We are pleased to send you the 46th issue of the NCCR MARVEL newsletter
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Newsletter - December 19, 2022

Dear MARVEL'ers,

Please find below our latest newsletter, with highlights and news linked to the MARVEL community.  

This month, read about the use of DFT+U+V for accurate electronic properties of olivine-type Li-ion cathode materials, opening the door for the study of more complex cathode materials as well as for a reliable exploration of the chemical space of compounds for Li-ion batteries. Moreover, you can learn about how theory-guided design has identified single-phase high entropy alloys with appealing properties. You can also read the perspective of MARVEL's Michele Ceriotti on integrated machine learning models for materials recently published in MRS Bulletin.

You will learn that a MARVEL-led consortium of researchers from PSI, Empa and ETH Zurich has won ETH Board funding of almost 1.3 million Swiss francs for a project meant to further develop existing Open Research Data practices.  

Michael Schüler, professor at the University of Fribourg and group leader at PSI, has joined MARVEL for phase III, and you can read his portrait. We also welcome four new INSPIRE Potentials Fellows who are joining MARVEL labs!

We want to wish you all a happy and safe holiday season. We hope that you enjoy the winter and wish you all the best for the new year 2023! 

Research highlights

Theory-guided design identifies single-phase high entropy alloys with appealing properties

Prof. William Curtin, leader of NCCR MARVEL’s Pillar 1, Design and Discovery of Novel Materials and member of the executive committee and colleagues including Dr. Christian Leinenbach, Head of the Advanced Processing & Additive Manufacturing of Metals at Empa have used theories and expanded thermodynamic tools to sift through a huge materials space to identify high entropy alloys that satisfy a range of necessary performance properties. They validated the approach against data from recent literature, identified a promising new material, fabricated it at Empa, and then confirmed several predicted properties through experiment. The method is general and can be adapted to to other performance requirements, making it a reliable and efficient means of discovery for the next generation of high-temperature alloys. 

Ceriotti’s perspective on integrated ML models for materials published in MRS Bulletin

NCCR MARVEL’s Michele Ceriotti, EPFL professor and head of the School of Engineering’s Laboratory of Computational Science and Modelling, has published a perspective, “Beyond potentials: Integrated machine learning models for materials,” in the October edition of the MSR Bulletin.  

DFT+U+V for accurate electronic properties of olivine-type Li-ion cathode materials

Understanding at the atomistic level how the properties of transition-metal elements lead to efficient electrochemical processes is critically important in the development of new cathode materials for lithium-ion batteries. While density-functional theory (DFT) calculations with local and semilocal exchange-correlation functionals can play an important role in producing first-principles predictions for these materials, they can also produce unsatisfactory results because of self-interaction errors. In the paper “Accurate Electronic Properties and Intercalation Voltages of Olivine-Type Li-Ion Cathode Materials from Extended Hubbard Functionals,” recently published in Physical Review X Energy, NCCR MARVEL researchers and colleagues carried out a comparative study of four electronic-structure methods for selected olivine-type cathode materials. They found that the DFT+U+V method clearly outperforms the others and is able to describe the interactions accurately, opening the door for the study of more complex cathode materials as well as for a reliable exploration of the chemical space of compounds for Li-ion batteries.

Read MARVEL Highlights here


Michael Schüler brings spectroscopy experience to merge theory and experiment in NCCR MARVEL's phase III

Michael Schüler has been assistant professor at the University of Fribourg, and group leader "Light-matter interactions" in the "Laboratory of Materials Simulations" at the Paul Scherrer Institute since September 2022. He joined NCCR MARVEL in phase III as group leader in the Continued Support, Advanced Simulation Methods.

New funding for Open Research Data

NCCR MARVEL-led Swiss consortium wins ETH Board funding for ORD practices project

A consortium led by Dr. Giovanni Pizzi, project leader of NCCR MARVEL’s Pillar 3, “Digital Infrastructure of Open Simulations and Data,” and Group leader of the “Materials Software and Data” group at the Paul Scherrer Institute (PSI), has won funding of almost CHF1.3 million for a three-year project dubbed PREMISE: “Open and reproducible materials science research”.  

Welcome to the new INSPIRE Potentials fellows!

Four new INSPIRE Potentials fellows will join MARVEL for their Master's research projects

We are happy to announce that Linda Mauron (EPFL), Noémie Hu (EPFL), Melika Honarmand (Tehran Polytechnic, Iran), and Eva Doloszeski (TU Wien, Austria) were granted INSPIRE Potentials – MARVEL Master's Fellowships after the October 2022 call. The four women will join MARVEL labs for a 6-month Master's research project — congratulations!

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