Suggest a new approach to fabricate AlFe2B2

Rongcheng Wang; Xiaoma Tao; Yifang Ouyang; Hongmei Chen; Qing Peng

doi:10.1016/j.commatsci.2019.109239

Suggest a new approach to fabricate AlFe₂B₂

Rongcheng Wang
, Xiaoma Tao
, Yifang Ouyang
, Hongmei Chen
, Qing Peng^*

^*Corresponding author for this work

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

9 Scopus citations

Abstract

We have investigated the structural, mechanical, electronic, and thermodynamic properties of AlFe₂B₂, FeB, AlB₂ and Al₂Fe using first-principles calculations. The elastic constants imply the elastic stabilities of these structures. The elastic anisotropy has been depicted by three-dimensional iso-surface of Young's modulus. The electronic densities of states show that the Fe-d, Al-p and B-p states are hybridized at Fermi level. The phonon dispersion spectra manifest their dynamical stabilities. Furthermore, the free energy suggests the stabilities of these structures in finite temperature range 0–1500 K. Our results suggest the feasibility of the fabrication approach of AlB₂ + 8FeB + 2Al₂Fe → 5AlFe₂B₂. Our study provides insights on structure stabilities and might be helpful in the material design and fabrication of Al-Fe-B compounds.

Original language	English
Article number	109239
Journal	Computational Materials Science
Volume	171
DOIs	https://doi.org/10.1016/j.commatsci.2019.109239
State	Published - Jan 2020
Externally published	Yes

Bibliographical note

Publisher Copyright:
© 2019

Keywords

Fe-Al-B system
First-principles calculations
Mechanical properties
Phonon dispersion curves
Stability
Thermodynamics properties

ASJC Scopus subject areas

General Computer Science
General Chemistry
General Materials Science
Mechanics of Materials
General Physics and Astronomy
Computational Mathematics

Access to Document

10.1016/j.commatsci.2019.109239

Cite this

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title = "Suggest a new approach to fabricate AlFe2B2 ",

abstract = "We have investigated the structural, mechanical, electronic, and thermodynamic properties of AlFe2B2, FeB, AlB2 and Al2Fe using first-principles calculations. The elastic constants imply the elastic stabilities of these structures. The elastic anisotropy has been depicted by three-dimensional iso-surface of Young's modulus. The electronic densities of states show that the Fe-d, Al-p and B-p states are hybridized at Fermi level. The phonon dispersion spectra manifest their dynamical stabilities. Furthermore, the free energy suggests the stabilities of these structures in finite temperature range 0–1500 K. Our results suggest the feasibility of the fabrication approach of AlB2 + 8FeB + 2Al2Fe → 5AlFe2B2. Our study provides insights on structure stabilities and might be helpful in the material design and fabrication of Al-Fe-B compounds.",

keywords = "Fe-Al-B system, First-principles calculations, Mechanical properties, Phonon dispersion curves, Stability, Thermodynamics properties",

author = "Rongcheng Wang and Xiaoma Tao and Yifang Ouyang and Hongmei Chen and Qing Peng",

note = "Publisher Copyright: {\textcopyright} 2019",

year = "2020",

month = jan,

doi = "10.1016/j.commatsci.2019.109239",

language = "English",

volume = "171",

journal = "Computational Materials Science",

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TY - JOUR

T1 - Suggest a new approach to fabricate AlFe2B2

AU - Wang, Rongcheng

AU - Tao, Xiaoma

AU - Ouyang, Yifang

AU - Chen, Hongmei

AU - Peng, Qing

PY - 2020/1

Y1 - 2020/1

N2 - We have investigated the structural, mechanical, electronic, and thermodynamic properties of AlFe2B2, FeB, AlB2 and Al2Fe using first-principles calculations. The elastic constants imply the elastic stabilities of these structures. The elastic anisotropy has been depicted by three-dimensional iso-surface of Young's modulus. The electronic densities of states show that the Fe-d, Al-p and B-p states are hybridized at Fermi level. The phonon dispersion spectra manifest their dynamical stabilities. Furthermore, the free energy suggests the stabilities of these structures in finite temperature range 0–1500 K. Our results suggest the feasibility of the fabrication approach of AlB2 + 8FeB + 2Al2Fe → 5AlFe2B2. Our study provides insights on structure stabilities and might be helpful in the material design and fabrication of Al-Fe-B compounds.

AB - We have investigated the structural, mechanical, electronic, and thermodynamic properties of AlFe2B2, FeB, AlB2 and Al2Fe using first-principles calculations. The elastic constants imply the elastic stabilities of these structures. The elastic anisotropy has been depicted by three-dimensional iso-surface of Young's modulus. The electronic densities of states show that the Fe-d, Al-p and B-p states are hybridized at Fermi level. The phonon dispersion spectra manifest their dynamical stabilities. Furthermore, the free energy suggests the stabilities of these structures in finite temperature range 0–1500 K. Our results suggest the feasibility of the fabrication approach of AlB2 + 8FeB + 2Al2Fe → 5AlFe2B2. Our study provides insights on structure stabilities and might be helpful in the material design and fabrication of Al-Fe-B compounds.

KW - Fe-Al-B system

KW - First-principles calculations

KW - Mechanical properties

KW - Phonon dispersion curves

KW - Stability

KW - Thermodynamics properties

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