Eur. Phys. J. Appl. Phys. (2015) 69: 10203
https://doi.org/10.1051/epjap/2014140374

Investigations of mechanical and electronic properties for Al-based intermetallics with different Ti content

College of Physics, Mechanical and Electrical Engineering, JiShou University, JiShou, 416000 Hunan, P.R. China

^a e-mail: jzhpeng6308@sohu.com

Received: 19 September 2014
Revised: 16 December 2014
Accepted: 23 December 2014
Published online: 27 January 2015

Abstract

Electronic structure, mechanical properties and work function of Al-based intermetallic compounds with different content of Ti (AlCu₃, AlCu₂Ti and AlTi₃) are investigated by using first-principles method. Our calculated lattice constants agree well with the experimental data. Effects of different Ti content on the electronic structures and mechanical properties of Al-based intermetallics are further analyzed and discussed in view of the density of states and charge density. Since the decreasing of cohesive energy has been observed when Ti content increases, work function calculations present the same tendency. Moreover, the ratio of the bulk modulus to shear modulus was calculated to account for good ductility of these three crystals and we obtained that AlCu₃ has the best ductility. Finally, our results of DOS indicate that AlTi₃ has the most intense chemical bonds among these three Al-based intermetallics because of its strongest hybridization. This is a disadvantage for its ductility. Charge density distributions also provide an evident of the strong binding in AlTi₃.