Density-functional study of Zr-based actinide alloys
2009 (English)In: Journal of Nuclear Materials, ISSN 0022-3115, E-ISSN 1873-4820, Vol. 385, no 1, 68-71 p.Article in journal (Refereed) Published
Density-functional formalism is applied to study the phase equilibria in the U-Zr system. The obtained ground-state properties of the gamma (bcc) and delta (02) phases are in good agreement with experimental data. The decomposition curve for the gamma-based U-Zr solutions is calculated. We argue that stabilization of the delta-UZr2 phase relative to the alpha-Zr (hcp) structure is due to an increase of the Zr d-band occupancy that occurs when U is alloyed with Zr.
Place, publisher, year, edition, pages
2009. Vol. 385, no 1, 68-71 p.
phase, transition, zirconium, gradient, approximation, calorimetry, delta-uzr2, stability, enthalpy, energy
IdentifiersURN: urn:nbn:se:kth:diva-18306DOI: 10.1016/j.jnucmat.2008.09.029ISI: 000264674600022ScopusID: 2-s2.0-60849127573OAI: oai:DiVA.org:kth-18306DiVA: diva2:336352
QC 201005252010-08-052010-08-052011-01-31Bibliographically approved