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γ-Brass Crystallization in a Simple Monotomic Liquid

Published online by Cambridge University Press:  17 March 2011

Fredrik H.M. Zetterling ,
Mikhail Dzugutov  and
Sven Lidin
Fredrik H.M. Zetterling
Affiliation:
Department of Inogranic Chemistry, Arrhenius Laboratory, Stockholm University, SE-106 91 Stockhlom, Sweden
Mikhail Dzugutov
Affiliation:
Department of Inogranic Chemistry, Arrhenius Laboratory, Stockholm University, SE-106 91 Stockhlom, Sweden
Sven Lidin
Affiliation:
Department of Numerical Analysis and Computer Science, Royal Institute of Technology, SE-100 44 Stockholm, Sweden
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Abstract

We present a molecular dynamics simulation investigating the crystallization pattern of a simple monatomic liquid model which utilize an interatomic interaction potential. The shape of the potential imitates effective interionic interaction in metallic systems. The potentials is constructed to favour icosahedral arrangement in the first coordination shell. We observe that, the system forms a thermodynamically stable solid phase exhibiting cubic symmetry. Its diffraction pattern can be identified as that of γ-brass phase, a terahedrally packed crystalline structure with 52 atoms in the unit cell. We conclude that the monatomic version of γ-brass structure generated in this simultion can be regarded as a new archetype for the γ-base structures observed in many intemetllic compounds.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 643: Symposium K – Quasicrystals-Preparation, Properties, and Applications , 2000 , K9.5
Copyright
Copyright © Materials Research Society 2001

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