Anton Boev

Senior Research Scientist

Anton Boev is a Senior Research Scientist at Skoltech Center for Energy Science and Technology. His research focuses on the computational design and modeling of next-generation metal-ion and solid-state battery materials in close collaboration with experimental groups. His work is primarily devoted to defect chemistry, ion transport mechanisms, and electrode/electrolyte interfacial phenomena governing the stability and performance of energy storage materials.

Anton began his research career at Belgorod State University, where he studied radiation-induced defects and mass transport processes in metallic materials using atomistic modeling approaches. In 2019, he received his PhD in Condensed Matter Physics with a thesis focused on the influence of titanium on the structure and mobility of point defects in vanadium alloys. During his career, he worked at Belgorod State University and the Institute of Strength Physics and Materials Science of the Siberian Branch of the Russian Academy of Sciences.

Since joining Skoltech in 2020, Anton has been involved in the study of cathode materials, solid electrolytes, and interfacial processes in advanced battery systems. His research aims to uncover the fundamental mechanisms governing degradation, stability, and electrochemical performance in energy storage materials. He applies density functional theory and molecular dynamics methods to investigate the relationship between atomic-scale structure and functional properties of materials.

Center for Energy Science and Technology

a.boev@skoltech.ru

Scientific identifiers

H-index = 16

Research groups

Education

2010 –2015

Specialist in the field of nanomaterials, Diploma with distinction (GPA 5.00), Belgorod State University, Belgorod, Russia

2015 –2019

Physics and Astronomy graduate program, Belgorod State University, Belgorod

2019

Candidate of Sciences in Physics and Mathematics (PhD), Laboratory of Theoretical investigations and Computer simulation, Belgorod State University, Belgorod, Russia Specialty: Condensed Matter Physics Topic: Effect of alloying on the radiation swelling of vanadium alloys

Research and working experience

2014 –2016

Laboratory Assistant, Laboratory of Theoretical investigations and Computer simulation, Belgorod State University, Belgorod, Russia

2017 –2018

Engineer Research Scientist, Institute of Strength Physics and Materials Science, Siberian Branch Russian Academy of Sciences, Tomsk, Russia

2019 –2019

Engineer Research Scientist, Laboratory of Theoretical investigations and Computer simulation, Belgorod State University, Belgorod, Russia

2020 –2025

Research Scientist, Center for Energy Science and Technology, Skolkovo Institute of Science and Technology, Moscow, Russian Federation

2026

Senior Research Scientist, Center for Energy Science and Technology, Skolkovo Institute of Science and Technology, Moscow, Russian Federation

Publications

2026

1) Savina, A. A., Sitnikova, L. A., Morozov, A. V., Nasser, S., Boev, A. O., Davydov, N. D., ... & Abakumov, A. M. Ta‐Driven Suppression of Transition Metal Interdiffusion and Particle Coarsening in Concentration Gradient Ni‐Rich Cathodes for Li‐Ion Batteries //Advanced Functional Materials. – 2025. – С. e23170.(Q1, IF = 19)

2025

1) Boev, A. O., & Aksyonov, D. A. (2025). Origin of capacity retention in Ti-doped LiCoO2: An AIMD study of Ti segregation effects on antisite defects, oxygen vacancies, and Li-ion charge transfer at the LiCoO2/EC interface. Applied Surface Science, 701, 163162. https://doi.org/10.1016/j.apsusc.2025.163162 (Q1, IF = 7)

2) Moiseev, I., Golubnichiy, A., Pavlova, A., Burov, A., Boev, A., Komayko, A., ... & Abakumov, A. M. (2025). The rivet effect: a new insight into improving structural stability in Mg-doped Ni-rich single-crystal layered oxide cathodes for Li-ion batteries. Journal of Materials Chemistry A, 13(17), 12581-12597. (Q1, IF = 10)

2024

1) Boev, A. O., Arsentev, M. Y., Fedotov, S. S., Abakumov, A. M., & Aksyonov, D. A. (2024). Origin of surface segregation in LiCoO 2: A DFT+ U study. Physical Review Materials, 8(5), 055403. (Q1)

2) Fedoseeva, A., Klauz, A., Iskandarov, N., Boev, A., Aksyonov, D., & Kaibyshev, R. (2024). Effect of the Cu additives on strain-induced coarsening of the Laves phase in Re-containing 10% Cr–3% Co martensitic steels. Materials Science and Engineering: A, 897, 146306. (Q1)

