3 papers
cond-mat.mtrl-sci2025
Automated Prediction of Thermodynamic Properties via Bayesian Free-Energy Reconstruction from Molecular Dynamics
Ekaterina Spirande, Timofei Miryashkin, Andrei Kolmakov +1
Accurate free-energy calculations are essential for predicting thermodynamic properties and phase stability, but existing methods are limited: phonon-based approaches neglect anhar…
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
Solute diffusion calculation in Fe-Si and Fe-Cr-Si multicomponent alloys
Timofei Miryashkin, Ivan Novoselov, Alexey Yanilkin
Diffusion plays a key role in microstructure evolution at multicomponent alloys: diffusion controls the kinetics of phase transformations and alloy homogenization. This study aims…