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Article Dans Une Revue Physical Chemistry Chemical Physics Année : 2020

Short range order and network connectivity in amorphous AsTe3 : a first principles, machine learning, and XRD study

Résumé

The atomic scale structure of amorphous AsTe 3 is investigated through X-ray diffraction, firstprinciples molecular dynamics (FPMD), and machine learning interatomic potentials (ML-GAP) obtained by exploiting the ab-initio data. We obtain a good agreement between the measured and modelled diffraction patterns. Our FPMD results show that As and Te obey the 8-N rule with an average coordination numbers of 3 and 2, respectively. We find that small fractions of under and over coordinated As and Te atoms occur in the amorphous phase with about 6% (FPMD), and 13% (ML-GAP) of 3-fold Te. As is found at the center of pyramidal structures predominantly linked through Te n chains rather than rings. Despite the low As concentration in AsTe 3 , its local environment feature a very high chemical disorder that manifests through the occurrence of homopolar bonds including at least 57% of As atoms.
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hal-03001599 , version 1 (21-11-2020)

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Gaëlle Delaizir, Andrea Piarristeguy, Annie Pradel, Olivier Masson, Assil Bouzid. Short range order and network connectivity in amorphous AsTe3 : a first principles, machine learning, and XRD study. Physical Chemistry Chemical Physics, 2020, 22 (43), pp.24895-24906. ⟨10.1039/d0cp03383a⟩. ⟨hal-03001599⟩
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