Strength of high-entropy alloy CoCrFeNiPd linked to large Pd misfit volume, theory shows

Recent experiments have shown that adding palladium (Pd) to the high-entropy alloy CoCrFeNi produces a material that is significantly stronger. In the paper Origin of high strength in the CoCrFeNiPd high-entropy alloy, NCCR MARVEL researchers led by Prof. Bill Curtin, head of EPFL’s Laboratory for Multiscale Materials Modelling, show how a recent parameter-free theory for initial yield strength in random alloys predicts a strength of CoCrFeNiPd that is in good agreement with experimental results. The strengthening is mainly due to the large misfit volume of Pd in CoCrFeNi.

AiiDA lab allows researchers to “focus on science rather than on setting up simulations”

Dr. Carlo Pignedoli, deputy group leader of the Atomistic Simulations Group at the nanotech@surfaces Laboratory of Empa, has been given special recognition by his laboratory head for two years in row. His feat? Following a record number of projects from experimental colleagues and coordinating simulations in the field of carbon-based nanomaterials, one of the lab’s core activities, also associated with MARVEL Design & Discovery Project 3 – Low Dimensional Materials. For Pignedoli, the achievement was made possible by excellent researchers, certainly, but also by the exceptional efficiency in performing computational tasks thanks to AiiDA, open-source infrastructure for managing and storing the ever-growing amount and complexity of workflows and data in computational science. “High computational efficiency is what made the difference in the last two years compared to the past and it's all about AiiDA and AiiDA lab,” Pignedoli said. “With this "success story" I would like to acknowledge the AiiDA & AiiDA lab teams for all their work and for continuously inspiring new solutions for boosting computational materials science.”

Virtual fireside chat series on DFT draws hundreds of participants

Density-functional theory has become a very popular and powerful approach to the calculation from first-principles of the properties of molecules and materials. In three two-hour sessions, dubbed "a great introduction to electronic structure calculations and DFT" by one Twitter user, Nicola Marzari provided a gentle introduction to the fundamentals, practical application and the capabilities and limits of the technique over Zoom. The first session maxed out at more than 500 participants before it even got started. The recordings are now available on Materials Cloud.  

Wannier90 School goes virtual, saving some 30 metric tons of CO2

Wannier90 has recently become a community code with a wide base of contributors. It has  grown significantly, gaining many novel features, an evolution that culminated in the release of a new version, a new website and a collaborative article. A 3-day school from 25 to 27 March 2020, originally meant to be held in Oxford, England, aimed to present the state-of-the-art functionalities, with a particular focus on the latest developments to new and experienced users and developers alike. The school was instead held in virtual form, saving an estimated 30 metric tons of CO2, and providing a template for future remote versions of the course.