On the elastic properties of single-walled phagraphene nanotubes

被引：6

作者：

Junior, M. L. Pereira ^{[1
]}

Sousa, J. M. De ^{[2
]}

Brandao, W. H. S. ^{[3
]}

Aguiar, A. L. ^{[3
]}

Bizao, R. A. ^{[4
]}

Junior, L. A. Ribeiro ^{[1
,5
]}

Galvao, D. S. ^{[6
,7
]}

机构：

[1] Univ Brasilia, Inst Phys, BR-70910900 Brasilia, DF, Brazil

[2] Fed Inst Educ Sci & Technol Piaui, Sao Raimundo Nonato, Piaui, Brazil

[3] Piaui Fed Univ, Phys Dept, BR-64049550 Teresina, Piaui, Brazil

[4] Univ Sao Paulo, Inst Math & Comp Sci, Sao Carlos, SP, Brazil

[5] Univ Brasilia, PPGCIMA, Campus Planaltina, BR-73345010 Brasilia, DF, Brazil

[6] Univ Estadual Campinas, Gleb Wataghin Inst Phys, Appl Phys Dept, BR-13083970 Campinas, SP, Brazil

[7] Univ Estadual Campinas, Ctr Comp Engn & Sci, BR-13083970 Campinas, SP, Brazil

来源：

CHEMICAL PHYSICS LETTERS | 2020年 / 756卷

基金：

巴西圣保罗研究基金会;

关键词：

Reactive (ReaxFF) Molecular Dynamics; Elastic properties; Phagraphene nanotubes; REACTIVE FORCE-FIELD; MECHANICAL-PROPERTIES; CARBON MATERIALS; GRAPHENE; DYNAMICS; STORAGE; ALLOTROPE; ELECTRON; REAXFF; ENERGY;

D O I：

10.1016/j.cplett.2020.137830

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Phagraphene (PhaG) is a quasi-planar 2D structure composed of 5 - 6 - 7 ring sequence. We have investigated the structural and mechanical properties of phagraphene nanotubes (PhaNTs) through fully atomistic reactive molecular dynamics (MD) simulations. For comparison purposes, the results were also contrasted to similar carbon nanotubes (CNTs). Results showed that PhaNTs and CNTs present similar brittle fracture mechanisms. The Young's modulus values obtained for PhaNTs were smaller than the corresponding ones for CNTs. Both, PhaNTs and CNTs, present equivalent fracture strains ranging between 15% and 20%. For the ultimate strength values, CNTs present values about 30% higher than the corresponding ones for PhaNTs.

引用

页数：7

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