CrZn17+delta (-0.75

Summary, in English

The gamma-brass related phase CrZn17+delta(-0.75 <= delta <= 2.00) in the Cr-Zn binary system has been synthesized and the structure has been analyzed by powder and single crystal X-ray diffraction. The compound crystallizes in the cubic space group F (4) over bar 3m (216). The unit cell contains 400-403 atoms. The phase width arises due to a disorder phenomenon. The structure can be described as an arrangement of nested polyhedral units, centered at sites of high symmetry points. The phase melts incongruently at similar to 744 K. Electronic structure calculations, using the tight-binding linear muffin-tin orbital atomic spheres approximation (TB-LMTOASA) method on the model of ordered "Cr5Zn96" shows the presence of a pseudogap at the Fermi level in the electronic density of states curves. (C) 2014 Elsevier B.V. All rights reserved.

• Författare: Partha Jana
• Avdelning/ar: Centrum för analys och syntes
• Publiceringsår: 2014
• Språk: Engelska
• Sidor: 55-61
• Publikation/Tidskrift/Serie: Journal of Alloys and Compounds
• Volym: 610
• Länkar: http://dx.doi.org/10.1016/j.jallcom.2014.04.010
• Dokumenttyp: Artikel i tidskrift
• Förlag: Elsevier
• Ämne: Chemical Sciences
• Nyckelord: Hume-Rothery phase; Synthesis; X-ray diffraction; Crystal structure; Defects; Electronic structure
• Status: Published
• ISBN/ISSN/Övrigt: ISSN: 0925-8388