Ultrahard boron-rich tantalum boride: Monoclinic TaB 4

Chu, Binhua; Li, Da; Bao, Kuo; Tian, Fubo; Duan, Defang; Sha, Xiaojing; Hou, Pugeng; Liu, Yunxian; Zhang, Huadi; Liu, Bingbing; Cui, Tian

doi:10.1016/j.jallcom.2014.06.185

Cited by 31 publications

(24 citation statements)

References 35 publications

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“…By using a strain-stress method, we obtain the elastic constants Cij of the Cmcm-HfB4 phase at 0 GPa. The calculated results are listed [13,67,68], Cr [13,69], Mn [70], Zr [23], and Ta [27]). For a sable orthorhombic structure, the independent elastic stiffness tensor consist of nine components C11, C22, C33, C44, C55, C66, C12, C13, and C23, and its mechanical stability criteria is given by [71,72], Cii>0 (i=1, 2, 3, 4, 5, 6),…”

Section: Resultsmentioning

confidence: 99%

“…[66], FeB4 [13,67,68], MnB4 [70], ZrB4 [23], and TaB4 [27] but very close to those of HfB2 [43][44][45][46] and CrB4 [13,69]. This suggests that the Cmcm-HfB4 may be a potential superhard material.…”

Section: C11+c22+c33+2(c12+c13+c23)>0 C11+c22-2c12>0 C11+c33-2c13>0mentioning

confidence: 90%

“…The calculated bulk modulus, shear modulus, Young's modulus, and Poisson's ratio of the Cmcm phase together with the reference materials mentioned above are tabulated in Table 2. As shown in Table 2, the calculated bulk modulus of the Cmcm-HfB4 (243 GPa) is larger than those of HfB [39,40], ZrB12 [63][64][65], and YB4 [8,66] but is comparable to those of HfB2 [43][44][45], HfB12 [48], and other TMB4 (TM= Fe [12,13,67,68], Cr [13,14,69], Mn [11,70], Zr [23], and Ta [27]), indicating its strong ability to resist the volume deformation. Moreover, the bulk modulus (B=243 GPa) for the Cmcm-HfB4 is in consistent with that directly obtained from the fitting results (B0=244 GPa) of the third-order Birch-Murnaghan equation of states, which further demonstrates the good accuracy of our elastic calculations.…”

Section: C11+c22+c33+2(c12+c13+c23)>0 C11+c22-2c12>0 C11+c33-2c13>0mentioning

confidence: 92%

“…The Poisson's ratio v is indicative of the degree of directionality for the covalent bonds. The typical v value is 0.1 for covalent materials and 0.33 for metallic materials [27]. From Table 2, the v value (0.128) of the Cmcm-HfB4 is far below 0.33, and meanwhile the Cmcm-HfB4 phase almost possesses the smallest v value among the considered borides, indicating that the Cmcm-HfB4 has a strong covalent bond character.…”

Section: C11+c22+c33+2(c12+c13+c23)>0 C11+c22-2c12>0 C11+c33-2c13>0mentioning

confidence: 94%

“…However, the later studied results have shown that the hexagonal WB4 phase is instable and it is actually WB3 with a MoB3-type structure [16][17][18][19]. Theoretically, based on the crystal structure search code and first-principles calculations, the structure and physical properties of boron-rich TM (TM=Ti, V, Mn, Zr, Nb, Mo, Tc, Ta, W, Re, Os, and Ir) compounds have been extensively investigated [20][21][22][23][24][25][26][27][28][29][30]. The obtained results showed that these materials possess high bulk and shear moduli.…”

Section: Introductionmentioning

confidence: 99%

See 4 more Smart Citations

Crystal Structure and Physical Properties of HfB4 via First-Principles Calculations

Zhang

Gao

Zhao

et al. 2017

Preprint

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By using the particle swarm optimization algorithm for crystal structure prediction, we reveal a newly orthorhombic Cmcm structure of HfB4, which is more energetically superior to the previously proposed YB4-, ReP4-, FeB4-, CrB4-, and MnB4-type structures in the considered pressure range. The phonon dispersion and elastic constants calculations confirm that the new phase is dynamically and mechanically stable. The calculated large shear modulus (240 GPa) and high hardness (45.7 GPa) imply that the predicted Cmcm-HfB4 is a potential superhard material. Meanwhile, the directional dependences of the Young's modulus, bulk modulus, and shear modulus for HfB4 are systematically investigated. Further analyses of the density of states and electronic localization function indicate that the strong B-B and B-Hf covalent bonds greatly contribute to its high hardness and stability.

