Theoretics-directed effect of copper or aluminum content on the ductility characteristics of Al-based(Al_3Ti,AlTi,AlCu,AlTiCu_2)intermetallic compounds  

作　　者：李勇 马小娟 刘其军 孔歌星 马海霞 王文鹏 汪贻高 焦振 刘福生 刘正堂 

机构地区：[1]Key Laboratory of Advanced Technologies of Materials of Ministry of Education of China, School of Physical Science and Technology, Southwest Jiaotong University [2]Sichuan Provincial Key Laboratory (for Universities) of High Pressure Science and Technology,Southwest Jiaotong University [3]State Key Laboratory of Solidification Processing, Northwestern Polytechnical University

出　　处：《Chinese Physics B》2016年第11期189-193,共5页中国物理B（英文版）

基　　金：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);the Fund of the State Key Laboratory of Solidification Processing in Northwestern Polytechnical University,China(Grant No.SKLSP201511)

摘　　要：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 Al_3Ti,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.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 Al_3Ti,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.

关 键 词：modulus ductility intermetallic constants Poisson ductile tetragonal preferred directed summarized 

分 类 号：TG146.21[一般工业技术—材料科学与工程]