Mechanical and electronic properties of ternary alloys XY3Ti11

• Published in: Russian physics journal Vol. 68; no. 3; pp. 434 - 443
• Main Authors: Kasparyan, S. O., Ordabaev, A. E., Bakulin, A. V., Kulkova, S. E.
• Format: Journal Article
• Language: English
• Published: Cham Springer International Publishing 01.03.2025; Springer Nature B.V
• Subjects: Anisotropy; Chemical composition; Condensed Matter Physics; Elastic properties; Electronic properties; Electronic structure; Hadrons; Heavy Ions; Lasers; Mathematical and Computational Physics; Nuclear Physics; Optical Devices; Optics; Photonics; Physics; Physics and Astronomy; Ternary alloys; Theoretical; Titanium base alloys; Titanium alloys; Electronic structure; Elastic properties; Young’s modulus anisotropy
• ISSN: 1064-8887; 1573-9228
• DOI: 10.1007/s11182-025-03450-y

The electronic structure and elastic properties of four series of titanium alloys of composition XY 3 Ti 11 , where X and Y are elements of IIIA, IVA, IVB–VIB groups, is studied by the projector augmented-wave method using the cluster-plus-glue-atom model. The smallest values of the Young’s modulus in each series are 37.30 GPa for InHf 3 Ti 11 , 36.52 GPa for SnHf 3 Ti 11 , 65.72 GPa for CrIn 3 Ti 11 , and 52.39 GPa for WSn 3 Ti 11 . The peculiarities of the electronic structure of alloys due to their chemical composition are discussed. It is shown that s, p‑elements do not affect the character of the Young’s modulus anisotropy in the alloy series: the lowest value corresponds to the < 100> direction, and the highest one—the < 111> direction, while d‑elements can change it.