<abstract xmlns="http://www.w3.org/1999/xhtml">Structural, electronic, intrinsic magnetic, anisotropic elastic properties, sound velocities and Debye temperature of Fe1−xMnx B (x = 0, 0.25, 0.5, 0.75, 1) transition metal monoborides have been studied by first-principles calculations within the method of virtual crystal approximation (VCA) based on density-functional theory (DFT) through generalized gradient approximation (GGA). The average magnetic moment per cell increased with increasing of Mn content, which could be associated with the relationship between the composition and magnetic properties. The observed magnetic behavior of Fe1−xMnx B compounds can be explained by Stoner model. Lattice parameters and Debye temperature agree well with the experimental values. Furthermore, we have plotted three-dimensional (3D) surfaces and planar contours of the directional dependent Young and bulk moduli of the compounds on several crystallographic planes, to reveal their elastic anisotropy versus Mn content (x) in Fe1−xMnx B.</abstract>

Structural, electronic, intrinsic magnetic, anisotropic elastic properties, sound velocities and Debye temperature of Fe1−xMnx B (x = 0, 0.25, 0.5, 0.75, 1) transition metal monoborides have been studied by first-principles calculations within the method of virtual crystal approximation (VCA) based on density-functional theory (DFT) through generalized gradient approximation (GGA). The average magnetic moment per cell increased with increasing of Mn content, which could be associated with the relationship between the composition and magnetic properties. The observed magnetic behavior of Fe1−xMnx B compounds can be explained by Stoner model. Lattice parameters and Debye temperature agree well with the experimental values. Furthermore, we have plotted three-dimensional (3D) surfaces and planar contours of the directional dependent Young and bulk moduli of the compounds on several crystallographic planes, to reveal their elastic anisotropy versus Mn content (x) in Fe1−xMnx B.

Effect of Mn content in Fe(1−x)MnxB (x = 0, 0.25, 0.5, 0.75 and 1) on physical properties - ab initio calculations

Materials Science-Poland

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Effect of Mn content in Fe()MnB (x = 0, 0.25, 0.5, 0.75 and 1) on physical properties - ab initio calculations

Structural, electronic, intrinsic magnetic, anisotropic elastic properties, sound velocities and Debye temperature of Fe1−xMnx B (x = 0, 0.25, 0.5, 0.75, 1)...

Effect of Mn content in Fe(_1−x)Mn_xB (x = 0, 0.25, 0.5, 0.75 and 1) on physical properties - ab initio calculations

Publié en ligne: 06 mars 2019

Pages: 71 - 82

Reçu: 25 août 2017

Accepté: 26 mai 2018

DOI: https://doi.org/10.2478/msp-2019-0004

Mots clés
monoborides, DFT, virtual crystal approximation (VCA), magnetic moment, anisotropic elastic properties

© 2019 A. Gueddouh et al., published by Sciendo

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

Effect of Mn content in Fe(1−x)MnxB (x = 0, 0.25, 0.5, 0.75 and 1) on physical properties - ab initio calculations

Publié en ligne: 06 mars 2019

Pages: 71 - 82

Reçu: 25 août 2017

Accepté: 26 mai 2018

DOI: https://doi.org/10.2478/msp-2019-0004

Mots clésmonoborides, DFT, virtual crystal approximation (VCA), magnetic moment, anisotropic elastic properties

© 2019 A. Gueddouh et al., published by Sciendo

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

Effect of Mn content in Fe(_1−x)Mn_xB (x = 0, 0.25, 0.5, 0.75 and 1) on physical properties - ab initio calculations

Mots clés
monoborides, DFT, virtual crystal approximation (VCA), magnetic moment, anisotropic elastic properties