Eur. Phys. J. Appl. Phys.
Volume 69, Number 1, January 2015
|Number of page(s)||8|
|Section||Physics of Organic Materials and Devices|
|Published online||27 January 2015|
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: email@example.com
Revised: 16 December 2014
Accepted: 23 December 2014
Published online: 27 January 2015
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.
© EDP Sciences, 2015
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