Superhard boron suboxide (B6O): Crystal structure, synthesis, properties, applications, and materials based thereon

Перевислов, С. Н.

doi:10.1016/j.mencom.2022.03.002

Cited by 11 publications

(3 citation statements)

References 91 publications

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“…However, a high-pressure and high-temperature technique is also a powerful method to synthesize new materials and had been widely used in designing superhard materials. 33,34 Moreover, theoretical crystal structure predictions are now verified to be successful and computationally affordable to uncover unknown structures at high pressures. 35,36 With the state-of-art quantum-mechanism ab initio methods, many fundamental properties of the newly discovered structures can also be accurately calculated, such as the atomic bonding character, nucleation, electronic properties, thermal stability and mechanical properties.…”

Section: Introductionmentioning

confidence: 99%

A pressure-induced superhard SiCN₄ compound uncovered by first-principles calculations

Wang,

Yu,

Zhang

et al. 2024

Phys. Chem. Chem. Phys.

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Section: Introductionmentioning

confidence: 99%

A pressure-induced superhard SiCN₄ compound uncovered by first-principles calculations

Wang,

Yu,

Zhang

et al. 2024

Phys. Chem. Chem. Phys.

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“…Since 1909, B 6 O has become one of the most studied α-boron compounds due to its unusual physical behaviors − and untapped potentials in high-temperature thermoelectrics, transparent electronics, and photovoltaics . Boron suboxide (B 6 O) is a chemically stable and hard refractory material. − The microhardness of B 6 O is as high as 55 GPa, ,− placing B 6 O among the top superhard materials, such as cubic boron nitride (cBN) and diamond. , Like B 12 P 2 , and B 12 As 2, , the lattice of B 6 O is derived from α-rhombohedral boron (α-B), in which B 12 icosahedra are packed in a primitive rhombohedral cell . For these compounds, O, P, and As atoms occupy the center of the triangle formed by three neighboring icosahedra.…”

Section: Introductionmentioning

confidence: 99%

“…Many remarkable properties exhibited by B 6 O can be traced to 12-atom icosahedra, with their chemical bonding comprehensively discussed in the literature. , The B–B bond lengths in α-B were determined by Bolmgren and co-workers using X-ray powder diffraction data and vary in the range of 1.56–1.84 Å. Each B 12 icosahedron can provide up to 36 valence electrons (i.e., 2s 2 2p 1 ).…”

Section: Introductionmentioning

confidence: 99%

Structure, Stability, and Electronic Properties of Boron Suboxide: A Density Functional Theory Study

et al. 2022

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Boron suboxide (B 6 O) is a boron-rich compound derived from the αrhombohedral boron lattice with extreme hardness and unusual semiconducting properties. In this work, density functional theory (DFT) was used to show that unit cell volume, mechanical strength, band gaps, and thermodynamic stabilities of B 6 O were influenced by the interstitial elements and point defects at the icosahedral sites. While the hexagonal unit cell volume (HUCV) varies with interstitial occupancy, it is the icosahedral defect that weakens the intrinsic bulk modulus of B 6 O. Using the hybrid HSE functional, we confirmed that the perfect B 6 O bulk is a p-type semiconductor with a direct band gap of 2.8 eV. Furthermore, by screening α-boron compounds systematically, we found that a simple octet rule may offer a consistent explanation for the variations in the computed electronic structures. The formation free energies calculated over a wide range of temperatures (0−2500 K) and pressures (0−80 GPa) predict that formations of interstitial defects become favorable only at higher temperatures (ca. 1800 K) in bulk B 6 O lattices. The nudged elastic band (NEB) method was employed to identify the minimum energy pathways for the diffusions of dislocated B and O atoms. The diffusion of icosahedral B atoms has an energy barrier of 0.16 eV. More complex B diffusion paths involving the reorganization of icosahedral boron atoms incur higher barriers (>1 eV). In contrast, the diffusion of interstitial O atoms is facile with a barrier of 0.4 eV. Lastly, successive O insertions into the α-B lattice were performed using DFT to generate a basic understanding of the oxidation process. These calculations provide fundamental atomistic insights into the growth of B 6 O crystals and control of their point defects.

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Geometrical, Electronic, and Optical Properties of Rhombohedral B₆O from First‐Principles Calculation

Ran,

Liu,

Liu

et al. 2024

Physica Status Solidi (b)

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The first‐principles computational methods based on density functional theory are used to study B6O, including its structural, elastic, electronic, and optical properties. The results show that the obtained structural and mechanical parameters are in good agreement with the experimental values. The elastic constants, bulk modulus, shear modulus, Young's modulus, Poisson's ratio, and mechanical stability of rhombohedral B6O are studied. The results show that B6O has mechanical stability, anisotropy, and brittleness. The electronic structure of B6O is analyzed by band structure and density of states. Besides, the chemical bond is systematically explained in terms of Mulliken population and charge density. Finally, the optical characteristics of B6O are examined, encompassing aspects such as the complex dielectric function, conductivity, reflectivity, refractive index, absorption spectrum, and loss function.

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Superhard boron suboxide (B6O): Crystal structure, synthesis, properties, applications, and materials based thereon

Cited by 11 publications

References 91 publications

A pressure-induced superhard SiCN₄ compound uncovered by first-principles calculations

A pressure-induced superhard SiCN₄ compound uncovered by first-principles calculations

Structure, Stability, and Electronic Properties of Boron Suboxide: A Density Functional Theory Study

Geometrical, Electronic, and Optical Properties of Rhombohedral B₆O from First‐Principles Calculation

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Superhard boron suboxide (B6O): Crystal structure, synthesis, properties, applications, and materials based thereon

Cited by 11 publications

References 91 publications

A pressure-induced superhard SiCN4 compound uncovered by first-principles calculations

A pressure-induced superhard SiCN4 compound uncovered by first-principles calculations

Structure, Stability, and Electronic Properties of Boron Suboxide: A Density Functional Theory Study

Geometrical, Electronic, and Optical Properties of Rhombohedral B6O from First‐Principles Calculation

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A pressure-induced superhard SiCN₄ compound uncovered by first-principles calculations

A pressure-induced superhard SiCN₄ compound uncovered by first-principles calculations

Geometrical, Electronic, and Optical Properties of Rhombohedral B₆O from First‐Principles Calculation