Alloy modelling has a history of machine-learning-like approaches, preceding the tide of
data-science-inspired work. The dawn of computational databases has made the integration …

Propelled partly by the Materials Genome Initiative, and partly by the algorithmic
developments and the resounding successes of data-driven efforts in other domains …

Large-scale simulations with complex electron interactions remain one of the greatest
challenges for atomistic modelling. Although classical force fields often fail to describe the …

High-entropy alloys (HEAs) have attracted extensive interest due to their exceptional
mechanical properties and the vast compositional space for new HEAs. However …

Bimetallic platinum-nickel (Pt-Ni) nanostructures represent an emerging class of
electrocatalysts for oxygen reduction reaction (ORR) in fuel cells, but practical applications …

We present a new algorithm to generate Special Quasirandom Structures (SQS), ie, best
periodic supercell approximations to the true disordered state for a given number of atoms …

A body-centered cubic W-based refractory high entropy alloy with outstanding radiation
resistance has been developed. The alloy was grown as thin films showing a bimodal grain …

Although the formalism that allows the calculation of alloy thermodynamic properties from
first-principles has been known for decades, its practical implementation has so far …

Multiferroic materials have great potential in non-volatile devices for low-power and ultra-
high density information storage, owing to their unique characteristic of coexisting …

Since its development in the 1970s, the rechargeable alkali-ion battery has proven to be a
truly transformative technology, providing portable energy storage for devices ranging from …