Related papers: From High-Entropy Ceramics (HECs) to Compositional…
This work is an enquiry into the circumstances under which entropy methods can give an answer to the questions of both quantum separability and classical correlations of a composite state. Several entropy functionals are employed to examine…
At high pressure, the typical behavior of elements dictated by the periodic table - including oxidation numbers, stoichiometries in compounds, and reactivity, to name but a few - is altered dramatically. As pressure is applied, the…
We compute the low-temperature configurational entropy of a two-dimensional supercooled liquid. Our method, based on a higher-dimensional version of the Grassberger--Procaccia algorithm, can be implemented in a manner that is entirely…
Background: Transitioning from an old medical coding system to a new one can be challenging, especially when the two coding systems are significantly different. The US experienced such a transition in 2015. Objective: This research aims to…
Over the past decade, a combination of crystal structure prediction techniques and experimental synthetic work has thoroughly explored the phase diagrams of binary hydrides under pressure. The fruitfulness of this dual approach is…
Classical particle systems characterized by continuous size polydispersity, such as colloidal materials, are not straightforwardly described using statistical mechanics, since fundamental issues may arise from particle distinguishability.…
We propose a computational method to measure the configurational entropy in generic polydisperse glass-formers. In particular, our method resolves issues related to the diverging mixing entropy term due to a continuous polydispersity. The…
Discovering novel high-entropy alloys (HEAs) with desirable properties is challenging due to the vast compositional space and complex phase formation mechanisms. Efficient exploration of this space requires a strategic approach that…
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…
High Entropy Alloys (HEAs) are designed by mixing multiple metallic species in nearly the same amount to obtain crystalline or amorphous materials with exceptional mechanical properties. Here we use molecular dynamics simulations to…
The configurational entropy is an indispensable tool to describe super-cooled liquids near the glass transition. Its calculation requires the enumeration of the basins in the potential energy landscape and when available, it reveals a…
We develop a method of obtaining a hierarchy of new higher-order entropies in the context of compressible models with local and non-local diffusion and isentropic pressure. The local viscosity is allowed to degenerate as the density…
The need for improved functionalities is driving the search for more complicated multi-component materials. Despite the factorially increasing composition space, ordered compounds with 4 or more species are rare. Here, we unveil the…
Heusler compounds, in both cubic and hexagonal polymorphs, exhibit a remarkable range of electronic, magnetic, elastic, and topological properties, rivaling that of the transition metal oxides. To date, research on these quantum materials…
Equiatomic TaNbHfZr and TaNbHfZrTi high-entropy alloys (HEAs) have been investigated for their phase stability, short-range clustering (SRC) type chemical ordering, other structural phenomena and and the effects on strengthening. Ab-initio…
Hex systems were recently introduced [A. P. Kels. Integrable systems on hexagonal lattices and consistency on polytopes with quadrilateral and hexagonal faces. 2022. arXiv:2205.02720 [math-ph]] as systems of equations defined on…
Electrochemical water splitting technology for producing "green hydrogen" is important for the global mission of carbon neutrality. Electrocatalysts with decent performance at high current densities play a central role in the industrial…
In the present work, a simple approach is proposed for predicting the compositions of eutectic high entropy alloys (EHEAs) in Al-Co-Cr-Fe-Ni system. It is proposed that eutectic lines exist between certain eutectic alloys in this system…
Supercooled liquids are sometimes described as being composed of a mosaic of patches that may be listed in a `library', each one having some form of non-periodic order. Looking closer, one finds this construction elusive. In attempting to…
The functionality of catalysts, enzymes, and supramolecular assemblies emerges not from individual molecules alone, but from the subtle interplay between multiple components arranged in complex systems. Designing such systems is a grand…