Exploring the thermal and mechanical properties of PAI-Graphene monolayers and nanotubes: Insights from molecular dynamics simulations

被引:2
作者
Alves, Rodrigo A. F. [1 ,2 ]
Giozza, William F. [3 ]
Ribeiro Jr, Luiz A. [1 ,2 ]
Pereira Jr, Marcelo L. [3 ]
机构
[1] Univ Brasilia, Inst Phys, BR-70910900 Brasilia, Brazil
[2] Univ Brasilia, Inst Phys, Computat Mat Lab, LCCMat, BR-70910900 Brasilia, Brazil
[3] Univ Brasilia, Coll Technol, Dept Elect Engn, BR-70910900 Brasilia, Brazil
来源
MATERIALS TODAY COMMUNICATIONS | 2024年 / 40卷
关键词
2D carbon allotropes; PAI-Graphene; Monolayer; Nanotube; Mechanical properties; Thermal properties; CARBON; ALLOTROPE;
D O I
10.1016/j.mtcomm.2024.109591
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Two-dimensional (2D) materials are widely applicable in emerging technologies, with graphene remaining a focal point of interest. Among the computationally designed 2D carbon allotropes is PAI-Graphene (PAIG), formed through the lateral polymerization of molecules containing 5- and 6 -membered rings, specifically Polimerized as-Indacene. This study employs reactive molecular dynamics simulations to explore the thermal and mechanical properties of PAI-G monolayers and nanotubes using the AIREBO-M potential. The results reveal that the melting point of PAI-G is 3200 K, significantly lower than that of graphene. Anisotropic behavior in elastic properties is observed in PAI-G monolayers, with similar trends seen in nanotubes of varying chiralities. The Young's modulus values for these systems range between 650 and 900 GPa. Furthermore, the analysis of nanotubes across different diameters unveils a correlation between diameter and elastic constants. A Machine Learning Interatomic Potential (MLIP) was trained to confirm the appropriateness of the standard parameterized AIREBO-M potential for describing the thermomechanical behavior of PAI-G.
引用
收藏
页数:10
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