ACS Omega choose the impressive figure of Tavanti and Calzolari as cover of volume 7 .

The researchers worked on the concept of order in disordered materials as the key to controlling the mechanical, electrical, and chemical properties of amorphous compounds widely exploited in industrial applications and daily life.

In this paper they propose a multi-technique numerical approach to study the order/disorder of amorphous materials on both the short- and the medium-range scale, they 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 to better undesrstand materials properties.

Discover their results and how to apply their approach to more complex systems. It is Open Access!

“Multi-technique Approach to Unravel the (Dis)order in Amorphous Materials”
Francesco Tavanti and Arrigo Calzolari, ACS Omega 2022, 7, 27, 23255–23264
https://doi.org/10.1021/acsomega.2c01359

Did you miss the opportunity to follow our researchers on April 27? Don’t worry, the webinar has been recorded!

Take your time to watch the video and discover INTERSECT project’s main challenges and aims and its final product: the IM2D tool box for Disruptive Electronics.

After a brief introduction by the project coordinator Dr. Arrigo Calzolari you will learn which are the challenges faced by our researchers and the solutions they implemented.

You will also discover the IM2D platform main features through real application cases. This integrated, standardized, interoperable software solution conceived to sustain the material-aware simulation of semiconductor devices and accelerate your technology development.

If you consider becoming a user of this innovative platform please contact us! We will be glad to share our expertise with you!

More info on IM2D are available in the dedicated webpage.

Dr. Francesco Tavanti (CNR Nano and INTERSECT researcher) will explain the results obtained during his last researches to all the interested colleagues, students and project partners.

Don’t miss this oppportunity!

Wednesday May 05, 2022 at 15.00 CET – online

Link: https://meet.goto.com/153432757

Abstract:

Amorphous chalcogenides, such as Ge_xSe_1-x, have been proposed as good ovonic switch material candidates for nonvolatile memory and selector devices due to their fast switching, endurance and higher crystallization temperature with respect to standard GST compounds. The structural and electrical properties of Ge_xSe_1-x, as for other chalcogenides, are strongly related to the presence of short- and medium-range structures in the amorphous phase that are responsible for the internal structural orders at different length-scales^1,2. In order to deeply understand the local geometry-dependent properties of these chalcogenides systems, we employed a combined approach based on both classical molecular dynamics (MD) simulations, innovative analysis techniques³ and ab-initio simulations.

We obtained different information about the nature of the order in these amorphous systems demonstrating that little changes in the stoichiometry greatly affect the Ge_xSe_1-x structural and electrical properties and that short- and medium-range order are intrinsically interconnected each other.

The seminar is realized in the framework of the funded project “INTERSECT”  H2020 Grant n. 814487″.

References:

Chai, Z. et al. Dependence of switching probability on operation conditions in GexSe1-x ovonic threshold switching selectors. IEEE Electron Device Letters (2019) doi:10.1109/led.2019.2924270.

Dianat, B., Tavanti, F., Padovani, A., Larcher, L. & Calzolari, A. BELLO: A post-processing tool for the local-order analysis of disordered systems. Computational Materials Science 209, 111381 (2022).

The development of new materials for semiconductor and electronic device industries demands the availability of automated and easily programmable workflows for the optimization of electronic material properties with respect to their driving key performance indicators. This challenge requires customized process workchains towards the user modelling experience with guarantee for high quality and precise results. The adoption of FAIR principles across these workchains is also a practical necessity to ensure accessibility, traceability and interoperability of the underlying data. The later, can be facilitated by the use of standards provided in the form of ontologies that represent the knowledge about materials and respective properties in a formal, shared and explicit manner supported by formal logics.

Within the duration of the EU-funded INTERSECT-project, established research organizations in the fields of computational material science (EPFL, ICN2, CNR-Nano), material informatics (Fraunhofer IWM)  and semiconductor industries (AMAT, IMEC, FMC) collaboratively developed an interoperable material-to-device simulation toolbox (IM2D) that offers process managers, electrical engineers and  material scientists (modellers and experimentalists) the opportunity to retrieve data-on-demand simply by selecting the level of user experience and material of interest, whose unitcell is digitally defined through a Crystallographic Information File (CIF) from the Crystallographic Open Database (COD). The IM2D framework is based on Quantum Espresso and Siesta simulation codes, which are orchestrated by the open-source workflow manager AiiDA and semantically enriched by the ontology-driven environment provided by SimPhoNy. The Elementary Multiperspective Materials Ontology (EMMO), DCAT, IANA and DCTERM are among the standards used by IM2D to facilitate interoperability with the existing European materials modelling marketplaces (namely  the MarketPlace), open translation environments (developed in the OntoTrans project) and the exchange of semantic data models with other open simulation platforms (see ReaxPro, and SimDOME).

AGENDA

As you will see in the webinar programme, the event will start with an introduction by some of the project leaders, including its coordinator Dr Arrigo Calzolari. Different speakers will reflect on the challenges faced by the INTERSECT project and the answers that this joint effort has designed. The event will also offer a quick overview of the IM2D simulation box. This integrated, standardized, interoperable software solution is the final product of the INTERSECT project.

IM2D supports both Material-to-Device and Device-to-Material research workflows, allowing a broad range of applications. The webinar will introduce the IM2D platform main features through real application cases. Join us whichever is your background, as the software is adaptive to support different levels of expertise when fine-tuning its parameters.

Register now and disseminate this opportunity to accelerate your innovation!

IM2D platform has been developed under the activity of the EU project INTERSECT, under the Horizon 2020 research and innovation program (G.A. No 814487).

The work of the next months will focus on the last set of deliverables concerning:

• IM2D (check tests, documentation, and evaluation)
• the workflows of Quantum ESPRESSO and SIESTA for advanced materials parameters
• the impact of stable defect configurations on performances and scaling of HfO2-based Fe-devices
• the impact of stable defect configurations on the electrical performances of OTS selectors
• the dissemination and communication activities performed

The project’s partners are organizaing several dissemination activities targeted to industrial stakeholders and code users. So stay tuned!

The agenda of the meeting is the following:

If you want to know more about what we have done so far, check our project reports!

Everyday we strive to recognize the work and contribution of women and girls in science and to build an equal and positive work environment!

Watch the playlist on ICN2’s youtube channel

The Book of Abstracts is now available. It contains the abstracts from the invited speakers and the INTERSECT team for each session of the workshop and the contributed poster abstracts accepted by the INTERSECT Workshop Scientific Committee. 

We have also just published all the contributed posters received for our workshop. Watch them following or visit the new section on our workshop website.

More on https://intersect-workshop.icn2.cat/ 

For more information, please write to workshop@intersect-project.eu or visit our workshop website at https://intersect-workshop.icn2.cat/.

*Room rental, coffee breaks and lunch are paid by ICN2 as co-organizer of the workshop