Vibrational properties of MgZn2 - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Zeitschrift für Kristallographie Année : 2009

Vibrational properties of MgZn2

Résumé

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.

Dates et versions

hal-00446983 , version 1 (13-01-2010)

Identifiants

Citer

P. Brommer, M. de Boissieu, H. Euchner, S. Francoual, F. Gähler, et al.. Vibrational properties of MgZn2. Zeitschrift für Kristallographie, 2009, 224 (1-2), pp.97-100. ⟨10.1524/zkri.2009.1085⟩. ⟨hal-00446983⟩

Collections

UGA CNRS SIMAP
45 Consultations
0 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More