Article (Scientific journals)
Effect of concentration in Ge-Te liquids: A combined density functional and neutron scattering study
Micoulaut, Matthieu; Coulet, M.V.; Piarristeguy, A. et al.
2014In Physical Review. B, Solid State, 89 (17), p. 174205
Peer reviewed
 

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Keywords :
glasses; phase change materials; liquid
Abstract :
[en] The structural properties of three compositions of Ge-Te liquids (Ge10Te90, Ge15Te85, Ge20Te80) are studied from a combination of density functional based molecular dynamics simulations and neutron scattering experiments. We investigate structural properties including structure factors, pair distribution functions, angular distributions, coordination numbers, neighbor distributions and compare our results with experimental findings. Most noticeable is the good agreement found in the reproduction of the structure in real and reciprocal space, resulting from the incorporation of dispersion forces in the simulation. This leads to Ge and Te coordination numbers which are lower than in previous studies and which can now be followed with temperature, while also strongly depending on the chosen cutoff distance. Results show a gradual conversion of higher coordinated species (TeIV, GeV) into lower coordinated ones at lower temperature, while leaving anticipated coordinations from the octet rule (TeII and GeIV) nearly unchanged. Structural correlations are characterized as a function of temperature and composition. The vibrational density of states is also measured from inelastic neutron scattering for different compositions and temperatures, and compared to the simulated counterpart which exhibits a reasonable agreement at low frequency.
Disciplines :
Physics
Author, co-author :
Micoulaut, Matthieu
Coulet, M.V.
Piarristeguy, A.
Johnson, M.
Cuello, G.
Bichara, C.
Raty, Jean-Yves  ;  Université de Liège - ULiège > Département de physique > Physique expérimentale des matériaux nanostructurés
Flores-Ruiz, H.
Pradel, A.
Language :
English
Title :
Effect of concentration in Ge-Te liquids: A combined density functional and neutron scattering study
Publication date :
30 May 2014
Journal title :
Physical Review. B, Solid State
ISSN :
0556-2805
Publisher :
American Physical Society
Volume :
89
Issue :
17
Pages :
174205
Peer reviewed :
Peer reviewed
Tags :
Tier-1 supercomputer
CÉCI : Consortium des Équipements de Calcul Intensif
Funders :
CÉCI - Consortium des Équipements de Calcul Intensif [BE]
Tier-1
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