3) A. S. Burov, A. O. Boev, A. M. Abakumov, and D. A. Aksyonov. Mechanism of Li+ charge transfer at Li/Li7La3Zr2O12 interfaces: A density functional theory study. (2024) Phys. Rev. B, 109, 045305 DOI: 10.1103/PhysRevB.109.045305 (Q1)

2023

1) A. Kartamyshev, D. Poletaev, A. Boev, D. Aksyonov. Weak segregation and accelerated diffusion of Li at twin boundaries in Cu from DFT: Implications for current collectors in Li-ion batteries.(2023) Comp. Mat. Sci, 230, 112517. DOI: 10.1016/j.commatsci.2023.112517 (Q1)

2) A. Savina, A. Boev, E. Orlova, A. Morozov, A. Abakumov. Nickel as a key element in the future energy. (2023) Russ. Chem. Rev, 92, 7. DOI:10.59761/RCR5086 (Q1)

3) Aksyonov, D. A., Boev, A. O., Fedotov, S. S., Abakumov, A. M. Computational insights into ionic conductivity of transition metal electrode materials for metal-ion batteries - A review. (2023) Solid State Ionics, 393, 116170. DOI:10.1016/j.ssi.2023.116170 (Q1)

4) Skvortsova, I. A., Orlova, E. D., Boev, A. O., Aksyonov, D. A., Moiseev, I., Pazhetnov, E. M., ...Abakumov, A. M Comprehensive analysis of boron-induced modification in LiNi0.8Mn0.1Co0.1O2 positive electrode material for lithium-ion batteries. (2023) Journal of Power Sources, 583, 233571.DOI:10.1016/j.jpowsour.2023.233571 (Q1)

2022

1) Morozov A. V. , Paik H., Boev, A. O., Aksyonov, D. A., Lipovskikh, S. A., Stevenson, K. J., Rupp J., Abakumov, A. M. Thermodynamics as a Driving Factor of LiCoO2 Grain Growth on Nanocrystalline Ta-LLZO Thin Films for All-Solid-State Batteries //ACS Applied Materials & Interfaces. – 2022. – Т. 14. – №. 35. – С. 39907-39916. https://pubs.acs.org/doi/abs/10.1021/acsami.2c07176 (IF - 10.383 (Q1))

2) Morozov, A. V., Moiseev, I. A., Savina, A. A., Boev, A. O., Aksyonov, D. A., Zhang, L., ... & Abakumov, A. M. (2022). Retardation of Structure Densification by Increasing Covalency in Li-Rich Layered Oxide Positive Electrodes for Li-Ion Batteries. Chemistry of Materials, 34(15), 6779-6791. (IF - 10.508 (Q1)) https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.2c00921

3) Nelasov, I. V., Kartamyshev, A. I., Boev, A. O., & Kolobov, Y. R. (2022). High-speed mass transfer in the W–Cu pseudo-alloy. Solid State Communications, 347, 114708. (Q2)

4) Savina, A. A., Saiutina, V. V., Morozov, A. V., Boev, A. O., Aksyonov, D. A., Dejoie, C., ... & Abakumov, A. M. (2022). Chemistry, Local Molybdenum Clustering, and Electrochemistry in the Li2+ x Mo1–x O3 Solid Solutions. Inorganic Chemistry, 61(14), 5637-5652. (IF - 5.165 (Q1)) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.2c00420

5) M.R. Gazizov, A.O. Boev, C.D. Marioara, R. Holmestad, M.Yu. Gazizova, R.O. Kaibyshev. Edge interfaces of the Ω plates in a peak-aged Al-Cu-Mg-Ag alloy. Materials Characterization, 111747. DOI:10.1016/j.matchar.2022.111747 (IF (JCR) - 4.342 (Q1))

2021

1) Gazizov, M. R., Boev, A. O., Marioara, C. D., Holmestad, R., Aksyonov, D. A., Gazizova, M. Y., & Kaibyshev, R. O. (2021). Precipitate/matrix incompatibilities related to the {111} Al Ω plates in an Al-Cu-Mg-Ag alloy. Materials Characterization, 111586. https://pubs.acs.org/doi/full/10.1021/acsaem.1c00872 DOI:10.1016/j.matchar.2021.111586 (IF(JCR) - 4.342 (Q1))

