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Anton Boev

Anton started his research at Belgorod State University (BSU) in 2010 studying vanadium-titanium alloys for fusion reactors using DFT methods. In 2019 he defended his Candidate of Sciences degree in Physics and Mathematics. Anton has been working at Skoltech since 2020.

Supervisor: Dmitry Aksyonov

Current projects:

  • Search for new materials of gas electrodes for lithium and sodium-oxygen batteries: predictive computer simulation and experimental verification
  • Computational study of Li-rich cathode materials
  • Computational study of ionic conductivity in solid electrolytes for solid-state batteries.
  • Calculation of Li diffusion barriers and diffusion coefficients in the bulk, at grain boundaries, and at interfaces of solid electrolytes with density functional theory and molecular dynamics.


Past projects:

  • Search for low swelling vanadium alloys using computer simulation
  • Construction of  binary interatomic potentials  for molecular dynamics simulation
  • Cu/Nb nanolaminates study



  • Python-based manager for first-principles calculations SIMAN


Personal online-courses for students:

Atomistic modeling in materials science (Webinar)

Nanocoatings and layered metallic nanostructures



  • Patent No. RU160505 U1

My profile in Google Scholar

List of planned publications in 2021-22

  • Boev A.O., Aksyonov D.A. et. al. Computational study of surface segregation in layered (Li,Na)CoO2 oxides. (preparing for submission)
  • A V. Morozov, I A. Moiseev, A A. Savina, A O. Boev, D A. Aksyonov, V A. Nikitina, E V. Antipov, A M. Abakumov. Retardation of structure densification by Ru doping in Li-rich
    layered oxide positive electrodes for Li-ion batteries. (preparing for submission)
  • A. V. Morozov, A O. Boev, D A. Aksyonov, S A. Lipovskikh, H Paik, J L. M. Rupp & A M. Abakumov. Thermodynamics as a driving factor of LCO grain growth in LCO/Ta-LLZO thin
    films for all-solid-state batteries (preparing for submission)
  • M.R. Gazizov, A.O. Boev, C.D. Marioara, R. Holmestad, M.Yu. Gazizova, R.O. Kaibyshev. Edge interfaces of the plates in a peak-aged Al-Cu-Mg-Ag alloy / Materials Characterization.
    (under review)


List of published articles


  1. 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. DOI:10.1039/D1RA05246B (IF (JCR) – 3.361 (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. DOI:10.1021/acsaem.1c00872 (IF (JCR) – 6.024 (Q1))
  3. Boev A.O., Fedotov S.S., Stevenson K.J., Aksyonov D.A.  High-throughput computational screening of cathode materials for Li-O2 battery / Computational Materials Science. – 2021.
  4. Boev A.O., Fedotov, S. S., Abakumov, A. M., Stevenson, K. J., Henkelman, G., & Aksyonov, D. A. (2021). The role of antisite defect pairs in surface reconstruction of layered AMO2 oxides: A DFT+U study. Applied Surface Science, 537, 147750. DOI:10.1016/j.apsusc.2020.147750 (IF (JCR) – 6.182 (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. DOI:10.1016/j.ssc.2021.114252 (IF (JCR) – 1.804 (Q2)) 
  6. 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. IF = 5.079
  7. 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 plates in an Al-Cu-Mg-Ag alloy. Materials Characterization, 111586. DOI:10.1016/j.matchar.2021.111586 (IF (JCR) – 4.342 (Q1))
  8. Vershinina, T. N., Bobrikov, I. A., Sumnikov, S. V., Boev, A. O., Balagurov, A. M., Mohamed, A. K., & Golovin, I. S. (2021). Crystal structure and phase composition evolution during heat treatment of Fe-45Ga alloy. Intermetallics, 131, 107110. DOI: 10.1016/j.intermet.2021.107110 (IF (JCR) – 3.398 (Q1))
  9. Leineweber, A., Becker, H., Boev, A., Bobrikov, I. A., Balagurov, A. M., Golovin, I. S. (2021). Fe13Ga9 intermetallic in bcc-base Fe–Ga alloy. Intermetallics, 131, 107059. DOI: 10.1016/j.intermet.2020.107059 (IF (JCR) – 3.398 (Q1))
  10. 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. DOI:10.1088/1361- 651X/ac0c22 (IF (JCR) – 2.248 (Q2))


