Related papers: Bayesian Optimization of High-Entropy Alloy Compos…
Constrained density functional theory (cDFT) is a versatile electronic structure method that enables ground-state calculations to be performed subject to physical constraints. It thereby broadens their applicability and utility. Automated…
Orbital-optimized density functional theory (DFT) has emerged as an alternative to time-dependent (TD) DFT capable of describing difficult excited states with significant electron density redistribution, such as charge-transfer, Rydberg,…
We introduce an orbital-optimized double-hybrid (DH) scheme using the optimized-effective-potential (OEP) method. The orbitals are optimized using a local potential corresponding to the complete exchange-correlation energy expression…
Density Functional Theory (DFT) calculations are being routinely used to identify new material candidates that approach activity near fundamental limits imposed by thermodynamics or scaling relations. DFT calculations have finite…
High-temperature electrolysis (HTE) is a promising technology for achieving high-efficiency power-to-gas, which mitigates the renewable curtailment by transforming wind or solar energy into fuels. Different from low-temperature…
We have performed a thorough computational study to assess the accuracy of density functional theory (DFT) methods in describing the interactions of CO2 with model alkali-earth-metal (AEM, Ca and Li) decorated carbon structures, namely…
High-entropy oxides (HEOs) offer a unique platform for exploring the thermodynamic interaction between configurational entropy and enthalpy in stabilizing complex solid solutions. In this study, a series of rock-salt structured oxides with…
In computational materials science, a common means for predicting macroscopic (e.g., mechanical) properties of an alloy is to define a model using combinations of descriptors that depend on some material properties (elastic constants,…
Nonelectrochemical hydrogen peroxide direct synthesis (HPDS) under ambient conditions is an environmentally benign and energy-efficient process that produces a green oxidizer. Despite its industrial importance, the reaction mechanism of…
Classical density functional theory (cDFT) provides a systematic approach to predict the structure and thermodynamic properties of chemical systems through the single-molecule density profiles. Whereas the statistical-mechanical framework…
Two new refractory amorphous high-entropy alloys (RAHEAs) within the W--Ta--Cr--V and W--Ta--Cr--V--Hf systems were herein synthesized using magnetron-sputtering and tested under high-temperature annealing and displacing irradiation using…
Corrosion has a wide impact on society, causing catastrophic damage to structurally engineered components. An emerging class of corrosion-resistant materials are high-entropy alloys. However, high-entropy alloys live in high-dimensional…
Solar water splitting has attracted much attention as a clean and renewable route to produce hydrogen fuel. Since the oxygen evolution half-reaction (OER) requires high overpotentials, much research has focused on finding catalyst materials…
High-entropy alloys and ceramics containing at least five principal elements have recently received high attention for various mechanical and functional applications. The application of severe plastic deformation (SPD), particularly the…
With first-principles theoretical analysis of the local structure using Bond Orientational Order parameters and Voronoi partitioning, we establish (a) HCP$\rightarrow$BCC structural transformation in high-entropy alloys (HEAs)…
Magnesium hydride (MgH2) is the mostly used material for solid-state hydrogen storage. However, their slow kinetics and highly unfavorable thermodynamics make them unsuitable for the practical applications. The current study describes the…
Machine learning is becoming a powerful tool to predict temperature-dependent yield strengths (YS) of structural materials, particularly for multi-principal-element systems. However, successful machine-learning predictions depend on the use…
In this study, we attempted to model vacancy ordered half Heusler compounds with 18 valence electron count (VHH) derived from 19 VEC compounds such as TiNiSb such that the compositions will be Ti0.75NiSb, Zr0.75NiSb and Hf0.75NiSb with…
This study addresses the challenge of fleet design optimization in the context of heterogeneous multi-robot fleets, aiming to obtain feasible designs that balance performance and costs. In the domain of autonomous multi-robot exploration,…
Catalyst discovery is paramount to support access to energy and key chemical feedstocks in a post fossil fuel era. Exhaustive computational searches of large material design spaces using ab-initio methods like density functional theory…