Effect of Alloying Elements V, Cr and Ni on the Electronic Structure and Mechanical Properties of FeAl from First-principles Calculation

被引:6
作者
Chen, Yu [1 ,2 ]
Yao, Zhengjun [1 ]
Zhang, Pingze [1 ]
Wei, Dongbo [1 ]
Luo, Xixi [1 ]
Xue, Feng [3 ]
机构
[1] Nanjing Univ Aeronaut & Astronaut, Coll Mat Sci & Engn, Nanjing, Jiangsu, Peoples R China
[2] Nanjing Inst Ind Technol, Sch Comp Software, Nanjing, Peoples R China
[3] Southeast Univ, Sch Mat Sci & Engn, Nanjing, Peoples R China
来源
ADVANCES IN MATERIALS AND MATERIALS PROCESSING IV, PTS 1 AND 2 | 2014年 / 887-888卷
基金
中国国家自然科学基金;
关键词
FeAl Intermetallic Compounds; Density Functional Theory; Electronic Structure; Elastic Properties; ALUMINIDES; AL;
D O I
10.4028/www.scientific.net/AMR.887-888.378
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
The structure stability, mechanical properties and electronic structures of B2 phase FeAl intermetallic compounds and FeAl ternary alloys containing V, Cr or Ni were investigated using first-principles density functional theory calculations. Several models are established. The total energies, cohesive energies, lattice constants, elastic constants, density of states, and the charge densities of Fe8Al8 and Fe8XAl7 (X=V, Cr, Ni) are calculated. The stable crystal structures of alloy systems are determined due to the cohesive energy results. The calculated lattice contants of Fe-Al-X (X= V, Cr, Ni) were found to be related to the atomic radii of the alloy elements. The calculation and analysis of the elastic constants showed that ductility of FeAl alloys was improved by the addition of V, Cr or Ni, the improvement was the highest when Cr was used. The order of the ductility was as follows: Fe8CrAl7 > Fe8NiAl7 > Fe8VAl7 > Fe8Al8. The results of electronic structure analysis showed that FeAl were brittle, mainly due to the orbital hybridization of the s, p and d state electron of Fe and the s and p state electrons of Al, showing typical characteristics of a valence bond. Micro-mechanism for improving ductility of FeAl is that d orbital electron of alloying element is maily involved in hybridization of FeAl, alloying element V, Cr and Ni decrease the directional property in bonding of FeAl.
引用
收藏
页码:378 / +
页数:2
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