Article (Scientific journals)
Universal amorphous-amorphous transition in GexSe100−x glasses under pressure
Yildirim, Can; Micoulaut, Matthieu; Boolchand, Punit et al.
2016In Scientific Reports, 6
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Keywords :
glasses; high pressure; ab initio; rigidity
Abstract :
[en] Pressure induced structural modifications in vitreous GexSe100−x (where 10 ≤ x ≤ 25) are investigated using X-ray absorption spectroscopy (XAS) along with supplementary X-ray diffraction (XRD) experiments and ab initio molecular dynamics (AIMD) simulations. Universal changes in distances and angle distributions are observed when scaled to reduced densities. All compositions are observed to remain amorphous under pressure values up to 42 GPa. The Ge-Se interatomic distances extracted from XAS data show a two-step response to the applied pressure; a gradual decrease followed by an increase at around 15–20 GPa, depending on the composition. This increase is attributed to the metallization event that can be traced with the red shift in Ge K edge energy which is also identified by the principal peak position of the structure factor. The densification mechanisms are studied in details by means of AIMD simulations and compared to the experimental results. The evolution of bond angle distributions, interatomic distances and coordination numbers are examined and lead to similar pressure-induced structural changes for any composition.
Research center :
SPIN
Disciplines :
Physics
Author, co-author :
Yildirim, Can ;  Université de Liège > Département de physique > Physique expérimentale des matériaux nanostructurés
Micoulaut, Matthieu
Boolchand, Punit
Kantor, Innokenty
Mathon, Olivier
Gaspard, Jean-Pierre  ;  Université de Liège > Département de physique > Département de physique
Irifune, Tetsuo
Raty, Jean-Yves  ;  Université de Liège > Département de physique > Physique expérimentale des matériaux nanostructurés
Language :
English
Title :
Universal amorphous-amorphous transition in GexSe100−x glasses under pressure
Publication date :
07 June 2016
Journal title :
Scientific Reports
eISSN :
2045-2322
Publisher :
Nature Publishing Group, London, United Kingdom
Volume :
6
Peer reviewed :
Peer Reviewed verified by ORBi
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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