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Zeitschrift für Kristallographie - Crystalline Materials

Editor-in-Chief: Pöttgen, Rainer

Ed. by Antipov, Evgeny / Bismayer, Ulrich / Boldyreva, Elena V. / Huppertz, Hubert / Petrícek, Václav / Tiekink, E. R. T.


IMPACT FACTOR increased in 2015: 2.560
Rank 8 out of 26 in category Cristallography in the 2015 Thomson Reuters Journal Citation Report/Science Edition

SCImago Journal Rank (SJR) 2015: 0.827
Source Normalized Impact per Paper (SNIP) 2015: 1.198
Impact per Publication (IPP) 2015: 1.834

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2196-7105
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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 - Crystalline Materials. Volume 224, Issue 1-2, Pages 97–100, ISSN (Online) 2196-7105, ISSN (Print) 2194-4946, DOI: https://doi.org/10.1524/zkri.2009.1085, September 2009

Publication History

Published Online:
2009-09-25

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.

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

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[1]
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Modelling and Simulation in Materials Science and Engineering, 2015, Volume 23, Number 7, Page 074002
[2]
Meng-Meng Wu, Li Wen, Bi-Yu Tang, Li-Ming Peng, and Wen-Jiang Ding
Journal of Alloys and Compounds, 2010, Volume 506, Number 1, Page 412
[3]
H. Euchner, M. Mihalkovič, F. Gähler, M. R. Johnson, H. Schober, S. Rols, E. Suard, A. Bosak, S. Ohhashi, A.-P. Tsai, S. Lidin, C. Pay Gomez, J. Custers, S. Paschen, and M. de Boissieu
Physical Review B, 2011, Volume 83, Number 14
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M. Andersson, M. de Boissieu, S. Brühne, C. Drescher, W. Assmus, S. Ohahshi, A. P. Tsai, M. Mihalkovič, M. Krajčí, and Ö. Rapp
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