From the 2 of 18 linked papers with an AI index.
14 papers · 1 filter
A hidden low-temperature transformation pathway in compositionally complex materials
Yujiao Li, Elaheh Akbarnejad, Quentin Bizot +9
Most compositionally complex materials (CCMs, frequently referred to as high entropy alloys) are metastable and their attractive properties often belong to kinetically trapped stat…
Computing binary alloy phase diagrams with explicit configurational and vibrational entropy
Sarath Menon, Marvin Poul, Tilmann Hickel +2
The paper introduces a combined non‑equilibrium thermodynamic integration, Monte Carlo identity exchange, and molecular dynamics approach to compute binary alloy phase diagrams tha…
A general-purpose atomic cluster expansion interatomic potential for niobium
Aleksei Egorov, Ralf Drautz, Thomas Hammerschmidt
Niobium, a body-centered cubic transition metal, poses a challenge for interatomic potentials, which struggle to capture its properties, such as phonons, high-pressure behavior, en…
Hydride formation and phase separation in palladium nanoparticles from a transferable atomic cluster expansion potential
Minaam Qamar, Apinya Ngoipala, Matous Mrovec +2
The palladium-hydrogen system is a prototype for hydrogen-metal interactions and underpins technologies such as hydrogen storage, catalysis and purification. Yet its nanoscale beha…
Data-efficient machine-learning of complex Fe-Mo intermetallics using domain knowledge of chemistry and crystallography
Mariano Forti, Alesya Malakhova, Yury Lysogorskiy +5
Atomistic simulations of multi-component systems require accurate descriptions of interatomic interactions to resolve details in the energy of competing phases. A particularly chal…
AI-Driven Expansion and Application of the Alexandria Database
Théo Cavignac, Jonathan Schmidt, Pierre-Paul De Breuck +9
We present a novel multi-stage workflow for computational materials discovery that achieves a 99% success rate in identifying compounds within 100 meV/atom of thermodynamic stabili…