Phase transitions in Am0.5Cm0.5 binary alloy
2006 (English)In: Mater Res Soc Symp Proc, 2006, 233-246 p.Conference paper (Refereed)
We have studied the crystal structures of the Am0.5Cm 0.5 (AmCm) binary alloy under high pressure by means of first-principles self-consistent total-energy calculations using the generalized gradient approximation (GGA) for the density functional theory (DFT). The virtual crystal approximation (VCA) is used for the description of the alloy system. In the present study, we investigated the double hexagonal (P63/mmc) structure, the face centered cubic (Fm3m) structure, the face-centered orthorhombic (Fddd) structure and the primitive orthorhombic (Pnma) structure for the AmCm alloy. Antiferromagnetic calculations have been compared with ferromagnetic calculations for all these phases. Our theoretical results are in general in good agreement with published experimental findings.
Place, publisher, year, edition, pages
2006. 233-246 p.
, Materials Research Society Symposium Proceedings, ISSN 0272-9172 ; 893
Antiferromagnetism, Crystal structure, Phase transitions, Probability density function, Alloy system, Generalized gradient approximation (GGA), Virtual crystal approximation (VCA), Binary alloys
IdentifiersURN: urn:nbn:se:kth:diva-156339ScopusID: 2-s2.0-33646436980ISBN: 1558998470ISBN: 9781558998476OAI: oai:DiVA.org:kth-156339DiVA: diva2:766675
2005 Materials Research Society Fall Meeting, 28 November-1 December 2005, Boston, MA, USA
QC 201411282014-11-282014-11-262014-11-28Bibliographically approved