3 papers
cond-mat.mtrl-sci2025
High- and medium-entropy nitride coatings from the Cr-Hf-Mo-Ta-W-N system: properties and high-temperature stability
Pavel Souček, Stanislava Debnárová, Šárka Zuzjaková +9
High- and medium-entropy nitride coatings from the Cr-Hf-Mo-Ta-W-N system were studied using ab initio calculations and experiments to clarify the role of entropy and individual el…
cond-mat.mtrl-sci2025
Machine-learning potentials for structurally and chemically complex MAB phases: strain hardening and ripplocation-mediated plasticity
Nikola Koutná, Shuyao Lin, Lars Hultman +2
Though offering unprecedented pathways to molecular dynamics (MD) simulations of technologically-relevant materials and conditions, machine-learning interatomic potentials (MLIPs)…
cond-mat.mtrl-sci2024
Phase stability and mechanical property trends for MAB phases by high-throughput ab initio calculations
Nikola Koutná, Lars Hultman, Paul H. Mayrhofer +1
MAB phases (MABs) are atomically-thin laminates of ceramic/metallic-like layers, having made a breakthrough in the development of 2D materials. Though theoretically offering a vast…