From the 1 of 9 linked papers with an AI index.
4 papers · 2 filters
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…