Tag: Computational materials science

Density functional theory calculations indicate that 16.66% bismuth doping reduces the bandgap of α-Al₂O₃ from 6.47 eV to 2.90 eV ...

A first-principles study has mapped the adsorption configurations and energetics of H2 and CO on the low-index (100), (110), and ...

A new DFT study predicts that the lead-free fluoride double perovskites Rb₂AuCoF₆ and Rb₂AuRhF₆ combine visible-range band gaps, strong absorption ...

Springer Nature has launched Discover Metals, an open-access, peer-reviewed journal continuing and expanding Gold Bulletin to cover the full breadth ...

A Journal of Materials Science review organizes multiscale computational modelling evidence to show which precipitate parameters control the cutting-to-bypass transition ...

NJIT assistant professor Nutth Tuchinda has won a 2026 DOE Early Career Research Program award to study how entropy governs ...

University of Chicago researchers have built a first-principles framework that fully models how spin defects shed energy, revealing a previously ...

Molecular dynamics simulations show that a cobalt compositional gradient in CoCrNi medium-entropy alloys suppresses HCP phase transformation, promotes amorphization, intensifies ...

A hybrid deep learning framework combining fuzzy preprocessing, bio-inspired feature selection and a novel Hopfield attention network predicts organic perovskite ...

A neural-network potential developed in Japan enables simulations of 100,000-atom silicon crystals, revealing that hydrogen-induced platelets contain two to three ...

A calibrated cellular automaton-finite element model now quantitatively predicts how casting temperature and cooling rate shape the grain structure of ...

In a groundbreaking study set to be published in 2026, researchers led by R. Charif, W. Khan, and R. Makhloufi ...