriding reaction. Herein, we investigate the transformation of the supersaturated α-U lattice to the α-UH3 lattice, where α-UH3 is believed to be a precursor to the formation of β-UH3, the stable phase of UH3. The total energy DFT calculations for α- and β-UH3 were validated by comparing the predicted and measured decomposition temperatures of the hydride at standard pressure. Calculated energies also confirm the metastability of α-UH3 vs. β-UH3. Computational group theory and DFT calculations elucidate this transition, and indicate that the transformation itself is kinetically facile. On the basis of this work, it is proposed that the formation of the volume-expanded, H-saturated α-U phase is the primary kinetic barrier to hydride formation. DEWEY : 669 ISSN : 1359-6454 En ligne : http://www.sciencedirect.com/science?_ob=PublicationURL&_tockey=%23TOC%235556%23 [...]

Ab initio calculations of the uranium–hydrogen system / Christopher D. Taylor in Acta materialia, Vol. 58 N° 3 (Fevrier 2010) 

Public ISBD [article]  in Acta materialia > Vol. 58 N° 3 (Fevrier 2010) . - pp. 1045–1055 Titre : Ab initio calculations of the uranium–hydrogen system : Thermodynamics, hydrogen saturation of α-U and phase-transformation to UH3 Type de document : texte imprimé Auteurs : Christopher D. Taylor, Auteur ; Turab Lookman, Auteur ; R. Scott Lillard, Auteur Année de publication : 2011 Article en page(s) : pp. 1045–1055 Note générale : Métallurgie Langues : Anglais (eng) Mots-clés : Hydrides  Thermodynamics  Density  functional  theory  Uranium  Phase  transformation Résumé : Total energy calculations based on density functional theory (DFT) have been performed for various uranium–hydrogen configurations relevant to the uranium hydriding reaction. Herein, we investigate the transformation of the supersaturated α-U lattice to the α-UH3 lattice, where α-UH3 is believed to be a precursor to the formation of β-UH3, the stable phase of UH3. The total energy DFT calculations for α- and β-UH3 were validated by comparing the predicted and measured decomposition temperatures of the hydride at standard pressure. Calculated energies also confirm the metastability of α-UH3 vs. β-UH3. Computational group theory and DFT calculations elucidate this transition, and indicate that the transformation itself is kinetically facile. On the basis of this work, it is proposed that the formation of the volume-expanded, H-saturated α-U phase is the primary kinetic barrier to hydride formation. DEWEY : 669 ISSN : 1359-6454 En ligne : http://www.sciencedirect.com/science/article/pii/S1359645409007101 [article] Ab initio calculations of the uranium–hydrogen system : Thermodynamics, hydrogen saturation of α-U and phase-transformation to UH3 [texte imprimé] / Christopher D. Taylor, Auteur ; Turab Lookman, Auteur ; R. Scott Lillard, Auteur . - 2011 . - pp. 1045–1055. Métallurgie Langues : Anglais (eng) in Acta materialia > Vol. 58 N° 3 (Fevrier 2010) . - pp. 1045–1055 Mots-clés : Hydrides  Thermodynamics  Density  functional  theory  Uranium  Phase  transformation Résumé : Total energy calculations based on density functional theory (DFT) have been performed for various uranium–hydrogen configurations relevant to the uranium hydriding reaction. Herein, we investigate the transformation of the supersaturated α-U lattice to the α-UH3 lattice, where α-UH3 is believed to be a precursor to the formation of β-UH3, the stable phase of UH3. The total energy DFT calculations for α- and β-UH3 were validated by comparing the predicted and measured decomposition temperatures of the hydride at standard pressure. Calculated energies also confirm the metastability of α-UH3 vs. β-UH3. Computational group theory and DFT calculations elucidate this transition, and indicate that the transformation itself is kinetically facile. On the basis of this work, it is proposed that the formation of the volume-expanded, H-saturated α-U phase is the primary kinetic barrier to hydride formation. DEWEY : 669 ISSN : 1359-6454 En ligne : http://www.sciencedirect.com/science/article/pii/S1359645409007101