  1.  Boev A.O., Poletaev D.O., Kartamyshev A.I., Boeva M.V., Vershinina T.N. Influence of Mo10Ni3C3B phase on hardness and fracture toughness of Mo-Ni-C-B cermet: an experimental and theoretical study / Letters on materials, 2020, 10(4) 387-391
  2.  Kartamyshev A. I., Lipnitskii A. G., Boev A.O., Nelasov I., Maksimenko V. N., Aksyonov D. A., Nguyen T. K. Angular dependent interatomic potential for Ti–V system for molecular dynamics simulations //Model. and Simul. in Mat. Sci. and Eng. – 2020. – T. 28. – 5.
  3.  Vershinina T. N., Boev A. O., Ivanov M. B. Crystal structure of a new Mo10Ni3C3B phase//Vacuum. – 2020. – C. 109034.



  1. Boev A.O., Zolnlkov K.P., Nelasov I.V., Lipnitskii A.G. Molecular dynamics simulation of primary radiation damage in vanadium and alloy V-4Ti //Journal of Physics: Conference Series.– IOP Publishing, 2019. – T. 1147. – No. 1. – C. 012087.



  1. Boev A.O., Zolnikov K.P., Nelasov I.V., Lipnitskii A.G. Molecular dynamics simulation of primary radiation damage in vanadium and alloy V-4Ti /Journal of Physics: Conference Series.– AIP Publishing, 2018. – T. 8. – No.3. – C. 263-267.



  1. Boev A.O., Aksyonov D.A., Kartamyshev A.I., Maksimenko V.N., Nelasov I.V., LipnitskiiA.G. Interaction of Ti and Cr atoms with point defects in bcc vanadium: A DFT study /Journal of Nuclear Materials, 2017, Vol. 492, P. 14-21
  2. Boev, A.O., Nelasov, I.V., Maksimenko, V.N., Lipnitskii, A.G., Saveliev, V.N., Kartamyshev, A.I. Molecular Dynamics Simulations of the Excess Vacancy Evolution in V and V-4Ti / Defect and Diffusion Forum. – Trans Tech Publications, 2017. – T. 375. – C. 153-166.
  3. Boev, A. O., Lipnitskii, A. G., Nelasov, I. V., Saveliev, V. N., Kartamyshev, A. I., Maksimenko, V. N., Zolnikov, K. P. Molecular dynamic simulations of the interaction of interstitial atoms with vacancy complexes in V and V-4Ti /AIP Conference Proceedings, 2017. – T. 1909. – 1.


Candidate of Sciences in Physics and Mathematics (PhD), Laboratory of Theoretical investigations and Computer simulation, Belgorod State University, Belgorod, Russia

Topic: Effect of alloying on the radiation swelling of vanadium alloys



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

Topic: Description of the interaction between atoms in Ti-V binary system


  • 9.2018 – 9.2019 Scholarship of the Russian Federation Government for young scientists
  • 9.2018 – 9.2019 Scholarship of the Belgorod governor for young scientists
  • 9.2017 – 9.2018 Scholarship of the Belgorod governor for young scientists
  • 9.2016 – 9.2017 Scholarship of the Belgorod governor for young scientists
  • 9.2014 – 9.2015 Scholarship of the Russian Federation President for young scientists
  • 9.2012 – 9.2013 Scholarship of the Russian Federation President for young scientists
  • 9.2011 – 9.2012 Scholarship of the Russian Federation Government for young scientists


Honours and Awards

2018 The second-degree winner of All-Russian Olympiad “Nanotechnology – a breakthrough into the future”

2015 The winner of the “3K Olympiad” in the area of Metallurgy

2015 The second-degree winner of innovative projects within the framework of the international exhibition-congress “High technologies. Innovation. Investments “for the project” Portable aromatherapy device with microcontroller”

2015 The winner of «Student-Researcher» contest, Belgorod State University