Molecular dynamics simulation of temperature and defect-induced change of the mechanical properties of PBCF-graphene nanosheet

IF 2.8 3区 物理与天体物理 Q2 PHYSICS, CONDENSED MATTER Physica B-condensed Matter Pub Date : 2024-11-12 DOI:10.1016/j.physb.2024.416722
Yuman Li , Guichao Liu , Li-Cai Zhao
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Abstract

This study employs Molecular Dynamics (MD) simulations to investigate the mechanical properties of a Poly-Butadiene-Cyclooctatetraene-Framework (PBCF) graphene nanosheet, a two-dimensional sp2 hybridized honeycomb carbon allotrope. The simulations considered the effects of temperature and defects on the nanosheets' behavior. The mechanical properties examined include the stress-strain behavior, Young's modulus, ultimate stress, as well as stress distribution within nanosheet prior to final fracture during tensile loading. PCBF-graphene nanosheets have a Young's modulus of 841.76 GPa (armchair) and 753.15 GPa (zigzag), with higher stiffness in the armchair orientation. The material behaves brittle in the zigzag direction and ductile in the armchair, highlighting its anisotropic mechanical properties. Temperature significantly impacts mechanical properties, with both Young's modulus and ultimate stress decreasing as temperature rises. Zigzag nanosheets are more sensitive to these changes. Initially, the armchair PBCF-graphene nanosheet has higher Young's modulus, but at elevated temperatures, the zigzag nanosheet surpasses it.
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温度和缺陷诱导 PBCF 石墨烯纳米片力学性能变化的分子动力学模拟
本研究采用分子动力学(MD)模拟来研究聚丁二烯-环辛四烯框架(PBCF)石墨烯纳米片(一种二维sp2杂化蜂窝状碳异构体)的机械性能。模拟考虑了温度和缺陷对纳米片行为的影响。研究的机械性能包括应力-应变行为、杨氏模量、极限应力以及纳米片在拉伸加载过程中最终断裂前的应力分布。PCBF 石墨烯纳米片的杨氏模量分别为 841.76 GPa(扶手)和 753.15 GPa(人字),扶手取向的刚度更高。这种材料在之字形方向上表现为脆性,而在扶手椅方向上表现为延展性,突出了其各向异性的机械特性。温度对机械特性的影响很大,随着温度的升高,杨氏模量和极限应力都会降低。人字形纳米片对这些变化更为敏感。最初,扶手形 PBCF 石墨烯纳米片的杨氏模量较高,但在温度升高时,人字形纳米片的杨氏模量超过了扶手形纳米片。
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来源期刊
Physica B-condensed Matter
Physica B-condensed Matter 物理-物理:凝聚态物理
CiteScore
4.90
自引率
7.10%
发文量
703
审稿时长
44 days
期刊介绍: Physica B: Condensed Matter comprises all condensed matter and material physics that involve theoretical, computational and experimental work. Papers should contain further developments and a proper discussion on the physics of experimental or theoretical results in one of the following areas: -Magnetism -Materials physics -Nanostructures and nanomaterials -Optics and optical materials -Quantum materials -Semiconductors -Strongly correlated systems -Superconductivity -Surfaces and interfaces
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