First-principle investigations of structure, elastic and bond hardness of FexB (x=1, 2, 3) under pressure

Gueddouh, Ahmed; Bentria, Bachir; Lefkaier, Ibn Khaldoun

doi:10.1016/j.jmmm.2016.01.013

Cited by 73 publications

(22 citation statements)

References 55 publications

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“…The calculated lattice parameters, unit cell volume, bulk modulus, cohesive energy and the formation energy for Fe x B along with the available experimental and previous theoretical data for comparison have been discussed by Gueddouh et al [11]. The results show that the calculated structure parameters are in good agreement with the experimental values.…”

Section: Structural Properties and Stabilitymentioning

confidence: 53%

“…The calculated percentage change of volume at 0 GPa and at transition pressure for our three compounds [11] showed a volume compression of 15 %, 20 % and 19 % for FeB, Fe 2 B and Fe 3 B, respectively, at the applied pressure, which resulted in an increase in the bulk modulus of our compounds by 47.7 %, 62 % and 61.8 %.…”

Section: Pressure Effectsmentioning

confidence: 74%

“…In contrast, Fe 2 B (Fig. 1) belongs to the body-centered tetragonal Bravais lattice with I4/mcm space group where the unit cell contains four equivalent Fe atoms in the positions of point group mm and two equivalent B atoms in the positions of point group 42 [11]. The B atoms in Fe 2 B are located between two layers of Fe atoms in a distorted, closely packed arrangement.…”

Section: Structure Aspects and Calculation Methodsmentioning

confidence: 99%

“…The arithmetic average of the Voigt and Reuss bounds is known as the Voigt-Reuss-Hill (VRH) average, which is regarded as the best estimate for the theoretical value of polycrystalline elastic modulus [11]:…”

Section: Elastic Properties Under Pressurementioning

confidence: 99%

“…The properties depending on process time and temperature, such as structure parameters, hardness, Young's modulus and fracture toughness of iron boride layers have been investigated experimentally [10]. The electronic structure, stability and elastic constants of the three Fe x B compounds were calculated in the literature [11] using DFT. It was indicated that pressure affects the structure, mechanical and magnetic properties of iron borides, and spin-polarized calculations were important to obtain the correct ground state properties of Fe x B compounds.…”

Section: Introductionmentioning

confidence: 99%

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

Gueddouh

Bentria

Bourourou³

et al. 2016

Materials Science-Poland

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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 Fe x B (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.

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Section: Structural Properties and Stabilitymentioning

confidence: 53%

Section: Pressure Effectsmentioning

confidence: 74%

Section: Structure Aspects and Calculation Methodsmentioning

confidence: 99%

Section: Elastic Properties Under Pressurementioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

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

Gueddouh

Bentria

Bourourou³

et al. 2016

Materials Science-Poland

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Design of advanced steels by integrated computational materials engineering

Lu,

He,

Zheng

2024

Materials Genome Engineering Advances

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The integrated computational materials engineering (ICME) has achieved great success in accelerating the rational design and deployment of new materials. It is a new route of designing new materials and processes and highlighted by Materials Genome Initiative/Engineering that stresses the high‐throughput computation in addition to high‐throughput experimentation and materials informatics. This article presents a brief review on the basic theories and multi‐scale computational tools of ICME to design advanced steel grades, including the first‐principles calculations, the CALPHAD method (i.e., computational thermodynamics) fueled by dedicated databases, diffusion and phase‐field simulations, as well as finite analysis methods and machine learning. In the ICME scheme to deal with steels, the CALPHAD method is considered as the core to readily consider multi‐component systems and integrated to link the microscopic simulations (such as diffusion and phase field method to predict microstructure evolutions in response to external conditions) and macroscopic finite analysis method to deal with mechanical properties. Two applications are also presented to address the new routes to carry out materials design, especially for advanced steels.

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First‐principles study on stability, Debye temperature, mechanical, electronic and magnetic properties of Fe₂B compounds

Wei

Chen

Mao

et al. 2023

Int J of Quantum Chemistry

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In this work, the stability, Debye temperature, mechanical, electronic and magnetic properties of four kinds of Fe2B with the different crystal structures were investigated by first‐principles calculation, and the results of Fe2B with or without spin polarization were comparatively analyzed. It was found that spin polarization increases the thermodynamic stability and Debye temperature of T1 (ICSD NO: 30446) and T2 (42530), but reduces that of T3 (16809) and T4 (160789). Only T1 and T2 are thermodynamically stable compounds, but all of the Fe2B are mechanically stable. Ferromagnetic T1 and T2 have the largest Young's modulus, shear modulus, Vickers hardness and fracture toughness. Moreover, their Vickers hardness is much larger than that of the others. Electronic structures revealed that the larger modulus (B, E and G) of T1 and T2 originate from their stronger Fe‐Fe bonds and/or weaker elastic anisotropy. The Ms of unit cell of T3 and T4 are larger than that of T1 and T2. Thus, ferromagnetic T1 and T2 can be considered as the excellent candidates for high‐performance wear‐resistance materials and strong ferromagnetic materials with high hardness, whereas the T3 and T4 are just suitable for the application of strong ferromagnetic materials without wear.

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First-principle investigations of structure, elastic and bond hardness of FexB (x=1, 2, 3) under pressure

Cited by 73 publications

References 55 publications

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

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

Design of advanced steels by integrated computational materials engineering

First‐principles study on stability, Debye temperature, mechanical, electronic and magnetic properties of Fe₂B compounds

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First-principle investigations of structure, elastic and bond hardness of FexB (x=1, 2, 3) under pressure

Cited by 73 publications

References 55 publications

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

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

Design of advanced steels by integrated computational materials engineering

First‐principles study on stability, Debye temperature, mechanical, electronic and magnetic properties of Fe2B compounds

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First‐principles study on stability, Debye temperature, mechanical, electronic and magnetic properties of Fe₂B compounds