Theoretics-directed effect of copper or aluminum content on the ductility characteristics of Al-based (Al3Ti,AlTi,AlCu,AlTiCu2) intermetallic compounds

doi:10.1088/1674-1056/25/11/113101

Abstract First-principle simulations have been applied to investigate the effect of copper (Cu) or aluminum (Al) content on the ductility of Al₃Ti, AlTi, AlCu, and AlTiCu₂ alloys. The mechanical stable and elastic properties of Al-based intermetallic compounds are researched by density functional theory with the generalized gradient approximation (DFT-GGA). The calculated lattice constants are in conformity with the previous experimental and theoretical data. The deduced elastic constants show that the investigated Al₃Ti, AlTi, AlCu, and AlTiCu₂ structures are mechanically stable. Shear modulus, Young's modulus, Poisson's ratio, and the ratio B/G have also been figured out by using reckoned elastic constants. A further analysis of Young's modulus and Poisson's ratio reveals that the third added element copper content has significant effects on the Al-Ti-based ICs ductile character.

Keywords: intermetallics brittleness and ductility elastic properties ab-initiocalculations

Received: 08 June 2016
Revised: 03 July 2016
Accepted manuscript online:

PACS:	31.15.A-	(Ab initio calculations)
	31.15.E-
	46.25.-y	(Static elasticity)
	47.54.Jk	(Materials science applications)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 41674088, 11574254, 11272296, and 11547311), the National Basic Research Program of China (Grant No. 2011CB808201), the Fundamental Research Fund for the Central Universities, China (Grant Nos. 2682014ZT30 and 2682014ZT31), and the Fund of the State Key Laboratory of Solidification Processing in Northwestern Polytechnical University, China (Grant No. SKLSP201511).

Corresponding Authors: Xiao-Juan Ma
E-mail: mxj_swjtu@126.com

Cite this article:

Yong Li(李勇), Xiao-Juan Ma(马小娟), Qi-Jun Liu(刘其军), Ge-Xing Kong(孔歌星), Hai-Xia Ma(马海霞), Wen-Peng Wang(王文鹏), Yi-Gao Wang(汪贻高), Zhen Jiao(焦振), Fu-Sheng Liu(刘福生), Zheng-Tang Liu(刘正堂) Theoretics-directed effect of copper or aluminum content on the ductility characteristics of Al-based (Al₃Ti,AlTi,AlCu,AlTiCu₂) intermetallic compounds 2016 Chin. Phys. B 25 113101

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Theoretics-directed effect of copper or aluminum content on the ductility characteristics of Al-based (Al3Ti,AlTi,AlCu,AlTiCu2) intermetallic compounds

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Theoretics-directed effect of copper or aluminum content on the ductility characteristics of Al-based (Al₃Ti,AlTi,AlCu,AlTiCu₂) intermetallic compounds