First-principles phase diagram of the Ce-Th system
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
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
generalized gradient approximation, crystal-structures, brillouin-zone, special points, alloy system, cerium, gpa, metals
IdentifiersURN: urn:nbn:se:kth:diva-23990DOI: 10.1103/PhysRevB.70.224210ISI: 000226111800036ScopusID: 2-s2.0-13844291254OAI: oai:DiVA.org:kth-23990DiVA: diva2:342689
QC 201005252010-08-102010-08-10Bibliographically approved