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Calculating elastic constants of Fe-based cubic magnetic material using first principles

Zheng Lei Jiang Cheng-Bao Shang Jia-Xiang Zhu Xiao-Xi Xu Hui-Bin

Calculating elastic constants of Fe-based cubic magnetic material using first principles

Zheng Lei, Jiang Cheng-Bao, Shang Jia-Xiang, Zhu Xiao-Xi, Xu Hui-Bin
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Publishing process
  • Received Date:  31 May 2006
  • Accepted Date:  21 August 2006
  • Published Online:  11 July 2007

Calculating elastic constants of Fe-based cubic magnetic material using first principles

  • 1. 材料科学与工程学院,北京航空航天大学,北京 100083

Abstract: 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, respectively,which 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.

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