From the 1 of 9 linked papers with an AI index.
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Integrating moment tensor potentials with finite-element modeling for heat transfer prediction in FLiBe-based molten salt systems
Mikhail Polovinkin, Ksenia Abramova, Oksana Rahmanova +8
The paper presents a multiscale framework that combines machine‑learning‑trained atomistic potentials with finite‑element simulations to predict heat‑transfer performance of FLiBe‑…
Thermal Conductivity and Temperature-Induced Band Gap Renormalization in Crystalline and Amorphous GaO
Rustam Arabov, Jiaxuan Li, Xiaotong Chen +2
The lattice thermal conductivity (LTC) and electron-phonon interactions in crystalline and amorphous gallium oxide are herein determined by coupling a machine-learned interatomic p…
Tuning Thermal Conductivity and Electron-Phonon Interactions in Carbon and Boron Nitride Moiré Diamanes via Twist Angle Manipulation
Rustam Arabov, Nikita Rybin, Victor Demin +4
We have investigated the effect of interlayer twist angle on lattice thermal conductivity (LTC) and band gap renormalization in boron nitride and carbon Moiré diamanes. Moment ten…
Machine-Learned Interatomic Potentials for Predicting Physicochemical Properties of Molten Metal-Salt Systems for Calcium Electrolysis
M. Polovinkin, N. Rybin, D. Maksimov +5
The design of efficient electrolysis devices for pure metal production requires accurate data on the properties of the melts used in the process. This work focuses on two key syste…
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…
Novel Strontium Carbides Under Compression
Nikita Rybin, Evgeny Moerman, Pranab Gain +2
Exploring the chemistry of materials at high pressures has lead to the discovery of previously unknown exotic compounds. Here, we systematically search for all thermodynamically st…