Related papers: Hafnium binary alloys from experiments and first p…
Phase diagram of Np-U-Zr, a key ternary alloy system of relevance for metallic nuclear fuels, is still largely undetermined. Here a thermodynamic model for the Np-U-Zr system is developed based on Muggianu extrapolation of our models for…
Two new refractory amorphous high-entropy alloys (RAHEAs) within the W--Ta--Cr--V and W--Ta--Cr--V--Hf systems were herein synthesized using magnetron-sputtering and tested under high-temperature annealing and displacing irradiation using…
A thorough in situ characterization of materials at extreme conditions is challenging, and computational tools such as crystal structural search methods in combination with ab initio calculations are widely used to guide experiments by…
We explore the potential of \emph{Gaia} for the field of benchmark ultracool/brown dwarf companions, and present the results of an initial search for metal-rich/metal-poor systems. A simulated population of resolved ultracool dwarf…
In order to improve the hydrogen storage properties of calcium hydride (CaH2), we have tuned its thermodynamical properties through fluorination. Using ab-initio total energy calculations based on density functional theory, the structural…
We present HST/WFPC2 observations of a sample of 134 ultra-cool objects (spectral types later than M7) coming from the DENIS, 2MASS and SDSS surveys, with distances estimated to range from 7 pc to 105 pc. Fifteen new ultra-cool binary…
Through density functional theory and molecular dynamics calculations, we have analysed various metal polyhydrides to understand whether hydrogen is present in its molecular or atomic form - tetrahydrides of Ba,Sr,Ra, Cs and La;…
MAB phases (MABs) are atomically-thin laminates of ceramic/metallic-like layers, having made a breakthrough in the development of 2D materials. Though theoretically offering a vast chemical and phase space, relatively few MABs have yet been…
Materials composed of elements from the third and fifth columns of the periodic table display a very rich behavior, with the phase diagram usually containing a metallic liquid phase and a polar semiconducting solid. As a consequence, it is…
Metallic glasses have attracted considerable interest in recent years due to their unique combination of superb properties and processability. Predicting bulk metallic glass formers from known parameters remains a challenge and the search…
Alloys composed of several elements in roughly equimolar composition, often referred to as high-entropy alloys, have long been of interest for their thermodynamics and peculiar mechanical properties, and more recently for their potential…
Ruthenium-based B2 intermetallics are promising for refractory superalloys but are limited by the trade-off between high thermodynamic stability and elastic precipitation strain. We present a physics-guided machine learning framework…
Designing complex concentrated alloys (CCA), also known as high entropy alloys (HEA), requires reliable and accessible thermodynamic predictions due to vast space of possible compositions. Numerous semiempirical parameters have been…
High-throughput screening of large hypothetical databases of metal-organic frameworks (MOFs) can uncover new materials, but their stability in real-world applications is often unknown. We leverage community knowledge and machine learning…
Renewable energy resources have emerged as the best alternatives to fossil fuel energy which are rapidly declining with time. Here, eight valence-electron count Half-Heusler(HH) alloys have been studied using reliable first principles…
Accurate predictions of hyperfine structure (HFS) constants are important in many areas of chemistry and physics, from the determination of nuclear electric and magnetic moments to benchmarking of new theoretical methods. We present a…
Half-metallic ferromagnetic (HMF) materials show high spin polarization and are therefore interesting to researchers due to their possible applications in spintronic devices. In these materials, while one spin sub band has a finite density…
Atomically thin 2-dimensional heterostructures are a promising, novel class of materials with groundbreaking properties. The possiblity of choosing the many constituent components and their proportions allows optimizing these materials to…
Eutectic high entropy alloys (EHEAs) are emerging as an exciting new class of structural alloys as they have shown very promising mechanical properties. However, how to design these alloys has been a challenge. In this work, a simple…
Calculation of phase diagrams is one of the fundamental tools in alloy design---more specifically under the framework of Integrated Computational Materials Engineering. Uncertainty quantification of phase diagrams is the first step required…