Abstract
The paper presents an algorithm for optimization of searching configurations of multicomponent alloys that have a predetermined value of physical and mechanical properties. Values obtained by Exact MT Orbitals (EMTO) were used for calculations. The algorithm efficiency is demonstrated on an example of estimating the bulk modulus of a three-component alloy based on Ti, Nb and Zr. It is shown that the use of the algorithm can in some cases reduce the amount of calculations by 10 times or more.
| Original language | English |
|---|---|
| Title of host publication | Advanced Materials with Hierarchical Structure for New Technologies and Reliable Structures 2016: Proceedings of the International Conference on Advanced Materials with Hierarchical Structure for New Technologies and Reliable Structures 2016 |
| Publisher | American Institute of Physics Inc. |
| Volume | 1783 |
| ISBN (Electronic) | 9780735414457 |
| DOIs | |
| Publication status | Published - 10 Nov 2016 |
| Event | International Conference on Advanced Materials with Hierarchical Structure for New Technologies and Reliable Structures 2016 - Tomsk, Russian Federation Duration: 19 Sep 2016 → 23 Sep 2016 |
Conference
| Conference | International Conference on Advanced Materials with Hierarchical Structure for New Technologies and Reliable Structures 2016 |
|---|---|
| Country | Russian Federation |
| City | Tomsk |
| Period | 19.9.16 → 23.9.16 |
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ASJC Scopus subject areas
- Physics and Astronomy(all)
Cite this
Ab initio calculations for search optimization of multicomponent alloy configurations. / Nikonov, A. Yu; Zharmukhambetova, A. M.; Dmitriev, A. I.
Advanced Materials with Hierarchical Structure for New Technologies and Reliable Structures 2016: Proceedings of the International Conference on Advanced Materials with Hierarchical Structure for New Technologies and Reliable Structures 2016. Vol. 1783 American Institute of Physics Inc., 2016. 020165.Research output: Chapter in Book/Report/Conference proceeding › Conference contribution
}
TY - GEN
T1 - Ab initio calculations for search optimization of multicomponent alloy configurations
AU - Nikonov, A. Yu
AU - Zharmukhambetova, A. M.
AU - Dmitriev, A. I.
PY - 2016/11/10
Y1 - 2016/11/10
N2 - The paper presents an algorithm for optimization of searching configurations of multicomponent alloys that have a predetermined value of physical and mechanical properties. Values obtained by Exact MT Orbitals (EMTO) were used for calculations. The algorithm efficiency is demonstrated on an example of estimating the bulk modulus of a three-component alloy based on Ti, Nb and Zr. It is shown that the use of the algorithm can in some cases reduce the amount of calculations by 10 times or more.
AB - The paper presents an algorithm for optimization of searching configurations of multicomponent alloys that have a predetermined value of physical and mechanical properties. Values obtained by Exact MT Orbitals (EMTO) were used for calculations. The algorithm efficiency is demonstrated on an example of estimating the bulk modulus of a three-component alloy based on Ti, Nb and Zr. It is shown that the use of the algorithm can in some cases reduce the amount of calculations by 10 times or more.
UR - http://www.scopus.com/inward/record.url?scp=85005999525&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85005999525&partnerID=8YFLogxK
U2 - 10.1063/1.4966458
DO - 10.1063/1.4966458
M3 - Conference contribution
VL - 1783
BT - Advanced Materials with Hierarchical Structure for New Technologies and Reliable Structures 2016: Proceedings of the International Conference on Advanced Materials with Hierarchical Structure for New Technologies and Reliable Structures 2016
PB - American Institute of Physics Inc.
ER -