First-principles calculations for elastic properties of OsB2 under pressure

Yang, Junwei; Chen, Xiangrong; Luo, Fa; Ji, Guang-Fu

doi:10.1016/j.physb.2009.06.006

Cited by 26 publications

(19 citation statements)

References 38 publications

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“…Besides intensive experimental studies and semi-empirical estimations, extensive efforts [51,106,135,136,269,282,283,[301][302][303][308][309][310][311][312][313][314][315][316][317][318][319][320][321] were made recently in ab initio prediction and [283]. c Ref.…”

Section: Mechanical Properties: Ab Initio Approachesmentioning

confidence: 99%

“…In the occupied valence region, a strong hybridization between the Re 5d and B 2p states occurs, which is responsible for strong covalent Re-B bonds. Thus, based on the band structure calculations, the general picture of chemical bonding for ReB 2 (as well as for other related borides, see [51,106,135,136,269,282,283,[301][302][303][308][309][310][311][312][313][314][315][316][317][318][319][320][321]) may be described as a mixture of metallic, covalent, and ionic components, where strong directional covalent Re-B and B-B bonds appear owing to hybridization of Re-B and B-B valence states, whereas metallic-like Re-Re bonds are due to the near-Fermi Re 5d states, and ionic bonds emerge owing to differences in electronegativity of rhenium and boron.…”

Section: Boridementioning

confidence: 99%

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Mechanical and electronic properties of diborides of transition 3d–5d metals from first principles: Toward search of novel ultra-incompressible and superhard materials

Ivanovskiĭ

2012

Progress in Materials Science

201

114

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Section: Mechanical Properties: Ab Initio Approachesmentioning

confidence: 99%

Section: Boridementioning

confidence: 99%

Mechanical and electronic properties of diborides of transition 3d–5d metals from first principles: Toward search of novel ultra-incompressible and superhard materials

Ivanovskiĭ

2012

Progress in Materials Science

201

114

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“…Thus the Debye temperature can be derived from the elastic constants at low temperature [74][75][76]. At 0 GPa and 0 K, our calculated Debye temperature is 845 K for the Cmcm-HfB4, which is lower than those of HfB12, ZrB12 [63][64][65], YB4 [66], and FeB4 [67,68], but much larger than the values of the known ultra-incompressible material ReB2 (755.5 K) [77], OsB2 (601.09 K, 591 K) [78,79], RuB2 (780 K) [79], ReN2 (735 K) [80], and HfB2 [44,46]. All these results suggest that the Cmcm-HfB4 is a potential candidate as superhard materials.…”

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

confidence: 63%

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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“…More recently, we have investigated the structure, elastic properties and elastic anisotropy of orthorhombic * corresponding author; e-mail: xrchen@scu.edu.cn OsB 2 under pressure in the frame of the generalized gradient approximation (GGA) as well as local density approximation (LDA) [8]. Our results showed that the elastic constants, bulk modulus and Debye temperature of OsB 2 tend to increase with increasing pressure, and OsB 2 is not a superhard material.…”

Section: Introductionmentioning

confidence: 99%

Thermodynamic and Electronic Properties of OsB₂from First-Principles Calculations

et al. 2014

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The pressure induced phase transitions of OsB2 from the orthorhombic structure (Orth) to the hexagonal structure (Hex) is investigated by using ab initio plane-wave pseudopotential density functional theory, together with quasi-harmonic Debye model. We nd that the pressure-induced phase transition occurs at 2.8 GPa and 12.5 GPa by local density approximation and general gradient approximation, respectively. It is predicted that OsB2 has no phase transition temperature from the Orth structure to the Hex structure. Moreover, the dependences of the relative volume V /V0 on the pressure, thermal expansion coecient α on the pressure and temperature are also successfully obtained. The electronic properties including energy band, total and partial density of states and electron density dierence for two structures are also analyzed. The Mulliken charges and Bond populations for both Orth and Hex structures are also obtained.

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First-principles calculations for elastic properties of OsB2 under pressure

Cited by 26 publications

References 38 publications

Mechanical and electronic properties of diborides of transition 3d–5d metals from first principles: Toward search of novel ultra-incompressible and superhard materials

Mechanical and electronic properties of diborides of transition 3d–5d metals from first principles: Toward search of novel ultra-incompressible and superhard materials

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

Thermodynamic and Electronic Properties of OsB₂from First-Principles Calculations

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First-principles calculations for elastic properties of OsB2 under pressure

Cited by 26 publications

References 38 publications

Mechanical and electronic properties of diborides of transition 3d–5d metals from first principles: Toward search of novel ultra-incompressible and superhard materials

Mechanical and electronic properties of diborides of transition 3d–5d metals from first principles: Toward search of novel ultra-incompressible and superhard materials

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

Thermodynamic and Electronic Properties of OsB2from First-Principles Calculations

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Thermodynamic and Electronic Properties of OsB₂from First-Principles Calculations