About: Ab-initio calculations and Phase Diagram Assessments of An-Al Systems (An = U, Np, Pu)

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An Entity of Type : http://linked.opendata.cz/ontology/domain/vavai/Vysledek, within Data Space : linked.opendata.cz associated with source document(s)

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	The enthalpies of formation of binary intermetallic Compounds AnAl(n) (n = 2, 3, 4. An = U, Np, Pu) were assessed from first principle calculations of total energies performed Using full potential APW + lo technique within density functional theory (WIEN2k). The substantial contribution to entropies, S-298, arising from lattice vibrations was calculated by direct method within harmonic crystal approximation (Phonon software + VASP for obtaining Hellmann-Feynman forces). The electronic heat capacity and the corresponding contribution to entropy were estimated from the density of states at Fermi level obtained from electronic structure calculations. The phase diagrams of the relevant systems An-Al were calculated based on the thermodynamic data assessed from ab-initio Calculations, known equilibrium and calorimetry data by employing the FactSage program. The enthalpies of formation of binary intermetallic Compounds AnAl(n) (n = 2, 3, 4. An = U, Np, Pu) were assessed from first principle calculations of total energies performed Using full potential APW + lo technique within density functional theory (WIEN2k). The substantial contribution to entropies, S-298, arising from lattice vibrations was calculated by direct method within harmonic crystal approximation (Phonon software + VASP for obtaining Hellmann-Feynman forces). The electronic heat capacity and the corresponding contribution to entropy were estimated from the density of states at Fermi level obtained from electronic structure calculations. The phase diagrams of the relevant systems An-Al were calculated based on the thermodynamic data assessed from ab-initio Calculations, known equilibrium and calorimetry data by employing the FactSage program. (en)
Title	Ab-initio calculations and Phase Diagram Assessments of An-Al Systems (An = U, Np, Pu) Ab-initio calculations and Phase Diagram Assessments of An-Al Systems (An = U, Np, Pu) (en)
skos:prefLabel	Ab-initio calculations and Phase Diagram Assessments of An-Al Systems (An = U, Np, Pu) Ab-initio calculations and Phase Diagram Assessments of An-Al Systems (An = U, Np, Pu) (en)
skos:notation	RIV/60461373:22310/10:00023001!RIV11-MSM-22310___
http://linked.open...avai/riv/aktivita	Z
http://linked.open...avai/riv/aktivity	Z(MSM6046137302)
http://linked.open...iv/cisloPeriodika	1-3
http://linked.open...vai/riv/dodaniDat	2011
http://linked.open...aciTvurceVysledku	Sedmidubský, David
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Vysoká škola chemicko-technologická v Praze / Fakulta chemické technologie
http://linked.open...dnocenehoVysledku	245104
http://linked.open...ai/riv/idVysledku	RIV/60461373:22310/10:00023001
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	intermetallic compounds; crystal structures; alloys; enthalpies; PuAl3; UAl2 (en)
http://linked.open.../riv/klicoveSlovo	crystal structures alloys intermetallic compounds PuAl3 UAl2 enthalpies
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[AE5859BE6667]
http://linked.open...i/riv/nazevZdroje	Journal of nuclear materials
http://linked.open...in/vavai/riv/obor	CA
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...UplatneniVysledku	2010
http://linked.open...v/svazekPeriodika	397
http://linked.open...iv/tvurceVysledku	Souček, Pavel Sedmidubský, David Konings, R. J. M.
http://linked.open...ain/vavai/riv/wos	000275132000001
http://linked.open...n/vavai/riv/zamer	Preparation and research of functional materials and material technologies using micro- and nanoscopic methods
issn	0022-3115
number of pages	7 (xsd:int)
http://localhost/t...ganizacniJednotka	22310
is http://linked.open...avai/riv/vysledek of	Ab-initio calculations and Phase Diagram Assessments of An-Al Systems (An = U, Np, Pu) Ab-initio calculations and Phase Diagram Assessments of An-Al Systems (An = U, Np, Pu) Ab-initio calculations and Phase Diagram Assessments of An-Al Systems (An = U, Np, Pu)

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