Related papers: Design of high-strength refractory complex solid-s…
Compositionally complex alloys or concentrated solid solutions are the latest frontier in catalyst design, but mixing different elements in one catalyst may result in surface segregation. Atomistic simulations can predict segregation…
High-entropy alloys (HEA) form solid solutions with large chemical disorder and excellent mechanical properties. We investigate the origin of HEA strengthening in face-centered cubic (FCC) single-phase HEAs through molecular dynamics…
Quaternary phases formed in copper alloys are investigated through a combination of quantum-mechanical and classical computer simulations and active machine learning. Focus is given on nickel, silicon, and chromium impurities in a copper…
Multi principal element alloys (MPEAs) comprise a unique class of metal alloys. MPEAs have been demonstrated to possess several exceptional properties, including, as most relevant to the present study, a high corrosion resistance. In the…
The development and implementation of the methods for designing amorphous metal alloys with desired mechanical properties is one of the most promising areas of modern materials science. Here, the machine learning methods appear to be a…
We study the structural properties and the collective microscopic dynamics of atoms in the amorphous metallic alloy $Ni_{33}Zr_{67}$ at the temperature $T=300K$ by molecular dynamics simulations. The calculated equilibrium structural and…
We present a comparative study of different modeling approaches to the electronic properties of the $\textrm{Hf}_{0.05}\textrm{Nb}_{0.05}\textrm{Ta}_{0.8}\textrm{Ti}_{0.05}\textrm{Zr}_{0.05}$ high entropy alloy. Common to our modeling is…
We use high-throughput first-principles sampling to investigate competitive factors that determine the crystal structure of high-entropy alloys (HEAs) and the energetics dependence of the stable phase on the atomic configuration of fully…
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 alloy superconductors represent a unique blend of advanced material systems and quantum physics, offering significant potential for advancing superconducting technologies. In this study, we report a detailed theoretical and…
The brittleness or ductility of metals has long been attributed to their elastic constants, with high Poisson ratio, or equivalently high Pugh ratio, favoring greater ductility. Growing evidence links ductility with their electronic…
Compositionally complex materials (CCMs) present a potential paradigm shift in the design of magnetic materials. These alloys exhibit long-range structural order coupled with limited or no chemical order. As a result, extreme local…
Inspired by the recent discovery of metallic spin supersolidity and its giant magnetocaloric effect in the rare-earth alloy EuCo$_2$Al$_9$ [Nature 651, 61 (2026)], we perform a combined study through electronic structure analysis, effective…
In this degree work, a theoretical computational study on high entropy alloys (HEAs) was carried out. Two specific alloys were chosen for study, AlCoCrFeNi and TiVZrNbHf. The study was based on the parameters deduced from the Hume-Rothery…
Refractory multi-element alloys (RMEA) with body-centered cubic (bcc) structure have been the object of much research over the last decade due to their high potential as candidate materials for high-temperature applications. Most of these…
A combination of high strength and reasonable ductility has been achieved in a copper-1.7 at.%titanium alloy deformed by high-pressure torsion. Grain refinement and a spinodal microstructure provided a hardness of 254 +/- 2 HV , yield…
The present work reported a novel L12-strengthening NiCoCrAlTi high entropy alloy (HEA) with an outstanding synergy of tensile strength and ductility at both ambient and high temperatures. Transmission electron microscopy (TEM)…
The Korringa-Kohn-Rostoker method with the coherent potental approximation (KKR-CPA) is applied to study the first superconducting high entropy alloy (HEA) Ta34Nb33Hf8Zr14Ti11 (discovered in 2014 with Tc = 7.3 K), focusing on estimations of…
One usual way to strengthen a metal is to add alloying elements and to control the size and the density of the precipitates obtained. However, precipitation in multicomponent alloys can take complex pathways depending on the relative…
In this work we developed a practical and general modeling approach for thermal conductivity of metals and metal alloys that integrates ab initio and semiempirical physics-based models to maximize the strengths of both techniques. The…