Related papers: Thermodynamics-Inspired High-Entropy Oxide Synthes…
In the paper, high temperature induced phase transformation in chemically grown CdO thin films has been demonstrated whereas their corresponding electronic origin is further investigated by density functional theory. In particular, cubic…
We report on the synthesis and superconductivity of high-entropy-alloy-type (HEA-type) compounds TrZr2 (Tr = Fe, Co, Ni, Rh, Ir), in which the Tr site satisfies the criterion of HEA. Polycrystalline samples of HEA-type TrZr2 with four…
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…
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…
High-entropy alloys (HEAs) are solid solutions of multiple elements with equal atomic ratios which present an innovative pathway for de novo alloy engineering. While there exist extensive studies to ascertain the important structural…
Modern materials are often synthesized or operated in complex chemical environments, where there can be numerous elemental species, competing phases, and reaction pathways. When analyzing reactions using the Gibbs free energy, which has a…
Reversible topotactic transitions between oxygen-vacancy-ordered structures in transition metal oxides provide a promising strategy for active manipulation of material properties. While transformations between various oxygen-deficient…
Refractory high-entropy alloys (RHEAs) are compositionally complex materials which have been demonstrated to have the potential for exceptional strength at high operating temperatures. However, their composition space is vast, and other…
Experimentally determined thermodynamic parameters are rarely reported for electrocatalytic reactions including the oxygen evolution reaction (OER). Yet, they contain unique and valuable mechanistic insight and present a missing link to…
The possible formation of oxides or thin oxide films (surface oxides) on late transition metal surfaces is recently being recognized as an essential ingredient when aiming to understand catalytic oxidation reactions under technologically…
Iron(II) monoxide (FeO) is thermodynamically stable in the halite (w\"ustite) structure only at elevated temperatures in a typically non-stoichiometric, Fe-deficient, Fe$_{1-z}$O form that tends to phase separate and/or transform into…
We have investigated thermodynamic and dynamic properties as well as the dielectric constant of water-metha\-nol model mixtures in the entire range of composition by using constant pressure molecular dynamics simulations at ambient…
The Fe-O system is fundamental to understanding the composition and properties of the Earth's core. Recent studies have suggested the possible existence of stable, iron-rich FenO compounds at around 215 GPa. Here, we performed…
For the first time, this study shows that distortion in a crystal structure due to magnetic effect is possible in a lattice with extreme chemical disorder. The multicomponent equimolar transition metal oxide (ME TMO), (Co,Cu,Mg,Ni,Zn)O,…
High-entropy alloys are solid solutions of multiple principal elements, capable of reaching composition and feature regimes inaccessible for dilute materials. Discovering those with valuable properties, however, relies on serendipity, as…
The Hf-O system has been modeled by combining existing experimental data and first-principles calculations results through the CALPHAD approach. Special quasirandom structures of $\alpha$ and $\beta$ hafnium were generated to calculate the…
We introduce a general method to merge multidimensional equations of state (EoSs) by combining them in a two-fluid equilibrium statistical mixture in the grand canonical ensemble. The merged grand potential density $\omega$ is built…
The physicochemical behavior of elements and compounds is heavily altered by high pressure. The occurrence of pressure-induced reactions and phase transitions can be revealed by crystal structure prediction approaches. In this work, we…
Structural High Entropy Alloys (HEAs) are crucial in advancing technology across various sectors, including aerospace, automotive, and defense industries. However, the scarcity of integrated chemistry, process, structure, and property data…
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…