Experimental and first-principles investigation of crystal structure of powder metallurgy Al-1.1Sc and Al-2Sc alloys  

粉末冶金Al-1.1Sc和Al-2SC合金晶体结构的实验和第一性原理研究(英文)

作　　者：Hamza Yasar OCAK Ercan UGUN Rahmi NAL 

机构地区：[1]Department of Physics, Faculty of Arts and Sciences, Dumlupinar University [2]Mechanical Engineering Department, Engineering Faculty, Gazi University

出　　处：《Transactions of Nonferrous Metals Society of China》2013年第10期3020-3026,共7页中国有色金属学报（英文版）

摘　　要：Al-1.1%Sc and A1-2%Sc （mass fraction） alloys were prepared using gas atomized alloy particles. Samples from consolidated alloys were analyzed by XRD for the determination of lattice parameters. Using these lattice parameters, the mechanical properties of the alloys were calculated theoretically with WIEN2k and EMTO programs, respectively. The elasticity moduli of the experimentally produced alloys were compared with the theoretical calculation results. The calculated mechanical properties of A13Sc phase and A1-Sc alloys were discussed to determine the optimum Sc content of Al-Sc alloys. It may be concluded that the Sc content should be the maximum about 1.0%, much more Sc addition could not improve the mechanical properties of the alloys.采用气体雾化合金颗粒制备Al-1.1%Sc和Al-2%Sc合金。采用X射线衍射分析合金样品以确定样品的晶格参数。利用这些晶格参数,分别通过WIEN2K和EMTO程序对该合金的力学性能进行理论计算。将实验得到的合金的弹性模量和理论计算结果进行比较。讨论了计算得到的Al3Sc相和Al-Sc合金的力学性能以确定Al-Sc合金中最佳的Sc含量。结果表明,最高的Sc含量约为1.0%,更多的Sc不能提高合金的力学性能。

关 键 词：A1-Sc alloy lattice constant elastic properties Ab initio calculations first principles 

分 类 号：TF12[冶金工程—粉末冶金]