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First-principles calculations atomic structure and elastic properties of Ti-Nb alloys
Elastic properties of Ti based (3-alloy were studied by the method of the model structure first principle calculations. Concentrational dependence of Young modulus for the binary (3-alloy Ti₁₋ₓNbₓ was discovered. It is shown that peculiarities visible at 0.15 - 0.18 a.u. concentrations can be relate...
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НТК «Інститут монокристалів» НАН України
2012
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| Series: | Functional Materials |
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| Online Access: | http://dspace.nbuv.gov.ua/handle/123456789/135306 |
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irk-123456789-1353062018-06-15T03:07:36Z First-principles calculations atomic structure and elastic properties of Ti-Nb alloys Timoshevskii, A.N. Yablonovskii, S.O. Ivasishin, O.M. Modeling and simulation Elastic properties of Ti based (3-alloy were studied by the method of the model structure first principle calculations. Concentrational dependence of Young modulus for the binary (3-alloy Ti₁₋ₓNbₓ was discovered. It is shown that peculiarities visible at 0.15 - 0.18 a.u. concentrations can be related to the different Nb atoms distribution. Detailed comparison of the calculation results with the measurement results was done. Youngs modulus for the set of the ordered structures with different Nb atoms location, which simulate triple β-alloys Ti₀.₅₁₈Zr₀.₂₉₇Nb₀.₁₈₅ and Ti₀.₂₉₇Zr₀.₅₁₈Nb₀.₁₈₅ have been calculated. The results of these calculations allowed us to suggest the concentration region for single-phase ternary β-phase alloys possessing low values of Young’s modulus. 2012 Article First-principles calculations atomic structure and elastic properties of Ti-Nb alloys / A.N. Timoshevskii, S.O. Yablonovskii, O.M. Ivasishin // Functional Materials. — 2012. — Т. 19, № 2. — С. 266-271. — Бібліогр.: 15 назв. — англ. 1027-5495 http://dspace.nbuv.gov.ua/handle/123456789/135306 en Functional Materials НТК «Інститут монокристалів» НАН України |
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English |
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Modeling and simulation Modeling and simulation |
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Modeling and simulation Modeling and simulation Timoshevskii, A.N. Yablonovskii, S.O. Ivasishin, O.M. First-principles calculations atomic structure and elastic properties of Ti-Nb alloys Functional Materials |
| description |
Elastic properties of Ti based (3-alloy were studied by the method of the model structure first principle calculations. Concentrational dependence of Young modulus for the binary (3-alloy Ti₁₋ₓNbₓ was discovered. It is shown that peculiarities visible at 0.15 - 0.18 a.u. concentrations can be related to the different Nb atoms distribution. Detailed comparison of the calculation results with the measurement results was done. Youngs modulus for the set of the ordered structures with different Nb atoms location, which simulate triple β-alloys Ti₀.₅₁₈Zr₀.₂₉₇Nb₀.₁₈₅ and Ti₀.₂₉₇Zr₀.₅₁₈Nb₀.₁₈₅ have been calculated. The results of these calculations allowed us to suggest the concentration region for single-phase ternary β-phase alloys possessing low values of Young’s modulus. |
| format |
Article |
| author |
Timoshevskii, A.N. Yablonovskii, S.O. Ivasishin, O.M. |
| author_facet |
Timoshevskii, A.N. Yablonovskii, S.O. Ivasishin, O.M. |
| author_sort |
Timoshevskii, A.N. |
| title |
First-principles calculations atomic structure and elastic properties of Ti-Nb alloys |
| title_short |
First-principles calculations atomic structure and elastic properties of Ti-Nb alloys |
| title_full |
First-principles calculations atomic structure and elastic properties of Ti-Nb alloys |
| title_fullStr |
First-principles calculations atomic structure and elastic properties of Ti-Nb alloys |
| title_full_unstemmed |
First-principles calculations atomic structure and elastic properties of Ti-Nb alloys |
| title_sort |
first-principles calculations atomic structure and elastic properties of ti-nb alloys |
| publisher |
НТК «Інститут монокристалів» НАН України |
| publishDate |
2012 |
| topic_facet |
Modeling and simulation |
| url |
http://dspace.nbuv.gov.ua/handle/123456789/135306 |
| citation_txt |
First-principles calculations atomic structure and elastic properties of Ti-Nb alloys / A.N. Timoshevskii, S.O. Yablonovskii, O.M. Ivasishin // Functional Materials. — 2012. — Т. 19, № 2. — С. 266-271. — Бібліогр.: 15 назв. — англ. |
| series |
Functional Materials |
| work_keys_str_mv |
AT timoshevskiian firstprinciplescalculationsatomicstructureandelasticpropertiesoftinballoys AT yablonovskiiso firstprinciplescalculationsatomicstructureandelasticpropertiesoftinballoys AT ivasishinom firstprinciplescalculationsatomicstructureandelasticpropertiesoftinballoys |
| first_indexed |
2023-10-18T21:09:29Z |
| last_indexed |
2023-10-18T21:09:29Z |
| _version_ |
1796152078537588736 |