Professor: Andriy Zhugayevych
Dmitry started his research activity in 2008 being a second year student at Belgorod State University (BSU). He was working in the Laboratory of Theoretical Investigations and Computer Simulation under supervision of A.G. Lipnitskii studying grain boundary segregation of impurities and precipitation of Ti-C phases in titanium alloys using quantum mechanics approaches. Dmitry graduated from BSU with honors in 2011, and defended his Candidate of Sciences degree in Physics and Mathematics in 2014. Dmitry won DAAD scholarship for young scientists in 2013 to continue his research at Max-Planck-Institute for Iron Research (MPIE), Düsseldorf, Germany. He worked there in the Computational Materials Design Department headed by Prof. J. Neugebauer with the assistance of T. Hickel.
Dmitry is also interested in mechanical and electrical engineering. Since 2014, he has been engaged in the tasks related to assembling logging trucks and development of geophysical equipment for magnetic testing of iron boreholes at GEOTECH Company in Belgorod, Russia.
At Skoltech, Dmitry is developing state-of-the-art methods for first-principles modelling of materials and use them for studying cathode materials of rechargeable batteries.
Density functional theory study of transition metal oxides 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.
Development of computational framework SIMAN for high-throughput DFT calculations.
Development of materials database of CEE CREI.
1. Aksyonov, D. A. & Lipnitskii, A. G. Solubility and grain boundary segregation of iron in hcp titanium: A computational study. Comput. Mater. Sci. 137, 266–272 (2017).
2. Aksyonov, D. A., Hickel, T., Neugebauer, J. & Lipnitskii, A. G. 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).
3. Aksyonov, D. A., Lipnitskii, A. G. & Kolobov, Y. R. Grain boundary segregation of C, N and O in hexagonal close-packed titanium from first principles. Model. Simul. Mater. Sci. Eng. 21, 75009 (2013).
4. Aksyonov, D. A., Lipnitskii, A. G. & Kolobov, Y. R. 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).
5. Boev, A. O. et al. Interaction of Ti and Cr atoms with point defects in bcc vanadium: A DFT study. J. Nucl. Mater. 492, 14–21 (2017).
6. Poletaev, D. O. et al. Ab initio-based prediction and TEM study of silicide precipitation in titanium. Comput. Mater. Sci. 95, 456–463 (2014).
7. Poletaev, D. O., Aksyonov, D. A., Vo, D. D. & Lipnitskii, A. G. Hydrogen solubility in hcp titanium with the account of vacancy complexes and hydrides: A DFT study. Comput. Mater. Sci. 114, 199–208 (2016).
8. Lipnitskii, A. G., Aksenov, D. A. & Kolobov, Y. R. 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
Computational study of condensed materials; transition metal oxides; metallic alloys; defects of atomic structure; interface segregation; batteries; density functional theory; development of computational techniques.
Study of grain boundary segregation and precipitation in titanium using first-principles,
Solubility of hydrogen
Molecular dynamics and Monte-Carlo methods.
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