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There has been an increasing demand for materials with special thermal properties, whereas experimental discovery is high-cost and time-consuming. The emerging discipline `Materials Informatics' is an effective approach that can accelerate…
The last two decades have witnessed a tremendous number of computational predictions of hydride-based (phonon-mediated) superconductors, mostly at extremely high pressures, i.e., hundreds of GPa. These discoveries were heavily driven by…
Recent discoveries of superconductivity in hydrogen-rich compounds stabilized by high pressures have shown that a critical temperature of superconductivity Tc can reach near room temperature values. The current studies focus on the search…
It is important to develop sustainable processes in materials science and manufacturing that are environmentally friendly. AI can play a significant role in decision support here as evident from our earlier research leading to tools…
Superconductors, which are crucial for modern advanced technologies due to their zero-resistance properties, are limited by low Tc and the difficulty of accurate prediction. This article made the initial endeavor to apply machine learning…
Metamaterials, synthetic materials with customized properties, have emerged as a promising field due to advancements in additive manufacturing. These materials derive unique mechanical properties from their internal lattice structures,…
Aiding humans with scientific designs is one of the most exciting of artificial intelligence (AI) and machine learning (ML), due to their potential for the discovery of new drugs, design of new materials and chemical compounds, etc.…
High-temperature superconductivity occurs in strongly correlated materials such as copper oxides and iron-based superconductors. Numerous experimental and theoretical works have been done to identify the key parameters that induce…
We propose an experiment-based strategy for finding new high transition temperature superconductors that is based on the well-established spin fluctuation magnetic gateway to superconductivity in which the attractive quasiparticle…
We report here the completion of the electronic structure of the majority of the known stoichiometric inorganic compounds, as listed in the International Crystal Structure Data-base (ICSD). We make a detailed comparison of the electronic…
We perform first-principles electron-phonon calculations to evaluate the superconducting transition temperature $T_c$ for ternary superhard metals B$_2$C$_3$N and B$_4$C$_5$N$_3$. These materials are predicted to exhibit a wide distribution…
Hydrogen storage remains a central bottleneck for scalable hydrogen energy systems due to the multiscale and coupled nature of the thermodynamics, kinetics, and microstructural evolution of hydrogen storage materials (HSMs). Although…
The discovery of novel materials drives industrial innovation, although the pace of discovery tends to be slow due to the infrequency of "Eureka!" moments. These moments are typically tangential to the original target of the experimental…
Thermal analysis is increasingly critical in modern integrated circuits, where non-uniform power dissipation and high transistor densities can cause rapid temperature spikes and reliability concerns. Traditional methods, such as FEM-based…
Existing algorithms with iterations as the principle for 3D inverse heat conduction problems (IHCPs) are usually time-consuming. With the recent advancements in deep learning techniques, it is possible to apply the neural network to compute…
Candidates for new thermoelectric and superconducting materials, which have narrow band gap and flat bands near band edges, were searched by the high-throughput first-principles calculation from an inorganic materials database. The…
The discovery of van der Waals superconductors in recent years has generated a lot of excitement for their potentially novel pairing mechanisms. However, their typical atomic-scale thickness and micrometer-scale lateral dimensions impose…
Superconductors have the potential to revolutionize technology due to their ability to have zero electrical resistance. However, superconductor materials require either low temperatures or high pressures to function in a superconductive…
Materials are the foundation of modern society, underpinning advancements in energy, electronics, healthcare, transportation, and infrastructure. The ability to discover and design new materials with tailored properties is critical to…
We design, from first principles calculations, a novel family of thallium halide-based compounds as candidates for new high temperature superconductors, whose superconductivity is mediated by the recently proposed mechanism of non-local…