Related papers: Predicting interstitial elements in Refractory Com…
Impurity diffusion in Zr is potentially important for many applications of Zr alloys, and in particular for their use of nuclear reactor cladding. However, significant uncertainty presently exists about which elements are vacancy vs.…
Machine learning is changing how we design and interpret experiments in materials science. In this work, we show how unsupervised learning, combined with ab initio modeling, improves our understanding of structural metastability in…
High-entropy alloys (HEAs) based on tungsten (W) have emerged as promising candidates for plasma-facing components in future fusion reactors, owing to their excellent irradiation resistance. In this study, we construct an efficient…
Designing new, technologically relevant superconductors has long been at the forefront of solid-state physics and chemistry research. However, developing efficient approaches for modeling the thermodynamics of superconducting alloys while…
Understanding the strengthening and deformation mechanisms in refractory high-entropy alloys (HEAs), proposed as new high-temperature material, is required for improving their typically insufficient room-temperature ductility. Here,…
Active, selective and stable catalysts are imperative for sustainable energy conversion, and engineering materials with such properties are highly desired. High-entropy alloys (HEAs) offer a vast compositional space for tuning such…
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…
We study the phase behaviour of the Al$_x$CrFeCoNi high-entropy alloy. Our approach is based on a perturbative analysis of the internal energy of the paramagnetic solid solution as evaluated within the Korringa-Kohn-Rostoker formulation of…
Available information concerning the elastic moduli of refractory carbides at temperatures (T) of relevance for practical applications is sparse and/or inconsistent. We carry out ab initio molecular dynamics (AIMD) simulations at T = 300,…
We report on the production and characterization of a high-entropy alloy in the refractory Zr-Nb-Ti-V-Hf system. Equiatomic ingots were produced by arc and levitation melting, and were subsequently homogenized by high-temperature annealing.…
We employ density-functional-theory calculations to analyze the interactions between oxygen interstitial atoms and <a>-type screw dislocations (<a> = a<11-20>/3 ) in alpha-titanium, based on investigations of generalized stacking fault…
Grain boundary structural transitions can lead to significant changes in the properties and performance of materials. In multi-principal element alloys, understanding these transitions becomes complex due to phenomena such as local chemical…
Observations conducted using the Atacama Large Millimeter/submillimeter Array on the protoplanetary disk around TW Hya show the nitrogen fractionation of HCN molecules in HC$^{14}$N/HC$^{15}$N $\sim$120 at a radius of $\sim$20 AU. In this…
Collision cross sections and rate constants between two ground- state oxygen molecules are investigated theoretically at translational energies below $\sim 1$K and in zero magnetic field. We present calculations for elastic and spin-…
Improved toughness is a central goal in the development of wear-resistant refractory ceramic coatings. Extensive theoretical and experimental research has revealed that NaCl structure VMoN alloys exhibit surprisingly high ductility combined…
High-entropy alloys (HEAs) are potential candidates for applications as refractory materials. While dual-phase refractory HEAs containing an ordered phase exhibit high hardness, there is high interest in developing intermetallic-free and…
Coherent elastic strain is an important but often neglected contribution to phase-separation thermodynamics in alloy systems where decomposed phases have appreciable lattice mismatch. We develop a thermodynamic framework that incorporates…
We have computed ab inito cross sections for cold collisions of Rb atoms with OH radicals. We predict collision rate constants of order 10^{-11} cm^3/s at temperatures in the range 10-100 mK at which molecules have already been produced…
High-entropy oxide (HEO) thermodynamics transcend temperature-centric approaches, spanning a multidimensional landscape where oxygen chemical potential plays a decisive role. Here, we experimentally demonstrate how controlling the oxygen…
Single-phase body-centered cubic (BCC) refractory multi-principal element alloys (RMPEAs) offer potential for developing alloys with exceptional strength. However, the compositional design space is immense. Exhaustively mapping this space…