A. Shapeev

activity

20232026

most citedBayesian inference of composition-dependent phase diagrams

7 citations · 8 across the 10 of their papers we have counts for

collaborators

Showing 2026Show all

5 papers · 1 filter

cond-mat.mtrl-sci2026

Thermal expansion mechanisms, heat transport, and band-gap renormalization in strongly anharmonic Rb $_{2}$ SO $_{4}$ , Rb $_{2}$ Ca $_{2}$ (SO $_{4}$ ) $_{3}$ , and Ba $_{3}$ Lu(BO $_{3}$ ) $_{3}$ from machine-learned interatomic potentials

Ekaterina Spirande, Rustam Arabov, Sofya Demina +2

Rb $_{2}$ SO $_{4}$ , Rb $_{2}$ Ca $_{2}$ (SO $_{4}$ ) $_{3}$ , and Ba $_{3}$ Lu(BO $_{3}$ ) $_{3}$ are structurally complex materials whose thermal expansion has been interpreted, on the basis of high-temperature x…

cond-mat.mtrl-sci2026

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

Molten fluoride salts are promising heat-transfer media for advanced molten salt reactors (MSRs), where reliable thermophysical property determination is critical for component des…

cond-mat.mtrl-sci2026

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…

cond-mat.mtrl-sci2026★ 1 cited

Thermal Conductivity and Temperature-Induced Band Gap Renormalization in Crystalline and Amorphous Ga $_{2}$ O $_{3}$

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…

math.OC2026

Global Optimization of Atomic Clusters via Physically-Constrained Tensor Train Decomposition

Konstantin Sozykin, Nikita Rybin, Andrei Chertkov +5

The global optimization of atomic clusters represents a fundamental challenge in computational chemistry and materials science due to the exponential growth of local minima with sy…

Thermal expansion mechanisms, heat transport, and band-gap renormalization in strongly anharmonic Rb2​SO4​, Rb2​Ca2​(SO4​)3​, and Ba3​Lu(BO3​)3​ from machine-learned interatomic potentials

Integrating moment tensor potentials with finite-element modeling for heat transfer prediction in FLiBe-based molten salt systems

Machine-Learned Interatomic Potentials for Predicting Physicochemical Properties of Molten Metal-Salt Systems for Calcium Electrolysis

Thermal Conductivity and Temperature-Induced Band Gap Renormalization in Crystalline and Amorphous Ga2​O3​

Global Optimization of Atomic Clusters via Physically-Constrained Tensor Train Decomposition

Thermal expansion mechanisms, heat transport, and band-gap renormalization in strongly anharmonic Rb $_{2}$ SO $_{4}$ , Rb $_{2}$ Ca $_{2}$ (SO $_{4}$ ) $_{3}$ , and Ba $_{3}$ Lu(BO $_{3}$ ) $_{3}$ from machine-learned interatomic potentials

Thermal Conductivity and Temperature-Induced Band Gap Renormalization in Crystalline and Amorphous Ga $_{2}$ O $_{3}$