Personal Websites

Dmitry Aksyonov

Senior Research Scientist
Center for Energy Science and Technology

Dmitry started his research at Belgorod State University (BSU) in 2008 studying grain boundary segregation of C,N,O, Fe impurities and precipitation of Ti-C phases in hcp titanium using DFT methods. In 2014 he defended his Candidate of Sciences degree in Physics and Mathematics. During 2013-2014 Dmitry worked at Max-Planck-Institute for Iron Research (MPIE), Düsseldorf, with T. Hickel and Prof. J. Neugebauer.

At Skoltech, Dmitry studies and designs new inorganic materials for cathodes of secondary metal-ion batteries (Li-ion, Na-ion, K-ion, Li-air) using computational methods.  He leads development of special software SIMAN
for high-throughput DFT calculations.


If you are interested in computational materials science and would like to work in my group during your Master or PhD study at Skoltech please send me your CV .  My group is  small, which gives you more opportunities to learn from your supervisor, while being immersed in Energy Center and Skoltech community.

Available projects for students:

  1. Study of electrochemical activity for surfaces of cathode materials used in metal-ion batteries using computer modelling
  2. Study of electronic correlations influence on the properties of transition metal layered oxides with metallic states.
  3. Development of method for searching of new transition metal polyanionic structures using evolutionary and random sorting algorithms.
  4. Development of method for searching percolation paths in complex polyanionic crystal structures
  5. Development of web-interface for online DFT calculations of materials properties
  6. Creation of a method for the automatic construction of empirical potentials based on DFT calculations.
  7. Creation a method for automatic calculation of IR spectra

Current projects:

Density functional theory study of cathode materials for battery applications.

Study of alkali ion diffusion mechanisms in battery cathode materials (LiFePO4, Na2FePO4F, KVPO4F).

Study of point and surface defects in battery cathode materials.

Prediction of catalytic activity of transition metal oxides.

Development of computational framework SIMAN for high-throughput DFT calculations.

Development of materials database at Skoltech.


Past projects:

Study of grain boundary segregation and precipitation in titanium using first-principles,

Study of radiation swelling mechanism in vanadium radiation-resistant alloy

Prediction of hydrogen solubility in titanium

Keywords: Computational materials science, transition metal oxides, metallic alloys, defects of atomic structure, interface segregation, diffusion, metal-ion battery cathode materials, density functional theory, development of computational techniques.

My current group:

  1. Postdoc Anton Boev
  2. MSc German Vershinin

Previous members

  1. MSc Irina Varlamova
  2. intern Flor Garza

If you are interested in computational materials science and would like to work with me please send your CV .



For full publication list see here  Google Scholar


  1. D.A. Aksyonov, I. Varlamova, I.A. Trussov, A.A. Savina, A. Senyshyn, K.J. Stevenson, A.M. Abakumov, A. Zhugayevych, S.S. Fedotov, Hydroxyl Defects in LiFePO4 Cathode Material: DFT+U and an Experimental Study, Inorg. Chem. 60 (2021) 5497–5506.
  2. A.O. Boev, S.S. Fedotov, A.M. Abakumov, K.J. Stevenson, G. Henkelman, D.A. Aksyonov, The role of antisite defect pairs in surface reconstruction of layered AMO2 oxides: A DFT+ U study, Appl. Surf. Sci. (2020) 147750.
  3. S.S. Fedotov, N. D. Luchinin, D.A. Aksyonov, A. V. Morozov, S.V. Ryazantsev, K. J. Stevenson, A.M. Abakumov, E.V. Antipov, Titanium-based potassium-ion battery positive electrode with  extraordinarily high redox potential, Nature Communications, 11, 1484 (2020). IF = 11.88
  4. M.A. Kirsanova, A.S. Akmaev, D.A. Aksyonov, S. V Ryazantsev, V.A. Nikitina, D.S. Filimonov, M. Avdeev, A.M. Abakumov, Monoclinic α-Na 2 FePO 4 F with Strong Antisite Disorder and Enhanced Na + Diffusion, Inorg. Chem. 59 (2020) 16225–16237.
  5. I. V. Tereshchenko, D.A. Aksyonov, A. Zhugayevych, E. V. Antipov, A.M. Abakumov, Reversible electrochemical potassium deintercalation from >4 V positive electrode material K6(VO)2(V2O3)2(PO4)4(P2O7), Solid State Ionics. 357 (2020) 115468.
  6. Kartamyshev, A.I., Lipnitskii, A.G., Boev, A.O., Nelasov, I.V., Maksimenko, V.N., Aksyonov, D.A. and Nguyen, T.K., 2020. Angular dependent interatomic potential for Ti–V system for molecular dynamics simulations. Modelling and Simulation in Materials Science and Engineering,  28(5), p.055010.


