First-principles calculations atomic structure and elastic properties of Ti-Nb alloys

2011/11/30 by A. N. Timoshevskiĭ, A. N. Timoshevskii, S. O. Yablonovskii +5
Engineering · Materials Science · Physics and Astronomy · #Atomic and Molecular Clusters (physics.atm-clus) #FOS: Physical sciences #Intermetallics and Advanced Alloy Properties #Metal and Thin Film Mechanics #Titanium Alloys Microstructure and Properties #physics.atm-clus

paper · pdf · doi:10.48550/arxiv.1111.7182

arxiv created 2011/11/30 · openalex publication_date 2011/11/30 · arxiv updated 2011/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

Elastic properties of Ti based β-alloy were studied by the method of the model structure first principle calculations. Concentrational dependence of Young modulus for the binary β-alloy Ti-Nb was discovered. It is shown that peculiarities visible at 15-18% concentrations can be related to the different Nb atoms distribution. Detailed comparison of the calculation results with the measurement results was done. Young modulus for the set of the ordered structures with different Nb atoms location, which simulate triple β-alloys Ti-29.7%Zr-18.5%Nb and Ti-51.8%Zr-18.5%Nb 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.

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