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Vibrational properties of MgZn2

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Brommer, Peter, Boissieu, Marc de, Euchner, Holger, Francoual, Sonia, Gähler, Franz, Johnson, M. R. (Mark R.), Parlinski, Krzysztof and Schmalzl, Karin (2009) Vibrational properties of MgZn2. Zeitschrift für Kristallographie, 224 (1-2). pp. 97-100. doi:10.1524/zkri.2009.1085

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Official URL: http://dx.doi.org/10.1524/zkri.2009.1085

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Abstract

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.

Item Type: Journal Article
Subjects: Q Science > QC Physics
Divisions: Faculty of Science > Engineering
Library of Congress Subject Headings (LCSH): Alloys -- Properties
Journal or Publication Title: Zeitschrift für Kristallographie
Publisher: De Gruyter Oldenbourg
ISSN: 2194-4946
Official Date: September 2009
Dates:
DateEvent
September 2009Published
12 August 2008Accepted
Volume: 224
Number: 1-2
Page Range: pp. 97-100
DOI: 10.1524/zkri.2009.1085
Status: Peer Reviewed
Publication Status: Published
Access rights to Published version: Restricted or Subscription Access
Funder: European Commission (EC)
Grant number: NMP3-CT-2005–500140 (EC)

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