<abstract xmlns="http://www.w3.org/1999/xhtml">Spin-polarization (SP) and pressure effects have been used to better clarify and understand anisotropic elastic properties of Fe-B intermetallic compounds using the first-principles calculation with generalized gradient approximation (GGA) within the plane-wave pseudopotential density functional theory. Elastic properties, including bulk, shear and Young’s moduli as well as Poisson ratio were obtained by Voigt-Reuss-Hill approximation. All studied Fe-B compounds were mechanically stable. The brittle and ductile properties were discussed using bulk to shear moduli ratio (B/G) of the studied structures in the pressure range of 0 GPa to 90 GPa in order to predict the critical pressure of phase transition from ferromagnetic (FM) to nonmagnetic (NM) state. Mechanical anisotropy in both cases was discussed by calculating different anisotropic indexes and factors. We have plotted three-dimensional (3D) surfaces and planar contours of the bulk and Young’s moduli of FexB (x = 1, 2, 3) compounds for some crystallographic planes, (1 0 0), (0 1 0) and (0 0 1), to reveal their elastic anisotropy. On the basis of anisotropic elastic properties the easy and hard axes of magnetization for the three studied compounds were predicted.</abstract>

Spin-polarization (SP) and pressure effects have been used to better clarify and understand anisotropic elastic properties of Fe-B intermetallic compounds using the first-principles calculation with generalized gradient approximation (GGA) within the plane-wave pseudopotential density functional theory. Elastic properties, including bulk, shear and Young’s moduli as well as Poisson ratio were obtained by Voigt-Reuss-Hill approximation. All studied Fe-B compounds were mechanically stable. The brittle and ductile properties were discussed using bulk to shear moduli ratio (B/G) of the studied structures in the pressure range of 0 GPa to 90 GPa in order to predict the critical pressure of phase transition from ferromagnetic (FM) to nonmagnetic (NM) state. Mechanical anisotropy in both cases was discussed by calculating different anisotropic indexes and factors. We have plotted three-dimensional (3D) surfaces and planar contours of the bulk and Young’s moduli of FexB (x = 1, 2, 3) compounds for some crystallographic planes, (1 0 0), (0 1 0) and (0 0 1), to reveal their elastic anisotropy. On the basis of anisotropic elastic properties the easy and hard axes of magnetization for the three studied compounds were predicted.

Anisotropic elastic properties of FexB (x = 1, 2, 3) under pressure. First-principles study

Département de Physique, Faculte des Sciences

Materials Science-Poland

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Anisotropic elastic properties of FeB (x = 1, 2, 3) under pressure. First-principles study

Spin-polarization (SP) and pressure effects have been used to better clarify and understand anisotropic elastic properties of Fe-B intermetallic compounds...

Anisotropic elastic properties of Fe_xB (x = 1, 2, 3) under pressure. First-principles study

Article Category: Research Article

Publicado en línea: 28 sept 2016

Páginas: 503 - 516

Recibido: 23 jul 2015

Aceptado: 23 jun 2016

DOI: https://doi.org/10.1515/msp-2016-0078

Palabras clave
DFT, spin polarization, elastic properties, anisotropy, easy and hard axes

© 2016 A. Gueddouh et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Anisotropic elastic properties of FexB (x = 1, 2, 3) under pressure. First-principles study

Article Category: Research Article

Publicado en línea: 28 sept 2016

Páginas: 503 - 516

Recibido: 23 jul 2015

Aceptado: 23 jun 2016

DOI: https://doi.org/10.1515/msp-2016-0078

Palabras claveDFT, spin polarization, elastic properties, anisotropy, easy and hard axes

© 2016 A. Gueddouh et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Anisotropic elastic properties of Fe_xB (x = 1, 2, 3) under pressure. First-principles study

Palabras clave
DFT, spin polarization, elastic properties, anisotropy, easy and hard axes