首页|Finite-size scaling effects of chemically induced transformations: From T12?carbon to a composite carbon-cage structure

Finite-size scaling effects of chemically induced transformations: From T12?carbon to a composite carbon-cage structure

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  • NSTL
  • Elsevier
? 2022 Elsevier B.V.In recent years, a single-layer two-dimensional (2-D) carbon material, penta-graphene, with an unusual negative Poisson's ratio and ultrahigh ideal strength has been gaining traction. Surprisingly, however, this excellent 2-D material is still in the conceptual stage, even the T12?carbon for the synthesis of penta-graphene has not received proper attention. Herein, the finite-size scaling effects of the chemically induced transformation of the T12?carbon structure with a stacking fault (AA-T12 carbon) is investigated using first-principles calculations. The results show that the AA-T12 carbon structure can very easily form a cage structure under the action of chemical induction, and the AA-T12 carbon-cage structure displayed satisfactory mechanical properties (Vickers hardness values of ≈62 GPa and a Young's modulus of 882 GPa). More importantly, the molecular dynamics simulation further indicates that this AA-T12 carbon cage@penta-graphene composite structure (which is named Y26, and composed with layered penta-graphene and AA-T12 carbon cage) can be used as excellent particle reinforcement material. This excellent result can be attributed to the AA-T12 carbon cage can provide high impact strength and high wear resistance, penta-graphene may provide the toughness and Poisson's ratio, and the gradient structure between the two phases may prevent the peeling of the hard phase. Therefore, we believe that Y26 provides a new path for penta-graphene and T12?carbon applications.

Cage structureFinite-size scaling effectsHigh hardnessNegative Poisson's ratioPhase transformationT12?carbon

Zhu Y.、Wei Y.、Hu C.、Xu J.、Fan L.、Yu X.、Zhang S.、Hang Y.

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Kunming Institute of Precious Metals State Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metals

Faculty of Materials Science and Engineering Kunming University of Science and Technology

Laboratory of Micro-Nano Optoelectronic Materials and Devices Key Laboratory of High-Power Laser Materials Shanghai Institute of Optics and Fine Mechanics Chinese Academy of Sciences

2022

10.1016/j.diamond.2022.108829

Diamond and Related Materials

Diamond and Related Materials

EISCI
ISSN：0925-9635
年,卷(期)：2022.122
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