Structural, mechanical, and electronic properties of P3m1-BCN

Fan, Qingyang; Wei, Qun; Chai, Changchun; Yan, Haiyan; Lin, Zheng‐Zhe; Zhang, Zixia; Zhang, Junqin; Zhang, Dongyun

doi:10.1016/j.jpcs.2014.12.008

Cited by 85 publications

(37 citation statements)

References 35 publications

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“…I-4m2-BCN has a tetragonal symmetry that belongs to the I-4m2 space group. For I-4m2-BCN, the calculated lattice parameters are in excellent agreement with the reported calculated results [22,23]. The lattice parameters and elastic constants C ij , bulk modulus B, and shear modulus G were calculated in present works, using the Voigt-Reuss-Hill approximation [41], with GGA for I-4m2-BCN are also presented in Table I.…”

Section: Structural Properties and Elastic Propertiessupporting

confidence: 85%

“…They investigate through the quasi-harmonic Debye model the thermodynamic properties of β-BC 2 N. All of these results are in excellent agreement with the available experimental and other theoretical results. Recently, the mechanical and electronic properties of P 3m1-BCN [21] have been studied by using first principles calculations. The anisotropy studies of Young's modulus, shear modulus and Poisson's ratio show that P 3m1-BCN exhibits a large anisotropy.…”

Section: Introductionmentioning

confidence: 99%

“…Based on density function theory in the frame of the local density approximation and the generalized gradient approximation, Fan et al [23] have systematically studied the structural stability, elastic properties, and mechanical properties of BCN compounds with Imm2 and I-4m2 phases. They found that I-4m2-BCN is mechanically and dynamically stable.…”

Section: Introductionmentioning

confidence: 99%

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Elastic Anisotropic and Thermodynamic Properties of I-4m2-BCN

Ming

et al. 2016

Acta Phys. Pol. A

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Based on the density functional theory and the quasi-harmonic Debye model, the structural and thermodynamic properties of I-4m2-BCN have been studied in this paper. Some structural parameters are presented in this work. All of these results are in excellent agreement with the other available results. The anisotropy of elastic properties are also studied systematically in this paper. Finally, the thermodynamic properties of I-4m2-BCN are also researched through the quasi-harmonic Debye model. The relations among the thermal expansion α, the Debye temperature ΘD, the heat capacity CV and CP , the Grüneisen parameter γ, entropy S, and the Gibbs free energy G with pressure P and temperature T are studied systematically.

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Section: Structural Properties and Elastic Propertiessupporting

confidence: 85%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Elastic Anisotropic and Thermodynamic Properties of I-4m2-BCN

Ming

et al. 2016

Acta Phys. Pol. A

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“…Elastic modulus of P 3m1-BC 7 , P mm2-BC 7 and diamond were calculated together with previous results for this study as also displayed in Table II. The criteria for mechanical stability of trigonal symmetry group are derived by [27]:…”

Section: Elastic Properties and Anisotropymentioning

confidence: 99%

“…Thermodynamics calculations are necessary to acquire the corresponding properties as functions of temperature and pressure in terms of the quasi-harmonic Debye model [39][40][41][42][43], as applied to estimate thermodynamic properties of various materials [29,43]. The coefficient of thermal expansion α demonstrates the relationship between object size and temperature change.…”

Section: Thermodynamic Propertiesmentioning

confidence: 99%

Elastic Anisotropic and Thermodynamic Properties of Two BC₇ Phases

Ming

et al. 2017

Acta Phys. Pol. A

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The structural, elastic, anisotropic, and thermodynamic properties of P 3m1-BC7 and P mm2-BC7 have been studied in this paper utilizing first-principles calculations. In comparison with the elastic properties of P mm2-BC7, P 3m1-BC7 exhibits slightly higher values in bulk modulus and B/G, with similar values in shear modulus, the Young modulus, and the Poisson ratio. The calculated Pugh modulus ratio (B/G) and the Poisson ratio demonstrates P 3m1-BC7 from brittle to ductile at 93.60 and 93.73 GPa, respectively. Calculations of shear anisotropic factor, universal elastic anisotropy index, shear modulus, the Young modulus, and the Poisson ratio for BC7 then demonstrate that P mm2-BC7 exhibits a larger elastic anisotropy than P 3m1-BC7. Quasi-harmonic Debye model is finally applied to investigate the Debye temperature, the coefficient of thermal expansion, heat capacity and Grüneisen parameter of P mm2-BC7 and P 3m1-BC7.

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Borocarbonitride‐Based Emerging Materials for Supercapacitor Applications: Recent Advances, Challenges, and Future Perspectives

Radhakrishnan,

Patra,

Manasa

et al. 2023

Advanced Science

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Supercapacitors have emerged as a promising energy storage technology due to their high‐power density, fast charging/discharging capabilities, and long cycle life. Moreover, innovative electrode materials are extensively explored to enhance the performance, mainly the energy density of supercapacitors. Among the two‐dimensional (2D) supercapacitor electrodes, borocarbonitride (BCN) has sparked widespread curiosity owing to its exceptional tunable properties concerning the change in concentration of the constituent elements, along with an excellent alternative to graphene‐based electrodes. BCN, an advanced nanomaterial, possesses excellent electrical conductivity, chemical stability, and a large specific surface area. These factors contribute to supercapacitors' overall performance and reliability, making them a viable option to address the energy crisis. This review provides a detailed survey of BCN, its structural, electronic, chemical, magnetic, and mechanical properties, advanced synthesis methods, factors affecting the charge storage mechanism, and recent advances in BCN‐based supercapacitor electrodes. The review embarks on the scrupulous elaboration of ways to enhance the electrochemical properties of BCN through various innovative strategies followed by critical challenges and future perspectives. BCN, as an eminent electrode material, holds great potential to revolutionize the energy landscape and support the growing energy demands of the future.

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Structural, mechanical, and electronic properties of P3m1-BCN

Cited by 85 publications

References 35 publications

Elastic Anisotropic and Thermodynamic Properties of I-4m2-BCN

Elastic Anisotropic and Thermodynamic Properties of I-4m2-BCN

Elastic Anisotropic and Thermodynamic Properties of Two BC₇ Phases

Borocarbonitride‐Based Emerging Materials for Supercapacitor Applications: Recent Advances, Challenges, and Future Perspectives

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Structural, mechanical, and electronic properties of P3m1-BCN

Cited by 85 publications

References 35 publications

Elastic Anisotropic and Thermodynamic Properties of I-4m2-BCN

Elastic Anisotropic and Thermodynamic Properties of I-4m2-BCN

Elastic Anisotropic and Thermodynamic Properties of Two BC7 Phases

Borocarbonitride‐Based Emerging Materials for Supercapacitor Applications: Recent Advances, Challenges, and Future Perspectives

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Elastic Anisotropic and Thermodynamic Properties of Two BC₇ Phases