Open AccessFirst-principles study of FeAl(B2) microalloyed with La, Ac, Sc and Y
Author(s) -
Zhao Rong-da,
Jingchuan Zhu,
Yong Liu,
Lai Zhong-hong
Publication year - 2012
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.61.137102
Subject(s) - feal , materials science , ductility (earth science) , alloy , density functional theory , electronic structure , lattice (music) , condensed matter physics , intermetallic , metallurgy , physics , computational chemistry , chemistry , creep , acoustics
The effects of FeAl(B2) microalloyed with rare earth element (REEs) La, Ac, Sc and Y on structural, elastic and electronic properties are investigated by first-principles calculation based on the density function theory (DFT). The calculation results show that the REEs Y tend to be substituted for Fe site, while La, Ac and Sc tend to be substituted for Al site, and Ac causes the largest lattice distortion. The calculation results of elastic properties show that the ductility of FeAl(B2) is improved by the addition of La, Ac, Sc and Y. The Fe7Al8Sc has better ductility and hardness. The effect of REEs on the performance of alloy is attributed to the variation of hybridization between Fe and Al electrons. The calculation results are in accordance with experimental and theoretical results.