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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: ,  ,   and    
Open Access
|Sep 2016
Figures & tables

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.

Table 1

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
373.7aa434.1aa503.4aa246aa184.4aa209.1aa207.4aa117.7aa193.7aa
FeB (77 GPa)718.5752.6993.9583.2350.1492.4296.4243.3354.4
Fe2B (0 GPa)459.7426.3165.6132.3162.6173.7
413bb389bb154bb132bb148bb157bb
Fe2B (85 GPa)1010.4839541.3488.4298288.4
Fe3B (0 GPa)281.7337.5354126.7165.3182.2130.2118.7175.6
263.3aa302.7aa318.4aa133.5aa162.8aa178.6aa110.2aa101.2aa158.7aa
Fe3B (55 GPa)694826778.5485.5444.75403.6193.1195.8307.7

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Table 2

Polycrystalline elastic properties and anisotropy factors of Fe-B system.

SpeciesByBRGVGRA1A2A3AuAGAB
FeB (0 GPa)308.37
287.8aa		302.80
284.6aa		155.66
148.5aa		125.47
130.9aa		1.57
1.63aa		1.04
0.91aa		3.38
2.45aa		1.22
0.68aa		10.74
5.85aa		0.91
0.62aa
FeB (77 GPa)621.69612.49260.17190.381.171.284.651.8515.490.75
Fe2B (0 GPa)245.11
222.7aa		244.07
221.8aa		160.82
144.4aa		160.21
143.6aa		1.18
1.07aa		1.18
1.07aa		0.26
1.23aa		0.02
0.03aa		0.19
0.28aa		0.21
0.20aa
Fe2B (85 GPa)655.09646.32266.31260.301.231.230.340.131.140.67
Fe3B (0 GPa)213.51
203.8aa		207.55
199.5aa		118.15
101.3aa		107.50
90.6aa		1.71
1.72aa		1.45
1.53aa		1.92
2.12aa		0.52
0.61aa		4.72
5.58aa		1.41
1.07aa
Fe3B (55 GPa)551.81550.01203.62186.771.330.982.240.454.310.16

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Table 3

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
286.6aa360.5aa139.7aa0.29aa2.05aa
FeB (77 GPa)617.1567.5225.30.342.76
Fe2B (0 GPa)244.6395.2160.50.231.52
222.3aa355aa144aa0.23aa1.54aa
Fe2B (85 GPa)651695.42630.322.48
Fe3B (0 GPa)210285.31120.271.875
201.6aa248.5aa96aa0.3aa2.1aa
Fe3B (55 GPa;551524195.20.342.82

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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.

DOI: https://doi.org/10.1515/msp-2016-0078 | Journal eISSN: 2083-134X (formerly 2083-124X) | Journal ISSN: 2083-1331
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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
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.

Volume 34 (2016): Issue 3 (September 2016)
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