2) Abakumov A. M., Li C., Boev A.O., Aksyonov D. A., Savina A. A., Abakumova T. A., Van Tendeloo G, Bals S. (2021). Grain Boundaries as a Diffusion-Limiting Factor in Lithium-Rich NMC Cathodes for High-Energy Lithium-Ion Batteries. ACS Applied Energy Materials, 4(7), 6777-6786. https://pubs.acs.org/doi/full/10.1021/acsaem.1c00872 DOI:10.1021/acsaem.1c00872(IF (JCR) - 6.024 (Q1))

3) Nelasov, I. V., Kartamyshev, A. I., Boev, A. O., Lipnitskii, A. G., Kolobov, Y. R., & Nguyen, T. K. (2021). Molecular dynamics simulation of the behavior of titanium under high-speed deformation. Modelling and Simulation in Materials Science and Engineering, 29(6), 065007. https://iopscience.iop.org/article/10.1088/1361-651X/ac0c22/pdf DOI:10.1088/1361-651X/ac0c22 (IF (JCR) - 2.248 (Q2))

4) Boev, A. O., Fedotov, S. S., Stevenson, K. J., & Aksyonov, D. A. (2021). High-throughput computational screening of cathode materials for Li-O2 battery. Computational Materials Science, 197, 110592.https://www.sciencedirect.com/science/article/pii/S0927025621003190 DOI:10.1016/j.commatsci.2021.110592 (IF (JCR) - 2.863 (Q1))

5) Boev, A. O., Nelasov, I. V., Lipnitskii, A. G., Kartamyshev, A. I., & Aksyonov, D. A. (2021). Self-point defect trapping responsible for radiation swelling reduction in V-Ti alloys. Solid State Communications, 329, 114252. https://www.sciencedirect.com/science/article/pii/S0038109821000648 DOI:10.1016/j.ssc.2021.114252 (IF (JCR) - 1.804 (Q2))

6) Vershinina T. N., Bobrikov, I. A., Sumnikov, S. V., Boev, A. O., Balagurov, A. M., Mohamed, A. K., & Golovin, I. S. Crystal structure and phase composition evolution during heat treatment of Fe-45Ga alloy //Intermetallics. – 2021. – Т. 131. – С. 107110. https://www.sciencedirect.com/science/article/pii/S0966979521000273 DOI: 10.1016/j.intermet.2021.107110 IF (JCR) - 3.398 (Q1)

7) Gazizov M. R., Boev A. O., Marioara, C. D., Andersen, S. J., Holmestad, R., Kaibyshev, R. O., Aksyonov D.A., Krasnikov, V. S. The unique hybrid precipitate in a peak-aged Al-Cu-Mg-Ag alloy //Scripta Materialia. – 2021. – Т. 194. – С. 113669. https://www.sciencedirect.com/science/article/pii/S1359646220307910 DOI: 10.1016/j.scriptamat.2020.113669 IF (JCR) - 5.079 (Q1)

8) Morozov, A. V., Savina, A. A., Boev, A. O., Antipov, E. V., & Abakumov, A. M. (2021). Li-based layered nickel–tin oxide obtained through electrochemically-driven cation exchange. RSC Advances, 11(46), 28593-28601. https://pubs.rsc.org/en/content/articlehtml/2021/ra/d1ra05246b DOI:10.1039/D1RA05246B (IF (JCR) - 3.361 (Q1))

9) Leineweber A., Becker, H., Boev, A., Bobrikov, I. A., Balagurov, A. M., & Golovin, I. S. Fe13Ga9 intermetallic in bcc-base Fe–Ga alloy //Intermetallics. – 2021. – Т. 131. – С. 107059. https://www.sciencedirect.com/science/article/pii/S0966979520309638 DOI: 10.1016/j.intermet.2020.107059 IF (JCR) - 3.398 (Q1)

10) Boev A.O., Fedotov S.S., Abakumov A.M., Stevenson K.J., Henkelman G., and Aksyonov D.A. The role of antisite defect pairs in surface reconstruction of layered AMO2 oxides:A DFT+U study / Applied Surface Science. – 2021. – Т. 537. – С. 147750. https://www.sciencedirect.com/science/article/pii/S0169433220325071 DOI:10.1016/j.apsusc.2020.147750IF (JCR) - 6.182 (Q1)