Directional Young’s modulus of single-crystal and cold-rolled titanium from ab initio calculations: Preferred crystal orientation due to cold rolling

Abstract

Titanium is a strong, corrosion resistant metal with low mass density, making it ideal for various purposes, including aviation and medical applications. In the present work, the elastic properties of titanium have been investigated using the first principles Exact Muffin-Tin Orbitals method. The focus of our study is the anisotropic elasticity of single-crystal and cold-rolled titanium. Both types of titanium are used in industrial applications because of their special mechanical properties compared to randomly ordered polycrystalline alloys. Single crystals have better creep resistance compared to polycrystalline metals, while cold-rolled ones, on the other hand, possess more strength. Here cold-rolled titanium is investigated for the first time using ab initio calculations. Single-crystal results are obtained directly from first principles total energy calculations, whereas the elasticity of the cold-rolled structure is estimated from the single-crystal data. The elasticity of cold-rolled titanium has previously been investigated only experimentally, and thus the present computational approach provides new insight and valuable complementary information, not only for cold-rolled titanium, but also for more complex structures. Our results are found to be in good agreement with experimental findings and therefore serve as a starting point for investigating the elasticity of titanium alloys, which, using our method, can be accomplished as easily as the pure titanium case.

Keywords:

• ab initio
• elasticity
• titanium
• mechanical properties
• anisotropic elasticity
• cold rolling

Acknowledgements

E.N. acknowledges the financial support from the Graduate School of Materials Research (GSMR) and the National Doctoral Programme in Nanoscience (NGS-NANO). The computer resources of the Finnish IT Center for science and FGI project are acknowledged.

Notes

No potential conflict of interest was reported by the authors.

Additional information

Funding

This work was supported by the Graduate School of Materials Research (GSMR) and the National Doctoral Programme in Nanoscience (NGS-NANO).