Three-Dimensional Metallic Boron Carbide : Stability and Properties
© 2025 Wiley Periodicals LLC.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 46(2025), 17 vom: 30. Juni, Seite e70168 |
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| Weitere Verfasser: | , , , , , , , |
| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2025
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article brittle density functional theory metallic boron carbide porous materials thermal barrier coatings |
| Zusammenfassung: | © 2025 Wiley Periodicals LLC. The design of novel materials through the strategic modification of their structural building blocks represents a powerful approach to achieving significant advancements in materials science. This study thoroughly examines the structural, mechanical, electronic, acoustic, and thermodynamic properties of a three-dimensional monoclinic boron carbide (3D m-B8C8) structure using first-principles methods based on density functional theory (DFT). We introduce a unique cage-based 3D monoclinic boron carbide structure, constructed from 4-, 5-, and 6-membered rings, which demonstrates remarkable dynamic, thermal, and mechanical stability. Our advanced first-principles calculations reveal that this architecture exhibits metallic characteristics, as confirmed by both GGA-PBE and HSE06 hybrid functionals. In contrast to the ductile and low Vickers hardness 3D-B6C6, the 3D m-B8C8 displays significant brittleness, a high Vickers hardness of 45.40 GPa (32.36 GPa), a low Poisson's ratio of 0.188, and a universal anisotropic index of 0.903. When compared to established thermal coating (TBC) materials such as yttria-stabilized zirconia (YSZ), which has a fracture toughness range of 2.0 to 2.3 MPa m1/2 and a minimum thermal conductivity of 2.20 W m-1 K-1, the 3D m-B8C8 demonstrates superior fracture toughness of 5.336 MPa m1/2 and a minimum thermal conductivity of 3.773 W m-1 K-1. These exceptional characteristics suggest that 3D m-B8C8 could serve as a compelling candidate for applications in environmental protection, thermal barriers, and oxygen-resistant coatings. The material exhibits a Debye temperature of 1524.15 K, an acoustic Grüneisen constant of 1.240, and a phonon thermal conductivity of 85.52 W m-1 K-1 at 300 K. Its melting temperature is 3311.94 K, with a thermal expansion coefficient of 7.337 μK-1 and notable phonon inelastic scattering. These findings expand the range of boron carbide materials with new properties, presenting exciting prospects for advanced engineering applications and encouraging further experimental synthesis efforts |
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| Beschreibung: | Date Revised 18.07.2025 published: Print ErratumIn: J Comput Chem. 2025 Aug 5;46(20):e70185. doi: 10.1002/jcc.70185.. - PMID 40679264 Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.70168 |