Application to Crystalline Metals and Alloys

Wai-yim Ching and Paul Rulis

in Electronic Structure Methods for Complex Materials

Published in print May 2012 | ISBN: 9780199575800
Published online September 2012 | e-ISBN: 9780191740992 | DOI:
Application to Crystalline Metals and Alloys

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In this chapter, the application of OLCAO to metals and alloys where the magnetic property is the main topic of interest is presented. Compared to semiconductors and insulators, the range of the OLCAO method’s application to metallic systems is much smaller. The majority of the results presented were done in earlier days of the method development. In fact, the OLCAO method was the first method to be applied to a very complex permanent magnet crystal, Nd2Fe14B, in the mid-1980s. Most of the compounds discussed involve Fe since this is the most important transition metal element and it has a pervasive presence. The overlap between different materials classifications is unavoidable and so some arbitrary choices must be made. The most prominent groups for which present classification is relatively easy are the elemental metals and simple alloys, hard permanent magnets, high temperature superconducting metals, and complex metals and alloys. Application to metallic glasses will be discussed separately in Chapter 8.

Keywords: elemental metals and alloys; Fe borides; Yttrium iron garnet; hard magnets; superconductors; Mo-Si-O-Systems; MAX phases

Chapter.  10279 words.  Illustrated.

Subjects: Condensed Matter Physics

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