Open AccessCalculating elastic constants of Fe-based cubic magnetic material using first principles
Author(s) -
Zheng Lei,
Jiang Cheng-Bao,
Jiaxiang Shang,
Zhu Xiao-Xi,
Hui Xu
Publication year - 2007
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.56.1532
Subject(s) - pseudopotential , castep , lattice constant , materials science , condensed matter physics , magnetostriction , plane wave , lattice (music) , plane (geometry) , thermodynamics , physics , electronic structure , magnetic field , quantum mechanics , diffraction , mathematics , geometry , acoustics
Using the first principles full potential linearized augmented plane wave (FLAPW) method and the pseudopotential plane wave (CASTEP) method, the elastic constants of Fe-based magnetic cubic phases are investigated. The key point is confirmed to be the lattice constants when calculating elastic constants, and the basis sets also affect the precision of calculation. More precise results were got by FLAPW. The elastic constants C11, C12, C44 of bcc-Fe are 283 GPa, 158 GPa and 112 GPa, respectivelywhich approximately consist with the intrinsic ones. The elastic constants C11, C12, C44 of Fe-Ga magnetostrictive material are calculated to be 207 GPa, 166 GPa and 108 GPa, respectively.