Interaction between Al and other alloying atoms in α-Ti for designing high temperature titanium alloy

• Published in: Computational materials science 2021-09, Vol.197, p.110620, Article 110620
• Main Authors: Cao, Shuo, Zhang, Shang-Zhou, Liu, Jian-Rong, Li, Shu-Jun, Sun, Tao, Li, Jian-Ping, Gao, Yang, Yang, Rui, Hu, Qing-Miao
• Format: Article
• Language: English
• Subjects: First principles calculations; Interaction energy; Thermal stability; Thermal strength; Titanium alloys
• ISSN: 0927-0256; 1879-0801
• DOI: 10.1016/j.commatsci.2021.110620

[Display omitted] •X-Al interaction energy is proposed as an index for screening alloying element X in high temperature Ti alloys.•Effects of temperature and off-center occupation of alloying atom on interaction energy are considered.•Mo, Tc, Ru, W, Re, and Os are identifed to benifit both strength and thermal stability of high temperature Ti alloys. Increasing the solubility of Al and inhibiting the growth of Ti3Al precipitates in high temperature titanium alloy improve both the thermal strength and thermal stability of the alloy. In principle, this may be achieved by adding some other alloying atoms which attract Al so as to serve as traps for Al in the alloy. In the present work, the interaction energies between Al and alloying atoms X with X covering all the transition metal (TM) and noble metal (NM) elements in the Chemical Elemental Period Table (CEPT) are calculated by using a first principles method in order to screen the traps for Al. The effects of temperature (taking Mo-Al interaction as an example) as well as the newly found off-center site-occupation of alloying atoms (Acta Mater. 197, 2020, 91) on the interaction energies are considered. We show that the interactions between Al and the TM alloying atoms early in the CEPT are weak. The middle TM alloying atoms attract but the late TM and NM ones repel Al. At finite temperature, the lattice vibration enhances whereas the configurational entropy weakens the Mo-Al attraction. Both effects become stronger with increasing temperature. The physical origins underlying the X-Al interactions are revealed by analyzing the electronic density of states and bonding charge density. Alloying atoms such as Mo, Tc, Ru, W, Re, and Os are identified to benefit the strength and thermal stability of high temperature titanium alloys. This work is helpful to the rational design of high temperature titanium alloys.