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Chemical Bonding in Laves Phases Revisited: Atom Volumina in Cs-K System

Published online by Cambridge University Press:  01 February 2011

Yuri Grin ,
Arndt Simon  and
Alim Ormeci
Yuri Grin
Affiliation:
[email protected], Max-Planck Institute for Chemical Physics of Solids, Dresden, Germany
Arndt Simon
Affiliation:
[email protected], MPI FKF, Stuttgart, Germany
Alim Ormeci
Affiliation:
[email protected], Max-Planck Institute for Chemical Physics of Solids, Dresden, Germany
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Abstract

Laves phases comprise a large group of intermetallic compounds with general composition AB2 and multi-component derivatives. The crystal structures of Laves phases are often regarded as closest packing of spheres. This observation, beginning with very early work on Laves phases, has led many researchers over the years, to emphasize the role of geometrical factors in the formation of Laves phases. In order to develop a firm understanding of chemical bonding in Laves phases and assess the importance of geometrical factors, we undertake a first-principles-electronic structure-based chemical bonding analysis for several representatives. As a first step towards this goal we concentrate on the K-Cs system which contains the Laves phase CsK2 and the hexagonal Cs6K7 compounds. In such alkali-metal-only compounds it is generally expected that chemical bonding effects are minimal. Atom volumina and charge transfer investigations reported here, however, suggest that even in alkali metal-alkali metal Laves phases chemical bonding plays a non-negligible role.

Keywords

bondingelectronic structurecompound
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1128: Symposium U – Advanced Intermetallic-Based Alloys for Extreme Environment and Energy Applications , 2008 , 1128-U08-01
Copyright
Copyright © Materials Research Society 2009

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