Related papers: Electronic manifolds for extrapolative alloy disco…
Density functional theory is the standard theory for computing the electronic structure of materials, which is based on a functional that maps the electron density to the energy. However, a rigorous form of the functional is not known and…
Metallurgists have long been accustomed to a trade-off between yield strength and tensile ductility. Extending previously known strain-hardening mechanisms, the emerging multi-principal-element alloys (MPEAs) offer additional help in…
The practically unlimited high-dimensional composition space of high-entropy materials (HEMs) has emerged as an exciting platform for functional materials design and discovery. However, the identification of stable and synthesizable HEMs…
We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…
Cobalt-free high-entropy alloys (HEAs) have garnered interest for nuclear structural applications due to their good mechanical performance, thermal stability, and resistance to radiation-induced degradation, while avoiding long-lived Co…
Machine learning is becoming a powerful tool to predict temperature-dependent yield strengths (YS) of structural materials, particularly for multi-principal-element systems. However, successful machine-learning predictions depend on the use…
Understanding atomic hydrogen (H) diffusion in multi-principal element alloys (MPEAs) is essential for advancing clean energy technologies such as H transport, storage, and nuclear fusion applications. However, the vast compositional space…
We present example applications of an approach to high-throughput first-principles calculations of the electronic properties of materials implemented within the Exabyte.io platform. We deploy computational techniques based on the Density…
In this study, a machine learning-based technique is developed to reduce the computational cost required to explore large design spaces of substitutional alloys. The first advancement is based on a neural network approach to predict the…
Superconducting high-entropy alloys (HEAs) present a unique platform for studying the effect of disorder, composition, and crystal structure on superconducting pairing. In this study, we present a comprehensive bulk and microscopic…
One of the most fundamental properties of an interacting electron system is its frequency- and wave-vector-dependent density response function, $\chi({\bf q},\omega)$. The imaginary part, $\chi''({\bf q},\omega)$, defines the fundamental…
High Entropy Alloys (HEAs), Multi-principal Component Alloys (MCA), or Compositionally Complex Alloys (CCAs) are alloys that contain multiple principal alloying elements. While many HEAs have been shown to have unique properties, their…
The development of alloys that are hydrogenated and dehydrogenated quickly and actively at room temperature is a challenge for the safe and compact storage of hydrogen. In this study, a new high-entropy alloy (HEA) with AB-type…
Ultrafast-optical-pump -- structural-probe measurements, including ultrafast electron and x-ray scattering, provide direct experimental access to the fundamental timescales of atomic motion, and are thus foundational techniques for studying…
The growing need for structural materials with strength, mechanical stability, and durability in extreme environments is driving the development of high entropy alloys. These are materials with near equiatomic mixing of five or more…
High-entropy alloys (HEAs), which have been intensely studied due to their excellent mechanical properties, generally refer to alloys with multiple equimolar or nearly equimolar elements. According to this definition, Si-Ge-Sn alloys with…
Interest in substitutional disordered alloys has recently reemerged with focus on the symmetry-sensitive properties in the alloy such as topological insulation and Rashba effect. A substitutional random alloy manifests a distribution of…
Whereas exceptional mechanical and radiation performances have been found in the emergent medium- and high-entropy alloys (MEAs and HEAs), the importance of their complex atomic environment, reflecting diversity in atomic size and…
Electrides are exotic compounds in which excess electrons occupy interstitial regions of the crystal lattice and serve as anions, exhibiting exceptional properties such as low work function, high electron mobility, and strong catalytic…
High-entropy alloys (HEAs) refer to alloys composed of five or more elements in equal or near-equal amounts or in an atomic concentration range of 5 to 35 atomic percent (at%). Different elemental ratios will affect the microstructures of…