2 papers
cond-mat.mtrl-sci2025
Clarifying the Ti-V Phase Diagram Using First-Principles Calculations and Bayesian Learning
Timofei Miryashkin, Olga Klimanova, Alexander Shapeev
Conflicting experiments disagree on whether the titanium-vanadium (Ti-V) binary alloy exhibits a body-centred cubic (BCC) miscibility gap or remains completely soluble. A leading h…
cond-mat.mtrl-sci2024
Accelerating global search of adsorbate molecule position using machine-learning interatomic potentials with active learning
Olga Klimanova, Nikita Rybin, Alexander Shapeev
We present an algorithm for accelerating the search of molecule's adsorption site based on global optimization of surface adsorbate geometries. Our approach uses a machine-learning…