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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
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: |
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| 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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