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Section: Resultsmentioning

confidence: 99%

Section: C11+c22+c33+2(c12+c13+c23)>0 C11+c22-2c12>0 C11+c33-2c13>0mentioning

confidence: 90%

Section: C11+c22+c33+2(c12+c13+c23)>0 C11+c22-2c12>0 C11+c33-2c13>0mentioning

confidence: 92%

Section: C11+c22+c33+2(c12+c13+c23)>0 C11+c22-2c12>0 C11+c33-2c13>0mentioning

confidence: 94%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Crystal Structure and Physical Properties of HfB4 via First-Principles Calculations

Zhang

Gao

Zhao

et al. 2017

Preprint

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Elastic anisotropy and thermodynamic properties of chromium tetraboride from first‐principles calculations

Liu

Duan

et al. 2015

Physica Status Solidi (b)

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First-principles calculations are performed to investigate the elastic anisotropy, and thermodynamic properties of chromium tetraboride (CrB 4 ) under extreme P-T conditions. The calculated equilibrium lattice and the normalized crystal parameters as a function of pressure are in good agreement with the available experimental and theoretical data. Elastic constants C ij are calculated in the pressure range of 0-50 GPa, and the bulk modulus B, shear modulus G, and Young's modulus E are also obtained according to the Voigt-ReussHill (VRH) approximation. Anisotropic indexes are employed to characterize the mechanical anisotropy. The bulk modulus and Young's modulus as a function of crystal orientations are also investigated. The obtained results suggest that CrB 4 exhibits a pronounced elastic anisotropy. It is strongest along the b-axis in response to compression loading, and the {100} and {001} shear planes might be the cleavage planes. The elastic anisotropy of CrB 4 may possibly limit its applications. Using the quasiharmonic Debye model, thermodynamic properties like Debye temperature, Gr€ uneisen parameter, heat capacity, and expansion coefficient are also systematically explored under extreme P-T conditions.

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First‐Principles Investigation on the Structural, Mechanical, and Bonding Properties of ZrB₂ Under Different Pressures

Kang,

Guo,

Jin

et al. 2024

Physica Status Solidi (b)

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The crystal structures of zirconium diboride have been thoroughly explored up to 200 GPa by applying the particle‐swarm optimization technique in company with first‐principles calculations. The hexagonal ZrB2 with space group of P6/mmm is always stable in the pressure region of 0–200 GPa. Structurally, this structure consists of the intriguing regular ZrB12 hexagonal column and the planar hexagonal B ring unit. In addition, the stable AlB2–ZrB2 configuration is mechanically and dynamically stable as confirmed by the respective calculations of elastic constants and phonon dispersion curves. The hardness values exhibit a shrinking variation upon further compression, which mainly originates from the decreasing brittleness and degree of the directionality of the covalent bonds with the growing pressure. Interestingly, the analyses of the Poisson's ratio, density of states, electron location function and Bader charge substantiate that a combination of covalent and ionic characters exists in the AlB2–ZrB2 crystalline with the formidable covalent interaction in the BB bonds, and partially covalent and partially ionic interactions in the ZrB bonds. The hardness value for this phase unexpectedly reaches 45.41 GPa under ambient pressure, higher than the lower limit of superhard materials.

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Ultrahard boron-rich tantalum boride: Monoclinic TaB 4

Cited by 31 publications

References 35 publications

Crystal Structure and Physical Properties of HfB4 via First-Principles Calculations

Crystal Structure and Physical Properties of HfB4 via First-Principles Calculations

Elastic anisotropy and thermodynamic properties of chromium tetraboride from first‐principles calculations

First‐Principles Investigation on the Structural, Mechanical, and Bonding Properties of ZrB₂ Under Different Pressures

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Ultrahard boron-rich tantalum boride: Monoclinic TaB 4

Cited by 31 publications

References 35 publications

Crystal Structure and Physical Properties of HfB4 via First-Principles Calculations

Crystal Structure and Physical Properties of HfB4 via First-Principles Calculations

Elastic anisotropy and thermodynamic properties of chromium tetraboride from first‐principles calculations

First‐Principles Investigation on the Structural, Mechanical, and Bonding Properties of ZrB2 Under Different Pressures

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First‐Principles Investigation on the Structural, Mechanical, and Bonding Properties of ZrB₂ Under Different Pressures