Download Specialization: 010600 Applied Mathematics and Physics

Specialization: 010600 Applied Mathematics and Physics
Program: 02 Quantum radio physics
Program manager: Dr. A.V. Komolkin
Department of Quantum Magnetic Phenomena
Scientific adviser: Dr. M.G. Shelyapina
Reviewer: Dr. A.V. Donets
Phase transitions in the magnesium-hydrogen system: a density functional
theory study
Klyukin Konstantin Aleksandrovich
This work was devoted to the theoretical investigation of stability and electronic structure
of magnesium-based thin films with addition of transition metals (Nb, Ti) and phase
transitions in magnesium near the Mg/Nb interface border upon the hydrogenation.
We have obtained the following results:
 near the interface Mg keeps the bcc structure of Nb
 phase transition of magnesium from hcp to bcc phase was investigated; it was found,
that during the hcp-bcc phase transition, at first, the shear deformation dominated, but
at the end of transformation the slide displacement becomes stronger.
 magnesium bcc phase is metastable and is held only by the addition of niobium, upon
the of hydrogenation it may be transformed into the fcc phase.
 it was found that hydrogen atoms prefer to occupy the octahedral interstitial sites in
the hcp structure and tetrahedral ones in the fcc and bcc structures.
 hydrogen diffusion paths in the empty Mg bcc and fcc lattice were also investigated. It
was found that the bcc structure is the best promoter of hydrogen diffusion into the
metallic lattice of magnesium.
These researches will help in development of new hydrogen storage materials, namely Mgbase metallic alloys and thin films with transition metal additives.
The list of the publications
1. K. Klyukin, M.G. Shelyapina, “Modelling of Mg/Nb thin film: FLAPW method” (in
Russian), Proceedings of the Student Conference “Physics and Progress”, St.
Petersburg, p.208-211 (2009).
2. K. Klyukin, M.G. Shelyapina, D. Fruchart, “Modeling of Mg/Ti and Mg/Nb thin films
for hydrogen storage”, Solid State Phenomena 170, p. 298-301 (2011).
3. K. Klyukin, M.G. Shelyapina, “Hydrogen induced phase transitions in magnesium: an
initio study”, Proceedings of the International Student Conference "Science and
Progress“, St. Petersburg, accepted (2011)
4. K. Klyukin, “Modelling of Mg/Nb thin film: FLAPW method”(in Russian), Student
conference “Physics and Progress” St. Petersburg, Book of abstracts, p. 81 (2009).
5. K. Klyukin, M.G. Shelyapina, “Modeling of Mg/Ti thin film” (in Russian), 6th student
school-conference “Magnetic resonance and its applications”, St.Peterburg, book of
abstracts, p.171-173 (2009).
6. K. Klyukin, M.G. Shelyapina, D. Fruchart, “Modeling of Mg/Ti and Mg/Nb thin films
for hydrogen storage”, 17th International Conference “Solid Compounds of Transition
Elements”, Annecy, France, Book of Abstracts, p.40 (2010).
7. K. Klyukin, M.G. Shelyapina, “Modeling of Mg/Ti and Mg/Nb thin films – new
hydrogen storage materials” (in Russian), Russian conference “Physical problems of
hydrogen energy”, Book of abstracts, p. 209-210 (2010).
8. K. Klyukin, “Ab initio study of stacking and stability of Mg/Ti and Mg/Nb thin films hydrogen storage materials”, International Student Conference "Science and
Progress“, St. Petersburg, Conference Abstracts, p. 87 (2010).
9. K. Klyukin, M.G. Shelyapina, “Structure of Mg/Ti thin films: ab initio calculation” (in
Russian), 7th student school-conference "Magnetic resonance and its applications”,
Book of abstracts p. 84-86 (2010).
10. K. Klyukin, M.G. Shelyapina , “Hcp-bcc structural phase transformation of
magnesium : ab initio calculation”, 8th International Symposium and Summer School
“NMRCM”, St. Petersburg, book of Abstract, p.69 (2011).
11. K. Klyukin, M.G. Shelyapina, D. Fruchart, “Ab initio studies of magnesium-based
alloys and their hydride: phase stability and electronic structure”, 8th International
Symposium and Summer School “NMRCM”, St. Petersburg, book of Abstract, p.70
(2011).
12. K. Klyukin, M.G. Shelyapina, “Hydrogen induced phase transitions in magnesium: an
initio study”, Conference abstracts, International Student Conference "Science and
Progress“, St. Petersburg, 246 (2011).
13. К.А. Клюкин, М.Г. Шеляпина, “Phase transitions in magnesium: an initio study”,
(in Russian), 7th student school-conference "Magnetic resonance and its applications”,
Book of abstracts p. 73-75 (2011).
14. K. Klyukin, M.G. Shelyapina, D. Fruchart, “Ab initio studies of Mg/Nb thin films
hydrogenation”, 9th International Symposium and Summer School “NMRCM”,
accepted (2012).