Effects of strain rate, temperature, and defects on mechanical properties of xgraphene: Molecular dynamics study
文献类型：期刊论文
| 作者 | Peng Q(彭庆)1,2,3; Li, Ao1; Chen, Gen1,4,5; Huang, Zeyu1,4,5; Chen X(陈雪)1; Cai, Xintian6,7; Hu, Zhongwei4,5; Chen, XiaoJia3 |
| 刊名 | COMPUTATIONAL MATERIALS SCIENCE
 |
| 出版日期 | 2025-05-20 |
| 卷号 | 254页码:13 |
| 关键词 | Xgraphene Mechanical properties Molecular dynamics Defects |
| ISSN号 | 0927-0256 |
| DOI | 10.1016/j.commatsci.2025.113911 |
| 通讯作者 | Peng, Qing(pengqing@imech.ac.cn) ; Cai, Xintian(caixintian@hbut.edu.cn) ; Chen, Xiao-Jia(xjchen@hit.edu.cn) |
| 英文摘要 | Xgraphene is a newly proposed derivative of the graphene structure based on first-principles calculations. It is composed of 5-6-7 carbon rings, exhibits unique electrical characteristics, and is projected to be widely employed in high-performance metal-ion battery anodes. In this study, the mechanical properties of xgraphene were systematically evaluated through molecular dynamics simulations, considering factors such as size, strain rate, temperature, and defects, including vacancies, rectangular cracks, and circular voids. Our results demonstrate that xgraphene exhibits anisotropic mechanical behavior, with the armchair direction exhibiting a Young's modulus 1.0 % higher than the zigzag direction, indicating superior stiffness. The reliability of tensile simulations is influenced by size and strain rate. Variations in temperature, ranging from 1 K to 900 K, lead to reductions in Young's modulus by 6.4 % along the zigzag and armchair directions. Introducing vacancy defects from 0 to 3 % reduces Young's modulus by 22 % in the zigzag direction and 20 % in the armchair direction. Increasing the length of rectangular defects from 0 to 4 nm results in a 4.9 % decrease in Young's modulus along the zigzag and armchair directions. Similarly, increasing the diameter of circular defects from 0 to 4 nm reduces Young's modulus by 5.4 % along the zigzag direction and 5.3 % along the armchair direction. At later stages of fracture, xgraphene transitions to an amorphous state during tensile strain. This research provides a comprehensive understanding of xgraphene's mechanical behavior and offers a theoretical basis for its future applications. |
| 分类号 | 二类 |
| WOS关键词 | GRAIN-BOUNDARIES ; INTRINSIC STRENGTH ; ELASTIC PROPERTIES ; GRAPHENE SHEETS ; SINGLE-LAYER ; TRANSPORT ; FRACTURE ; FAILURE ; DESALINATION ; GAS |
| WOS研究方向 | Materials Science |
| 语种 | 英语 |
| WOS记录号 | WOS:001476682000001 |
| 其他责任者 | Peng, Qing，Cai, Xintian，Chen, Xiao-Jia |
| 源URL | [http://dspace.imech.ac.cn/handle/311007/101157]  |
| 专题 | 力学研究所_非线性力学国家重点实验室 |
| 作者单位 | 1.Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China; 2.Guangdong Aerosp Res Acad, Guangzhou 511458, Peoples R China; 3.Harbin Inst Technol, Sch Sci, Shenzhen 518055, Peoples R China; 4.Huaqiao Univ, Inst Mfg Engn, Xiamen 361021, Peoples R China; 5.Huaqiao Univ, Inst Mech Engn & Automat, Xiamen 361021, Peoples R China; 6.Hubei Univ Technol, Sch Mech Engn, Laser Grp, Wuhan 430068, Peoples R China; 7.Hubei Univ Technol, Sch Mech Engn, Wuhan 430068, Peoples R China |
| 推荐引用方式 GB/T 7714 | Peng Q,Li, Ao,Chen, Gen,et al. Effects of strain rate, temperature, and defects on mechanical properties of xgraphene: Molecular dynamics study[J]. COMPUTATIONAL MATERIALS SCIENCE,2025,254:13. |
| APA | 彭庆.,Li, Ao.,Chen, Gen.,Huang, Zeyu.,陈雪.,...&Chen, XiaoJia.(2025).Effects of strain rate, temperature, and defects on mechanical properties of xgraphene: Molecular dynamics study.COMPUTATIONAL MATERIALS SCIENCE,254,13. |
| MLA | 彭庆,et al."Effects of strain rate, temperature, and defects on mechanical properties of xgraphene: Molecular dynamics study".COMPUTATIONAL MATERIALS SCIENCE 254(2025):13. |
入库方式： OAI收割
来源：力学研究所
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