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

A. Gueddouh
A. Gueddouh
, 
B. Bentria
B. Bentria
, 
Y. Bourourou
Y. Bourourou
 und 
S. Maabed
S. Maabed
   | 28. Sept. 2016
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Article Category: Research Article
Online veröffentlicht: 28. Sept. 2016
Seitenbereich: 503 - 516
Eingereicht: 23. Juli 2015
Akzeptiert: 23. Juni 2016
DOI: https://doi.org/10.1515/msp-2016-0078
Schlüsselwörter
© 2016 A. Gueddouh et al., published by Sciendo
This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Fig. 1

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

Fig. 2

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

Fig. 3

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

[46]

360.5

[46]

139.7

[46]

0.29

[46]

2.05

[46]

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

[46]

355

[46]

144

[46]

0.23

[46]

1.54

[46]

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

[46]

248.5

[46]

96

[46]

0.3

[46]

2.1

[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

[46]

302.80284.6

[46]

155.66148.5

[46]

125.47130.9

[46]

1.571.63

[46]

1.040.91

[46]

3.382.45

[46]

1.220.68

[46]

10.745.85

[46]

0.910.62

[46]

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

[46]

244.07221.8

[46]

160.82144.4

[46]

160.21143.6

[46]

1.181.07

[46]

1.181.07

[46]

0.261.23

[46]

0.020.03

[46]

0.190.28

[46]

0.210.20

[46]

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

[46]

207.55199.5

[46]

118.15101.3

[46]

107.5090.6

[46]

1.711.72

[46]

1.451.53

[46]

1.922.12

[46]

0.520.61

[46]

4.725.58

[46]

1.411.07

[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

[46]

434.1

[46]

503.4

[46]

246

[46]

184.4

[46]

209.1

[46]

207.4

[46]

117.7

[46]

193.7

[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

[47]

389

[47]

154

[47]

132

[47]

148

[47]

157

[47]

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

[46]

302.7

[46]

318.4

[46]

133.5

[46]

162.8

[46]

178.6

[46]

110.2

[46]

101.2

[46]

158.7

[46]

Fe3B (55 GPa)694826778.5485.5444.75403.6193.1195.8307.7
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