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

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Abstract

The atomic scale structure of amorphous AsTe3 is investigated through X-ray diffraction, first-principles molecular dynamics (FPMD), and machine learning interatomic potentials (ML-GAP) obtained by exploiting the ab initio data. We obtain good agreement between the measured and modelled diffraction patterns. Our FPMD results show that As and Te obey the 8-N rule with average coordination numbers of 3 and 2, respectively. We find that small fractions of under and over coordinated As and Te atoms are present 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 Ten chains rather than rings. Despite the low As concentration in AsTe3, its local environment features a very high chemical disorder that manifests through the occurrence of homopolar bonds including at least 57% of As atoms.

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

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Article information


Submitted
24 Jun 2020
Accepted
17 Sep 2020
First published
17 Sep 2020

Phys. Chem. Chem. Phys., 2020, Advance Article
Article type
Paper

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

G. Delaizir, A. Piarristeguy, A. Pradel, O. Masson and A. Bouzid, Phys. Chem. Chem. Phys., 2020, Advance Article , DOI: 10.1039/D0CP03383A

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