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...
| Main Author: | |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
G. V. Kurdyumov Institute for Metal Physics of the N.A.S. of Ukraine
2013-12-01
|
| Series: | Успехи физики металлов |
| Online Access: | https://doi.org/10.15407/ufm.14.04.319 |
| _version_ | 1818038799241838592 |
|---|---|
| author | I. A. Abrikosov, A. Yu. Nikonov, A. V. Ponomareva, A. I. Dmitriev, S. A. Barannikova |
| author_facet | I. A. Abrikosov, A. Yu. Nikonov, A. V. Ponomareva, A. I. Dmitriev, S. A. Barannikova |
| author_sort | I. A. Abrikosov, A. Yu. Nikonov, A. V. Ponomareva, A. I. Dmitriev, S. A. Barannikova |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-12-10T07:48:29Z |
| format | Article |
| id | doaj.art-84af2c51be1940d39554883efe66ae1b |
| institution | Directory Open Access Journal |
| issn | 1608-1021 2617-0795 |
| language | English |
| last_indexed | 2024-12-10T07:48:29Z |
| publishDate | 2013-12-01 |
| publisher | G. V. Kurdyumov Institute for Metal Physics of the N.A.S. of Ukraine |
| record_format | Article |
| series | Успехи физики металлов |
| spelling | doaj.art-84af2c51be1940d39554883efe66ae1b2022-12-22T01:57:07ZengG. V. Kurdyumov Institute for Metal Physics of the N.A.S. of UkraineУспехи физики металлов1608-10212617-07952013-12-0114431935210.15407/ufm.14.04.319The Application of Method of Exact MT-orbitals for Modelling of Thermodynamic and Mechanical Properties in Pure Components of Ti- and Zr-Based AlloysI. A. Abrikosov, A. Yu. Nikonov, A. V. Ponomareva, A. I. Dmitriev, S. A. BarannikovaThe 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.https://doi.org/10.15407/ufm.14.04.319 |
| spellingShingle | I. A. Abrikosov, A. Yu. Nikonov, A. V. Ponomareva, A. I. Dmitriev, 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 Успехи физики металлов |
| title | The Application of Method of Exact MT-orbitals for Modelling of Thermodynamic and Mechanical Properties in Pure Components of Ti- and Zr-Based Alloys |
| title_full | The Application of Method of Exact MT-orbitals for Modelling of Thermodynamic and Mechanical Properties in Pure Components of Ti- and Zr-Based Alloys |
| title_fullStr | The Application of Method of Exact MT-orbitals for Modelling of Thermodynamic and Mechanical Properties in Pure Components of Ti- and Zr-Based Alloys |
| title_full_unstemmed | The Application of Method of Exact MT-orbitals for Modelling of Thermodynamic and Mechanical Properties in Pure Components of Ti- and Zr-Based Alloys |
| title_short | The Application of Method of Exact MT-orbitals for Modelling of Thermodynamic and Mechanical Properties in Pure Components of Ti- and Zr-Based Alloys |
| title_sort | application of method of exact mt orbitals for modelling of thermodynamic and mechanical properties in pure components of ti and zr based alloys |
| url | https://doi.org/10.15407/ufm.14.04.319 |
| work_keys_str_mv | AT iaabrikosovayunikonovavponomarevaaidmitrievsabarannikova theapplicationofmethodofexactmtorbitalsformodellingofthermodynamicandmechanicalpropertiesinpurecomponentsoftiandzrbasedalloys AT iaabrikosovayunikonovavponomarevaaidmitrievsabarannikova applicationofmethodofexactmtorbitalsformodellingofthermodynamicandmechanicalpropertiesinpurecomponentsoftiandzrbasedalloys |