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Density-functional study of Zr-based actinide alloys
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.ORCID iD: 0000-0003-2832-3293
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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
Abstract [en]

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.
Keyword [en]
phase, transition, zirconium, gradient, approximation, calorimetry, delta-uzr2, stability, enthalpy, energy
URN: urn:nbn:se:kth:diva-18306DOI: 10.1016/j.jnucmat.2008.09.029ISI: 000264674600022ScopusID: 2-s2.0-60849127573OAI: diva2:336352
QC 20100525Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2011-01-31Bibliographically approved

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