  1. Drozhzhin, O.A., Sobolev, A.V., Sumanov, V.D., Glazkova, I.S., Aksyonov, D., Grebenshchikova, A.D., Tyablikov, O.A., Alekseeva, A.M., Mikheev, I.V., Dovgaliuk, I. and Chernyshov, D., 2019. Exploring the Origin of the Superior Electrochemical Performance of Hydrothermally Prepared Li-Rich Lithium Iron Phosphate Li1+δ Fe1-δ PO 4 . The Journal of Physical Chemistry C.
  2. Fedotov, S.S., Aksyonov, D.A., Samarin, A.S., Karakulina, O.M., Hadermann, J., Stevenson, K.J., Khasanova, N.R., Abakumov, A.M. and Antipov, E.V., 2019. Tuning the Crystal Structure of A2CoPO4F (A= Li, Na) Fluoride‐Phosphates: A New Layered Polymorph of LiNaCoPO4F. European Journal of Inorganic Chemistry,, IF=2.578
  3. V.D. Sumanov, D.А. Aksyonov, O.A. Drozhzhin, I.A. Presniakov, A.V. Sobolev., A.A. Tsirlin, D. Rupasov, A. Senyshyn, K.J. Stevenson, E. Antipov, A.M. Abakumov, “Hydrotriphylites” as cathode materials for Li-ion batteries, submitted to Chemistry of Materials 31, no. 14,  5035-5046 (2019). IF = 9.890 
  4. O.A. Drozhzhin, I.V. Tertov, A.M. Alekseeva, D.A. Aksyonov, K.J. Stevenson, A.M. Abakumov, E.V. Antipov, β-NaVP2O7 as a superior electrode material for Na-ion batteries,  Chemistry of Materials 31, 7463-7469, (2019). IF = 9.890 
  5. A.O. Boev, D.A. Aksyonov, A.I. Kartamyshev, V.N. Maksimenko, I.V Nelasov,  A.G. Lipnitskii, Self-point defect trapping responsible for radiation swelling reduction in V-Ti alloys, under submission to Journal of Nuclear Materials (2019). IF = 2.51 
  6. M.A. Kirsanova, V.D. Okatenko, D.A. Aksyonov, R.P. Forslund, J.T. Mefford, K.J. Stevenson, and A.M. Abakumov, Bifunctional OER/ORR catalytic activity in the tetrahedral YBaCo4O7.3 oxide, Journal of Materials Chemistry A. 7, 1, 330–341 (2019).  IF = 9.931 
  7. M.A. Kirsanova,  D.A. Aksyonov,  O.V. Maximova, L.V. Shvanskaya, A.N. Vasiliev, A.A. Tsirlin, and A.M. Abakumov, Crystal Structures and Low-Dimensional Ferromagnetism of Sodium Nickel Phosphates Na5Ni2(PO4)3·H2O and Na6Ni2(PO4)3OH. Inorganic Chemistry. 58, 1, 610–621 (2019). IF = 4.70


  1. D.A. Aksyonov, S.S. Fedotov, S.S. Stevenson, A. Zhugayevych, Understanding migration barriers for monovalent ion insertion in transition metal oxide and phosphate based cathode materials: A DFT study. Computational Materials Science, 154, 449-458 (2018)
  2. S.S. Fedotov, A.S. Samarin, V.A. Nikitina, D.A. Aksyonov, S.A. Sokolov, A. Zhugayevych, K.J. Stevenson, N.R. Khasanova, A.M. Abakumov, E.V. Antipov, Reversible facile Rb+ and K+ ions de/insertion in a KTiOPO 4-type RbVPO 4 F cathode material. J. Mater. Chem. A 6 14420 (2018).
  3. I. V. Tereshchenko, D.А. Aksyonov, O. A. Drozhzhin, I. A. Presniakov, A. V. Sobolev, A. Zhugayevych, K. Stevenson, E. V. Antipov, A. M. Abakumov, The role of semi-labile oxygen atoms for intercalation chemistry of the metal-ion battery polyanion cathodes  J. Am. Chem. Soc., 140 (11), 3994–4003 (2018)
  4. D.A. Aksyonov, A.G. Lipnitskii, Solubility and grain boundary segregation of iron in hcp titanium: A computational study. Comput. Mater. Sci. 137, 266–272 (2017).
  5. A.O. Boev, D.A. Aksyonov, A.I. Kartamyshev, V.N. Maksimenko, I.V Nelasov,  A.G. Lipnitskii, Interaction of Ti and Cr atoms with point defects in bcc vanadium: A DFT study. J. Nucl. Mater. 492, 14–21 (2017).
  6. D.A. Aksyonov,  T. Hickel, J. Neugebauer, A.G. Lipnitskii,  The impact of carbon and oxygen in alpha-titanium: ab initio study of solution enthalpies and grain boundary segregation. J. Phys. Condens. Matter 28, 385001 (2016).
  7. D.O. Poletaev, D.A. Aksyonov, D.D. Vo, A.G. Lipnitskii, Hydrogen solubility in hcp titanium with the account of vacancy complexes and hydrides: A DFT study. Comput. Mater. Sci. 114, 199–208 (2016).
  8. D.O. Poletaev, A.G. Lipnitskii, A.I. Kartamyshev,  D.A. Aksyonov, E.S. Tkachev, S.S. Manokhin, Y.R., Kolobov, Ab initio-based prediction and TEM study of silicide precipitation in titanium. Comput. Mater. Sci. 95, 456–463 (2014).
  9. D.A. Aksyonov, A.G. Lipnitskii, Y.R., Kolobov,  Grain boundary segregation of C, N and O in hexagonal close-packed titanium from first principles. Model. Simul. Mater. Sci. Eng. 21, 75009 (2013).
  10. D.A. Aksyonov, A.G. Lipnitskii, Y.R., Kolobov, Ab initio study of Ti–C precipitates in hcp titanium: Formation energies, elastic moduli and theoretical diffraction patterns. Comput. Mater. Sci. 65, 434–441 (2012).
  11. D.A. Aksyonov, A.G. Lipnitskii, Y.R., Kolobov, Ab initio calculation of characteristics of a hcp Ti-C system in α-titanium. Russ. Phys. J. 52, 1047–1051 (2009).

Belgorod State University, Belgorod, RU, Physics and Engineering, Specialist, 2011

Belgorod State University, Belgorod, RU, Condensed Matter Physics, Candidate of Science, 2014

2014 DAAD Scholarship: «Research fellowship for young scientists»

2013 Scholarship of the Russian Federation President for young scientists

2013 Scholarship of the Belgorod governor for young scientists

2011 Scholarship of the Russian Federation President for young scientists

2010 Scholarship of the Russian Federation Government for young scientists