Francesco Tavanti^1*, Arrigo Calzolari^1*

1 CNR NANO, Via Campi 213, Modena, Italy

* Corresponding authors emails: francesco.tavanti@nano.cnr.it, arrigo.calzolari@nano.cnr.it

DOI10.24435/materialscloud:j7-jn [version v1]

Publication date: Mar 05, 2023

How to cite this record

Francesco Tavanti, Arrigo Calzolari, Multi-technique approach to unravel the (dis)order in amorphous materials, Materials Cloud Archive 2023.35 (2023), https://doi.org/10.24435/materialscloud:j7-jn

Description

The concept of order in disordered materials is the key to controlling the mechanical, electrical, and chemical properties of amorphous compounds widely exploited in industrial applications and daily life. Rather, it is far from being understood. Here, we propose a multi-technique numerical approach to study the order/disorder of amorphous materials on both the short- and the medium-range scale. We combine the analysis of the disorder level based on chemical and physical features with their geometrical and topological properties, defining a previously unexplored interplay between the different techniques and the different order scales. We applied this scheme to amorphous GeSe and GeSeTe chalcogenides, showing a modulation of the internal disorder as a function of the stoichiometry and composition: Se-rich systems are less ordered than Ge-rich systems at the short- and medium-range length scales. The present approach can be easily applied to more complex systems containing three or more atom types without any a priori knowledge about the system chemical–physical features, giving a deep insight into the understanding of complex systems.

Materials Cloud sections using this data

Files

File name	Size	Description
traj.zip MD5md5:302eec12e80f6c64831a8e7127e39eab	4.6 MiB	Trajectories employed for analysis
README.txt MD5md5:70307b8f63535c62b115835b7a5ac3cb	266 Bytes	README file

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External references

Keywords

Intersect OpenModel amorphous chalcogenides molecular dynamics disorder