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

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

doi:10.7498/aps.56.1532

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

Lei Zheng^*
, Cheng Bao Jiang
, Jia Xiang Shang
, Xiao Xi Zhu
, Hui Bin Xu

^*Corresponding author for this work

School of Materials Science and Engineering

Beihang University

Research output: Contribution to journal › Article › peer-review

13 Scopus citations

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.

Original language	English
Pages (from-to)	1532-1537
Number of pages	6
Journal	Wuli Xuebao/Acta Physica Sinica
Volume	56
Issue number	3
DOIs	https://doi.org/10.7498/aps.56.1532
State	Published - Mar 2007

Keywords

CASTEP
Elastic constants
FLAPW
Magnetostrictive material

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10.7498/aps.56.1532

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title = "Calculating elastic constants of Fe-based cubic magnetic material using first principles",

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.",

keywords = "CASTEP, Elastic constants, FLAPW, Magnetostrictive material",

author = "Lei Zheng and Jiang, \{Cheng Bao\} and Shang, \{Jia Xiang\} and Zhu, \{Xiao Xi\} and Xu, \{Hui Bin\}",

year = "2007",

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doi = "10.7498/aps.56.1532",

language = "英语",

volume = "56",

pages = "1532--1537",

journal = "Wuli Xuebao/Acta Physica Sinica",

issn = "1000-3290",

publisher = "Chinese Physical Society and Institute of Physics, Chinese Academy of Sciences",

number = "3",

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TY - JOUR

T1 - Calculating elastic constants of Fe-based cubic magnetic material using first principles

AU - Zheng, Lei

AU - Jiang, Cheng Bao

AU - Shang, Jia Xiang

AU - Zhu, Xiao Xi

AU - Xu, Hui Bin

PY - 2007/3

Y1 - 2007/3

N2 - 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.

AB - 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.

KW - CASTEP

KW - Elastic constants

KW - FLAPW

KW - Magnetostrictive material

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U2 - 10.7498/aps.56.1532

DO - 10.7498/aps.56.1532

M3 - 文章

AN - SCOPUS:34147206079

SN - 1000-3290

VL - 56

SP - 1532

EP - 1537

JO - Wuli Xuebao/Acta Physica Sinica

JF - Wuli Xuebao/Acta Physica Sinica

IS - 3

ER -

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

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Keywords

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