First-principles study on the effect of alloying elements on the elastic deformation response in β-titanium alloys
- Materials Science and Engineering Department, Egypt-Japan University of Science and Technology, Borg El Arab, Alexandria 21934 (Egypt)
Theoretical deformation response of hypothetical β-titanium alloys was investigated using first-principles calculation technique under periodic boundary conditions. Simulation was carried out on hypothetical 54-atom supercell of Ti–X (X = Cr, Mn, Fe, Zr, Nb, Mo, Al, and Sn) binary alloys. The results showed that the strength of Ti increases by alloying, except for Cr. The most effective alloying elements are Nb, Zr, and Mo in the current simulation. The mechanism of bond breaking was revealed by studying the local structure around the alloying element atom with respect to volume change. Moreover, the effect of alloying elements on bulk modulus and admissible strain was investigated. It was found that Zr, Nb, and Mo have a significant effect to enhance the admissible strain of Ti without change in bulk modulus.
- OSTI ID:
- 22412885
- Journal Information:
- Journal of Applied Physics, Vol. 117, Issue 21; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-8979
- Country of Publication:
- United States
- Language:
- English
Similar Records
Effects of alloying elements on the elastic properties of bcc Ti-X alloys from first-principles calculations
First-principles study of site occupancy of 3d, 4d and 5d transition-metal elements in L10TiAl