The Application of Method of Exact MT-orbitals for Modelling of Thermodynamic and Mechanical Properties in Pure Components of Ti- and Zr-Based Alloys

I. A. Abrikosov$^{1}$, A. Yu. Nikonov$^{2,3}$, A. V. Ponomareva$^{4}$, A. I. Dmitriev$^{2,3}$, S. A. Barannikova$^{2,3}$

$^1$Institute of Physics, Chemistry and Biology, Linköping University, 58183 Linköping, Sweden
$^2$Institute of Strength Physics and Materials Science SB RAS, 2/4 Akademicheskiy Ave., Tomsk, 634021, Russia
$^3$Tomsk State University, 36 Lenina Ave., Tomsk, 634050, Russia
$^4$National University of Science and Technology ‘MISIS’, 4 Leninskiy Ave., 119049 Moscow, Russia

Received: 29.06.2013. Download: PDF

The exact MT orbitals (EMTO) method is described, and its applicability for modelling of thermodynamical and mechanical properties of pure components of Ti- and Zr-based alloys is investigated. Calculations of the total energies of Ti, Zr, Nb, V, Mo, and Al in face-centred cubic (f.c.c.), body-centred cubic (b.c.c.) and hexagonal close-packed (h.c.p.) crystal structures are carried out. Theoretical values of lattice parameters, elastic moduli, and equations of state are computed. In all cases, the EMTO calculations predict the correct ground-state structure of the studied constituents. For the stable structures, we compare the results of our EMTO calculations with experimental data and with the results of full-potential calculations.

Keywords: first principle calculation of electronic structure, stability of crystal structure, elastic constants, Ti, Zr, Nb, V, Mo, Al.

PACS: 68.65.Нb, 71.23.Ft, 71.35.Ee, 73.20.Mf, 73.21.La


Citation: I. A. Abrikosov, A. Yu. Nikonov, A. V. Ponomareva, A. I. Dmitriev, and S. A. Barannikova, The Application of Method of Exact MT-orbitals for Modelling of Thermodynamic and Mechanical Properties in Pure Components of Ti- and Zr-Based Alloys, Usp. Fiz. Met., 14, No. 4: 319—352 (2013) (in Russian), doi: 10.15407/ufm.14.04.319

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