Related papers: Impact of synthesis method on the structure and fu…
The aim of the present letter is to find the holographic entanglement entropy (HEE) in 2D holographic superconductors (HSC). Indeed, it is possible to compute the exact form of this entropy due to an advantage of approximate solutions…
Solid solution is an important way to enhance the structural and functional performances of materials. In this work, we develop a structural modeling approach to solid solutions based on the similar atomic environment (SAE). We propose the…
High entropy materials offer a promising avenue for thermoelectric materials discovery, design, and optimization. However, the large chemical spaces that need to be explored hamper their development. In this work, a large family of…
The possibility of solid solution formation in high entropy alloys (HEAs) has been calculated for alloys with four to seven elements, using a rule previously reported. Thirty elements were included: transition elements of the fourth, fifth…
Understanding the phase transformation pathways (PTPs) and microstructural evolution in multi-phase HEAs will aid alloy and process designs to tailor the microstructures for specific engineering applications. In this work, we study…
Liquid metals at extreme pressures and temperatures are widely interested in the high-pressure community. Based on density functional theory molecular dynamics, we conduct first-principles investigations on the equation of state (EOS) and…
All the existing entropy stable (ES) schemes for relativistic hydrodynamics (RHD) in the literature were restricted to the ideal equation of state (EOS), which however is often a poor approximation for most relativistic flows due to its…
We review the prediction of fission properties of super-heavy elements (SHE) by self-consistent mean-field models thereby concentrating on the widely used Skyrme-Hartree-Fock (SHF) approach. We explain briefly the theoretical tools: the SHF…
Using a well defined soft model glass in the framework of Molecular Dynamics simulations, the inherent structures are probed by means of a recently developed deformation protocol that aims to capture the Dynamical Heterogeneities (DH), as…
The virtual (i.e., fundamental many body quantum theory-based, computational) synthesis method is used to establish electronic templates of about 30 non-stoichiometric nanosystems composed of nickel and oxygen atoms and ranging from about 6…
The scaling properties of various composite information-theoretic measures (Shannon and R\'enyi entropy sums, Fisher and Onicescu information products, Tsallis entropy ratio, Fisher-Shannon product and shape complexity) are studied in…
We developed a detailed microscopic method that describes the shear modulus anomaly of solid helium at low temperature. The shear modulus was calculated using the pinning length of dislocations determined in detail for both crossing network…
Cluster formation is a fundamental aspect of the equation of state (EOS) of warm and dense nuclear matter such as can be found in supernovae (SNe). Similar matter can be studied in heavy-ion collisions (HIC). We use the experimental data of…
Producing dense and homogeneous powder layers with smooth free surface is challenging in additive manufacturing, as interparticle cohesion can strongly affect the powder packing structure and therefore influence the quality of the end…
The damage and fracture of materials are technologically of enormous interest due to their economic and human cost. They cover a wide range of phenomena like e.g. cracking of glass, aging of concrete, the failure of fiber networks in the…
Identifying single phase, high-entropy systems has been a prominent research focus of materials engineering over the past decade. The considerable effort in computational modeling and experimental verification has yielded several methods…
Understanding the applicability and limitations of electronic-structure methods needs careful and efficient comparison with accurate reference data. Knowledge of the quality and errors of electronic-structure calculations is crucial to…
Order-disorder transformations hold an essential place in chemically complex high-entropy ferritic-steels (HEFSs) due to their critical technological application. The chemical inhomogeneity arising from mixing of multi-principal elements of…
Using fluorite oxides as an example, this study broadens high-entropy ceramics (HECs) to compositionally-complex ceramics (CCCs) or multi-principal cation ceramics (MPCCs) to include medium-entropy and/or non-equimolar compositions. Nine…
High-entropy oxides (HEOs), containing at least five principal cations, have recently emerged as promising photocatalysts for hydrogen production via water splitting. Despite their high potential, the impact of the cation mixtures on…