A pseudo-tetragonal phase of superhard B8C16(N6CO)

Li, Zhiping; Gao, Faming; Xu, Ziming

doi:10.1016/j.commatsci.2012.04.022

Cited by 4 publications

(1 citation statement)

References 39 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…4, the xz, yz, and xy plane areas of Cm-BC 6 N are larger than those of Pm-BC 6 N, indicating that the Young's modulus property of Cm-BC 6 N is superior to that of Pm-BC 6 N. [47] We also calculate the ideal strength to connect the atomic level strength under plastic deformation and permanent large strain. [48,49] The calculated tensile stress versus tensile strain of Cm-BC 6 N, Pm-BC 6 N, t-BC 6 N, and r-BC 6 N are shown in Fig. 6.…”

Section: Resultsmentioning

confidence: 99%

Surperhard monoclinic BC₆N allotropes: First-principles investigations*

Wang

et al. 2019

Chinese Phys. B

View full text Add to dashboard Cite

Via structural searching methodology and first-principles calculations, we predicted two new BC6N allotropes, a C-centered monoclinic BC6N (Cm-BC6N) and a primitive-centered monoclinic BC6N (Pm-BC6N). The lattice vibrations, elastic properties, ideal strength, theoretical hardness, and electronic structure of the predicted BC6N were investigated systematically. Our results reveal that Cm-BC6N is more favorable energetically than graphite-like g-BC6N above 20.6 GPa, which is lower than the transition pressures of r-BC6N, t-BC6N, and Pm-BC6N. Both Cm-BC6N and Pm-BC6N are indirect semiconductors with band gaps of 2.66 eV and 0.36 eV, respectively. Cm-BC6N exhibits the excellent ideal shear strength of 53.9 GPa in (011)[01 1 ¯ ], much greater than that of Pm-BC6N (25.0 GPa in (010)[101] shear direction), and Cm-BC6N shows a much lower anisotropy in shear strength than Pm-BC6N. The Vickers hardness of Cm-BC6N is estimated to be above 80 GPa, which is more outstanding than those of t-BC6N and r-BC6N.

show abstract

Section: Resultsmentioning

confidence: 99%

Surperhard monoclinic BC₆N allotropes: First-principles investigations*

Wang

et al. 2019

Chinese Phys. B

View full text Add to dashboard Cite

show abstract

A novel Vickers hardness measurement technique based on Adaptive Balloon Active Contour Method

Moreira

Kleinberg

Arruda

et al. 2016

Expert Systems with Applications

View full text Add to dashboard Cite

Influences of carbon concentration on crystal structures and ideal strengths of B2CxO compounds in the B-C-O system

Yan

Zheng

Wei

2015

Sci Rep

View full text Add to dashboard Cite

The search for novel superhard materials with special structures and improved thermal stability and hardness remains considerably experimental and theoretical challenges. Recent reports proposed that higher carbon content in ternary B2CxO compounds, which are isoelectronic with diamond, would lead to increased strength and hardness. This notion was derived from the calculated elastic parameters and empirical hardness formulas based on structural and electronic properties of the equilibrium structures. In present work, we introduce three potential ultra-incompressible and thermodynamically stable B2CxO (x ≥ 2) phases via a systematic particle swarm optimization algorithm structure searches. By evaluating the trends of the crystal configuration, electronic structure, and mechanical properties as a function of the C concentration, it is found that the high carbon concentration benefits the formation of the sp3 C-C covalent bonds and leads to the enhanced elastic moduli and ideal strengths in these B2CxO compounds. Studies of strain-stress behavior at large deformation, however, indicate that all these B2CxO compounds possess substantially lower ideal shear strengths than those of diamond and c-BN, suggesting that they may not be intrinsically superhard.

show abstract

A pseudo-tetragonal phase of superhard B8C16(N6CO)

Cited by 4 publications

References 39 publications

Surperhard monoclinic BC₆N allotropes: First-principles investigations*

Surperhard monoclinic BC₆N allotropes: First-principles investigations*

A novel Vickers hardness measurement technique based on Adaptive Balloon Active Contour Method

Influences of carbon concentration on crystal structures and ideal strengths of B2CxO compounds in the B-C-O system

Contact Info

Product

Resources

About

A pseudo-tetragonal phase of superhard B8C16(N6CO)

Cited by 4 publications

References 39 publications

Surperhard monoclinic BC6N allotropes: First-principles investigations*

Surperhard monoclinic BC6N allotropes: First-principles investigations*

A novel Vickers hardness measurement technique based on Adaptive Balloon Active Contour Method

Influences of carbon concentration on crystal structures and ideal strengths of B2CxO compounds in the B-C-O system

Contact Info

Product

Resources

About

Surperhard monoclinic BC₆N allotropes: First-principles investigations*

Surperhard monoclinic BC₆N allotropes: First-principles investigations*