Related papers: High-Entropy Oxides Based on Valence Combinations:…
We report a temperature-composition phase diagram for the chemically disordered and CeO2-LA2O3 high entropy oxides (HEOs), where LA denotes equimolar Y, La, Sm, and Pr, delineating stability regions for bixbyite, disordered fluorite, 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…
One of the main drawbacks of the powder metallurgy route for High-Entropy Alloys (HEAs) is the unavailability of fully pre-alloyed powders in the market. Using commodity powders (commercial Ni, Fe and Co base fully pre-alloyed powders,…
High entropy materials are often entropy stabilized, meaning that the configurational entropy from multiple elements sharing a single lattice site stabilizes the structure. In this work, we study how high-pressure synthesis conditions can…
We predict a new candidate high-temperature high-pressure structure of FeSiO$_3$ with space-group symmetry Cmmm by applying an evolutionary algorithm within DFT+U that we call post-perovskite II (PPv-II). An exhaustive search found no other…
Improved thermomechanical properties have been reported for various high-entropy oxides containing typically five metal cations. This study further investigates a series of duodenary (11 metals + oxygen) high-entropy oxides by mixing…
We unravel the distinct roles each cation plays in phase evolution, stability, and properties within Mg1/5Co1/5Ni1/5Cu1/5Zn1/5O high-entropy oxide (HEO) by integrating experimental findings, thermodynamic analyses, and first-principles…
Evolutionary searches were employed to predict the most stable structures of perovskites with helium atoms on their A-sites up to pressures of 10 GPa. The thermodynamics associated with helium intercalation into [CaZr]F6, structure that…
We devise a Hybrid High-Order (HHO) method for highly oscillatory elliptic problems that is capable of handling general meshes. The method hinges on discrete unknowns that are polynomials attached to the faces and cells of a coarse mesh;…
Remarkable exploitation of valence and lattice mismatch in epitaxial ferroelectric heterostructures generates physical effects not classically expected for perovskite oxides, such as 2D electron gas and polar skyrmions. However the…
The first examples of single crystal epitaxial thin films of a high entropy perovskite oxide are synthesized. Pulsed laser deposition is used to grow the configurationally disordered ABO3 perovskite, Ba(Zr0.2Sn0.2Ti0.2Hf0.2Nb0.2)O3,…
Despite high interest in compact and safe storage of hydrogen in the solid-state hydride form, the design of alloys that can reversibly and quickly store hydrogen at room temperature under pressures close to atmospheric pressure is a…
The stability of mixed halide perovskites against phase separation is crucial for their optoelectronic applications, yet difficult to rationalize due to the interplay of enthalpic, configurational, and dynamical effects. Here we present a…
Here we show that a new class of glasses composed of heavy metal oxides involving transition metals (V$_\text {2}$O$_\text{}$5-TeO$_\text{2}$), can surprisingly be designed from very basic tools using topology and rigidity of their…
One of the central challenges in materials science is the design of functional and multifunctional materials, in which large responses are produced by applied fields and stresses. A rapidly developing paradigm for the rational design of…
Hydrogen (H2) is a well-known reduction gas and for safety reasons is very important to be detected. The most common systems employed along its detection are metal oxide-based elements. However, the latter demand complex and expensive…
We devise and evaluate numerically a Hybrid High-Order (HHO) method for incremental associative plasticity with small deformations. The HHO method uses as discrete unknowns piecewise polynomials of order $k\ge1$ on the mesh skeleton,…
The class of unconventional superconductors, particularly noncentrosymmetric superconductors, has been highly considered as potential materials for understanding the complex properties of quantum materials. Here, five previously unreported…
High entropy materials, which include high entropy alloys, carbides, and borides, are a topic of substantial research interest due to the possibility of a large number of new material compositions that could fill gaps in application needs.…
Halide perovskites have emerged as one of the most interesting materials for optoelectronic applications due to their favorable properties, such as defect-tolerance and long charge carrier lifetimes, which are attributed to their dynamic…