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Zeitschrift für Kristallographie - Crystalline Materials

Ed. by Antipov, Evgeny / Bismayer, Ulrich / Huppertz, Hubert / Petrícek, Václav / Pöttgen, Rainer / Schmahl, Wolfgang / Tiekink, E. R. T. / Zou, Xiaodong

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Vibrational properties of MgZn2

Peter Brommer* / Marc de Boissieu1 / Holger Euchner2 / Sonia Francoual3 / Franz Gähler4 / Mark Johnson5 / Krzysztof Parlinski6 / Karin Schmalzl7

1 UMR CNRS 5614, ENSEEG-INPG-UJF, Laboratoire de Thermodynamique et Physico-Chimie M, St. Martin dHères Cedex, Frankreich

2 Stuttgart, Deutschland

3 Laboratoire de Thermodynamique et Physico-Chimie Métallurgique, UMR CNRS 5614, ENSEEG-INPG-UJF, St. Martin dHères Cedex, Frankreich

4 Stuttgart, Deutschland

5 Grenoble, Frankreich

6 Polen

7 Jülich, Deutschland

* Correspondence address: Stuttgart, Deutschland,

Citation Information: Zeitschrift für Kristallographie International journal for structural, physical, and chemical aspects of crystalline materials. Volume 224, Issue 1-2, Pages 97–100, ISSN (Print) 0044-2968, DOI: 10.1524/zkri.2009.1085, September 2009

Publication History

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We present here simulation results on the dynamical structure factor of the C14 Laves Phase of MgZn2, the simplest of the Mg–(Al,Zn) Frank-Kasper alloy phases. The dynamical structure factor was determined in two ways. Firstly, the dynamical matrix was obtained in harmonic approximation from ab-initio forces. The dynamical structure factor can then be computed from the eigenvalues of the dynamical matrix. Alternatively, Molecular Dynamics simulations of a larger sample were used to measure the correlation function corresponding to the dynamical structure factor. Both results are compared to data from neutron scattering experiments. This comparison also includes the intensity distribution, which is a very sensitive test. We find that the dynamical structure factor determined with either method agrees reasonably well with the experiment. In particular, the intensity transfer from acoustic to optic phonon modes can be reproduced correctly. This shows that simulation studies can complement phonon dispersion measurements.

Keywords: Complex metallic alloys; Molecular dynamics; Neutron scattering; Dynamical structure factor

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