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

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

Materials Science-Poland
Volume 34 (2016): Issue 3 (September 2016)
By: A. Gueddouh,  B. Bentria,  Y. Bourourou and  S. Maabed  
Open Access
|Sep 2016

Figures & Tables

Fig. 1

FexB structures: (a) FeB, (b) Fe2B and (c) Fe3B.

Fig. 2

Dependence of magnetic moment vs. pressure for FexB [11].

Fig. 3

The calculated total DOS with spin polarization and at critical pressure of FexB.

Fig. 4

Illustration of directional dependence of Young’s modulus of Fe-B compounds: the left panel at 0 GPa pressure (a) FeB, (b) Fe2B and (c) Fe3B, and the right panel at critical pressure (d) FeB 77 GPa, (e) Fe2B 85 GPa and (f) Fe3B 55 GPa.

Fig. 5

Projections of Young modulus for FexB compounds.

Fig. 6

Illustration of directional dependence of bulk modulus of Fe-B compounds: Left panel at 0 GPa pressure (a) FeB, (b) Fe2B and (c) Fe3B, and right panel at critical pressure (d) FeB 77 GPa, (e) Fe2B 85 GPa and (f) Fe3B 55 GPa.

Fig. 7

Projections of bulk modulus for FexB compounds.

The calculated bulk, Young’s (E) and shear modulus (G) of FexB (under 0 and critical pressure, in GPa), Poisson’s ratio (v) and B/G ratio along with other available values_

SpeciesBEGvB/G
FeB (0 GPa)305.6365.7140.60.302.174
286.6
a

[46]

360.5
a

[46]

139.7
a

[46]

0.29
a

[46]

2.05
a

[46]

FeB (77 GPa)617.1567.5225.30.342.76
Fe2B (0 GPa)244.6395.2160.50.231.52
222.3
a

[46]

355
a

[46]

144
a

[46]

0.23
a

[46]

1.54
a

[46]

Fe2B (85 GPa)651695.42630.322.48
Fe3B (0 GPa)210285.31120.271.875
201.6
a

[46]

248.5
a

[46]

96
a

[46]

0.3
a

[46]

2.1
a

[46]

Fe3B (55 GPa;551524195.20.342.82

Polycrystalline elastic properties and anisotropy factors of Fe-B system_

SpeciesByBRGVGRA1A2A3AuAGAB
FeB (0 GPa)308.37287.8
a

[46]

302.80284.6
a

[46]

155.66148.5
a

[46]

125.47130.9
a

[46]

1.571.63
a

[46]

1.040.91
a

[46]

3.382.45
a

[46]

1.220.68
a

[46]

10.745.85
a

[46]

0.910.62
a

[46]

FeB (77 GPa)621.69612.49260.17190.381.171.284.651.8515.490.75
Fe2B (0 GPa)245.11222.7
a

[46]

244.07221.8
a

[46]

160.82144.4
a

[46]

160.21143.6
a

[46]

1.181.07
a

[46]

1.181.07
a

[46]

0.261.23
a

[46]

0.020.03
a

[46]

0.190.28
a

[46]

0.210.20
a

[46]

Fe2B (85 GPa)655.09646.32266.31260.301.231.230.340.131.140.67
Fe3B (0 GPa)213.51203.8
a

[46]

207.55199.5
a

[46]

118.15101.3
a

[46]

107.5090.6
a

[46]

1.711.72
a

[46]

1.451.53
a

[46]

1.922.12
a

[46]

0.520.61
a

[46]

4.725.58
a

[46]

1.411.07
a

[46]

Fe3B (55 GPa)551.81550.01203.62186.771.330.982.240.454.310.16

The calculated full set of elastic constants of FexB (GPa) [11]_

SpeciesElastic constants
C11C22C33C12C13C23C44C55C66
FeB (0 GPa)389.82438.36557.07286.85183.12239.76218.8132.25212.01
373.7
a

[46]

434.1
a

[46]

503.4
a

[46]

246
a

[46]

184.4
a

[46]

209.1
a

[46]

207.4
a

[46]

117.7
a

[46]

193.7
a

[46]

FeB (77 GPa)718.5752.6993.9583.2350.1492.4296.4243.3354.4
Fe2B (0 GPa)459.7426.3165.6132.3162.6173.7
413
b

[47]

389
b

[47]

154
b

[47]

132
b

[47]

148
b

[47]

157
b

[47]

Fe2B (85 GPa)1010.4839541.3488.4298288.4
Fe3B (0 GPa)281.7337.5354126.7165.3182.2130.2118.7175.6
263.3
a

[46]

302.7
a

[46]

318.4
a

[46]

133.5
a

[46]

162.8
a

[46]

178.6
a

[46]

110.2
a

[46]

101.2
a

[46]

158.7
a

[46]

Fe3B (55 GPa)694826778.5485.5444.75403.6193.1195.8307.7
DOI: https://doi.org/10.1515/msp-2016-0078 | Journal eISSN: 2083-134X | Journal ISSN: 2083-1331
Journal RSS Feed
Language: English
Page range: 503 - 516
Submitted on: Jul 23, 2015
|
Accepted on: Jun 23, 2016
|
Published on: Sep 28, 2016
Published by: Wroclaw University of Science and Technology
In partnership with: Paradigm Publishing Services
Publication frequency: 4 issues per year
Keywords:
DFT,
spin polarization,
elastic properties,
anisotropy,
easy and hard axes
Related subjects:
Materials sciences,
Materials sciences, other,
Nanomaterials,
Functional and smart materials,
Materials characterization and properties

© 2016 A. Gueddouh, B. Bentria, Y. Bourourou, S. Maabed, published by Wroclaw University of Science and Technology
This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

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