Related papers: First-principles prediction of high-entropy-alloy …
Tungsten (W) exhibits desirable properties for extreme applications, such as the divertor in magnetic fusion reactors, but its practicality remains limited due to poor formability and insufficient irradiation resistance. In this work, we…
The AlCrTiV high entropy alloy undergoes an order-disorder transition from body centered cubic (Strukturbericht A2) at high temperatures to the CsCl structure (B2) at intermediate temperatures. We model this transition using first…
We study the thermodynamics and phase stability of the AlTiVNb and AlTiCrMo refractory high-entropy superalloys using a combination of \textit{ab initio} electronic structure theory -- namely a concentration wave analysis -- and atomistic…
Coherent elastic strain is an important but often neglected contribution to phase-separation thermodynamics in alloy systems where decomposed phases have appreciable lattice mismatch. We develop a thermodynamic framework that incorporates…
Since the discovery of high-entropy superconductors in 2014, superconductivity has remained a focal point of interest in medium- and high-entropy alloys (MEAs-HEAs). Here, we report a series of (Ti0.33Hf0.33Ta0.33)1-xNbx MEA superconductors…
Multi-principle element alloys have enormous potential, but their exploration suffers from the tremendously large range of configurations. In the last decade such alloys have been designed with a focus on random solid solutions. Here we…
From systematic ab initio calculations of the alloy system Mg_{1-x}Al_{x}B_2, we find a strong tendency for the formation of a superstructure characterized by Al-rich layers. We also present a simple model, based on calculated energies and…
The valence band (VB) structure of an Al0.5TiZrPdCuNi high-entropy alloy (HEA) obtained from X-ray photoelectron spectroscopy has been compared to that recently calculated by Odbadrakh et al, 2019. Both experimental and theoretical VBs show…
A novel approach to developing high entropy alloys (HEAs) using spark plasma sintering (SPS) was explored in this work where a mix of commercial commodity powders like Ni625, CoCrF75, and 316L was used instead of pre-alloyed powders…
High-entropy alloys (HEAs) have potential for storing hydrogen reversibly at room temperature due to their tunable thermodynamics; however, they usually suffer from the issue of difficult activation. This study shows that while interphase…
High-entropy alloys (HEAs) with concentrated solid solutions are conceived to possess a rugged atomic and energy landscape in which dislocation motion necessarily proceeds to accommodate mechanical deformation. Fundamental questions remain…
Microscopic structures for fcc-based quaternary high-entropy alloys (HEA) in thermodynamically equilibrium state is examined based on first-principles (FP) calculation combined with our recently-developed theoretical approach. We find that…
High-entropy alloys (HEAs), containing several metallic elements in near-equimolar proportions, have long been of interest for their unique mechanical properties. More recently, they have emerged as a promising platform for the development…
Method(s) that can reliably predict phase evolution across thermodynamic parameter space, especially in complex systems are of critical significance in academia as well as in the manufacturing industry. In the present work, phase stability…
The solution and diffusion of interstitial non-metallic solutes (INSs) like H, He, O, C, N, P, and S is common in refractory high-entropy alloys (RHEAs) and essentially controls the RHEAs properties. However, the disorder local chemical…
Cobalt-free high-entropy alloys (HEAs) have garnered interest for nuclear structural applications due to their good mechanical performance, thermal stability, and resistance to radiation-induced degradation, while avoiding long-lived Co…
We propose an efficient computational methodology for predicting the synthesizability of high entropy oxides (HEOs) in a large space of possible candidate compounds. HEOs are a growing field with an enormous potential chemical composition…
The amount of electronic waste (e-waste) recycled worldwide is less than 20% of the total amount produced. In a world where the need for critical and strategic metals is increasing almost exponentially, it is unacceptable that tons of these…
Traditionally, increasing compositional complexity and chemical diversity of high entropy alloy ceramics whilst maintaining a stable single-phase solid solution has been a primary design strategy for the development of new ceramics.…
We propose a simple scheme to construct composition-dependent interatomic potentials for multicomponent systems that when superposed onto the potentials for the pure elements can reproduce not only the heat of mixing of the solid solution…