The Application of Method of Exact MT-orbitals for Modelling of Thermodynamic and Mechanical Properties in Pure Components of Ti- and Zr-Based Alloys
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-centr...
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| Format: | Article |
| Language: | English |
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G. V. Kurdyumov Institute for Metal Physics of the N.A.S. of Ukraine
2013-12-01
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| Series: | Успехи физики металлов |
| Online Access: | https://doi.org/10.15407/ufm.14.04.319 |
| Summary: | 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. |
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| ISSN: | 1608-1021 2617-0795 |