Related papers: Bayesian Optimization of High-Entropy Alloy Compos…
The exact formulation of multi-configuration density-functional theory (DFT) is discussed in this work. As an alternative to range-separated methods, where electron correlation effects are split in the coordinate space, the combination of…
Density functional theory (DFT) is the de facto approach for predicting self-consistent-field electronic structures of ground-state configurations of complex atoms, molecules, and solids and providing their property data for materials…
To discover novel materials with high performance, there have been many attempts to adopt Bayesian optimization (BO) to materials science, owing to its efficiency in navigating complex and high-dimensional design spaces. However, the…
High-entropy alloys (HEAs) have attracted extensive interest due to their exceptional mechanical properties and the vast compositional space for new HEAs. However, understanding their novel physical mechanisms and then using these…
We demonstrate the development of a series of refractory high-entropy alloys containing aluminum AlRHEAs in the ordered BCC-B2 phase by varying the aluminum content within 10 to 25 atomic percent, with the goal of high strength and good…
Density functional theory (DFT) is an exact alternative formulation of quantum mechanics, in which it is possible to calculate the total energy, the spin and the charge density of many-electron systems in the ground state. In practice, it…
In the quest of new materials that can withstand severe irradiation and mechanical extremes for advanced applications (e.g. fission reactors, fusion devices, space applications, etc), design, prediction and control of advanced materials…
High-entropy alloys (HEAs) are promising materials for high-temperature structural applications such as nuclear reactors due to their outstanding mechanical properties and thermal stability. Instead of the trial-and-error method, it is…
Refractory high-entropy alloys can function at temperatures exceeding those of nickel-based superalloys. Aluminum, as an alloying element, contributes multiple advantageous characteristics to various high-temperature alloys. The Aluminum…
Density functional theory (DFT) is a powerful computational method used to obtain physical and chemical properties of materials. In the materials discovery framework, it is often necessary to virtually screen a large and high-dimensional…
High-entropy alloys (HEAs) have attracted increasing attention due to their unique structural and functional properties. In the study of HEAs, thermodynamic properties and phase stability play a crucial role, making phase diagram…
Energy efficiency is motivating the search for new high-temperature metals. Some new body-centered-cubic random multicomponent "high entropy alloys (HEAs)" based on refractory elements (Cr-Mo-Nb-Ta-V-W-Hf-Ti-Zr) possess exceptional…
We combined descriptor-based analytical models for stiffness-matrix and elastic-moduli with mean-field methods to accelerate assessment of technologically useful properties of high-entropy alloys, such as strength and ductility. Model…
This study introduces BIRDSHOT, an integrated Bayesian materials discovery framework designed to efficiently explore complex compositional spaces while optimizing multiple material properties. We applied this framework to the CoCrFeNiVAl…
This study leverages density function theory (DFT) accompanied with Boltzmann transport equation approaches to investigate the electronic mobility as a function of inorganic substitution and functionalization in a thermally stable UiO-66…
Grain boundary (GB) segregation models are derived for multi-principal element and high-entropy alloys (MPEAs and HEAs). Differing from classical models where one component is taken as solvent and others are considered solutes, these models…
Ion-conducting solid electrolytes are widely used for a variety of purposes. Therefore, designing highly ion-conductive materials is in strongly demand. Because of advancement in computers and enhancement of computational codes, theoretical…
To enhance the activity of photocatalysts for hydrogen production and CO2 conversion, noble metal cocatalysts as electron traps and/or acceptors such as platinum or gold are usually utilized. This study hypothesizes that mixing elements…
Multi-principal-element alloys, including high-entropy alloys, experience segregation or partially-ordering as they are cooled to lower temperatures. For Ti$_{0.25}$CrFeNiAl$_{x}$, experiments suggest a partially-ordered B2 phase, whereas…
Resolving the atomic-scale structure of defective high-entropy alloys (HEAs) containing interstitial species remains a major computational challenge due to the vast configurational space and the limitations of existing methods. Here we…