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...
Saved in:
| Published in: | Functional Materials |
|---|---|
| Date: | 2012 |
| ISSN: | 1027-5495 |
| Main Authors: | , , |
| Format: | Article |
| Language: | English |
| Published: |
НТК «Інститут монокристалів» НАН України
2012
|
| Subjects: | |
| Online Access: | https://nasplib.isofts.kiev.ua/handle/123456789/135306 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| Journal Title: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Cite this: | 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. |
Institution
Digital Library of Periodicals of National Academy of Sciences of Ukraine| Summary: | 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.
|
|---|---|
| ISSN: | 1027-5495 |