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First-principles phase diagram of the Ce-Th system
KTH, Superseded Departments, Materials Science and Engineering.
KTH, Superseded Departments, Materials Science and Engineering.ORCID iD: 0000-0003-2832-3293
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2004 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 70, no 22Article in journal (Refereed) Published
Abstract [en]

Ab initio total energy calculations based on the exact muffin-tin orbitals (EMTO) theory are used to determine the high pressure and low-temperature phase diagram of Ce and Th metals as well as the Ce43Th57 disordered alloy. The compositional disorder for the alloy is treated in the framework of the coherent potential approximation. The equation of state for Ce, Th, and Ce43Th57 has been calculated up to 1 Mbar in good comparison with experimental data: upon compression the Ce-Th system undergoes crystallographic phase transformation from a fcc to a body-centered-tetragonal structure and the transition pressure increases with Th content in the alloy.

Place, publisher, year, edition, pages
2004. Vol. 70, no 22
Keyword [en]
generalized gradient approximation, crystal-structures, brillouin-zone, special points, alloy system, cerium, gpa, metals
Identifiers
URN: urn:nbn:se:kth:diva-23990DOI: 10.1103/PhysRevB.70.224210ISI: 000226111800036Scopus ID: 2-s2.0-13844291254OAI: oai:DiVA.org:kth-23990DiVA: diva2:342689
Note
QC 20100525Available from: 2010-08-10 Created: 2010-08-10 Last updated: 2017-12-12Bibliographically approved

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Vitos, Levente

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