通过分子动力学模拟Ѱ-graphene异质结构和各种石墨炔晶格的力学性能

IF 3.8 2区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Vacuum Pub Date : 2025-04-16 DOI:10.1016/j.vacuum.2025.114347

Meiping Tao , Xiaoqing Tong , Bowen Wei

{"title":"通过分子动力学模拟Ѱ-graphene异质结构和各种石墨炔晶格的力学性能","authors":"Meiping Tao , Xiaoqing Tong , Bowen Wei","doi":"10.1016/j.vacuum.2025.114347","DOIUrl":null,"url":null,"abstract":"<div><div>This study explores the mechanical properties of multi-layered heterostructure comprising Ѱ-graphene and various 2D graphyne layers, including graphyne, graphdiyne, and graphtriyne lattices. Several configurations are considered, where Ѱ-graphene and different graphyne nanolayers are positioned adjacent to one another in combinations ranging from two to five layers. Non-equilibrium molecular dynamics (NEMD) simulations are utilized to examine the effects of defect percentage, dimension, and temperature on the Young's modulus and toughness of these innovative nanostructures. Mechanical properties are derived from the stress-strain curves, and the fracture behavior of these novel multi-layered composites is also investigated. Young's modulus increases slightly with length, with zigzag consistently outperforming armchair. Ψ-graphene + graphyne has the highest modulus, 26.56 % higher than Ψ-graphene + graphtriyne in zigzag, stabilizing at 1074 GPa as temperature increases. Adding layers boosts modulus by up to 74.5 %, with Ψ-graphene enhancing stiffness in symmetric configurations. Zigzag orientation improves load transfer, while toughness decreases with more layers due to interlayer slippage, with graphyne outperforming graphdiyne and graphtriyne.</div></div>","PeriodicalId":23559,"journal":{"name":"Vacuum","volume":"239 ","pages":"Article 114347"},"PeriodicalIF":3.8000,"publicationDate":"2025-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Mechanical properties of Ѱ-graphene heterostructures and various graphyne lattices via molecular dynamics simulations\",\"authors\":\"Meiping Tao , Xiaoqing Tong , Bowen Wei\",\"doi\":\"10.1016/j.vacuum.2025.114347\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>This study explores the mechanical properties of multi-layered heterostructure comprising Ѱ-graphene and various 2D graphyne layers, including graphyne, graphdiyne, and graphtriyne lattices. Several configurations are considered, where Ѱ-graphene and different graphyne nanolayers are positioned adjacent to one another in combinations ranging from two to five layers. Non-equilibrium molecular dynamics (NEMD) simulations are utilized to examine the effects of defect percentage, dimension, and temperature on the Young's modulus and toughness of these innovative nanostructures. Mechanical properties are derived from the stress-strain curves, and the fracture behavior of these novel multi-layered composites is also investigated. Young's modulus increases slightly with length, with zigzag consistently outperforming armchair. Ψ-graphene + graphyne has the highest modulus, 26.56 % higher than Ψ-graphene + graphtriyne in zigzag, stabilizing at 1074 GPa as temperature increases. Adding layers boosts modulus by up to 74.5 %, with Ψ-graphene enhancing stiffness in symmetric configurations. Zigzag orientation improves load transfer, while toughness decreases with more layers due to interlayer slippage, with graphyne outperforming graphdiyne and graphtriyne.</div></div>\",\"PeriodicalId\":23559,\"journal\":{\"name\":\"Vacuum\",\"volume\":\"239 \",\"pages\":\"Article 114347\"},\"PeriodicalIF\":3.8000,\"publicationDate\":\"2025-04-16\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Vacuum\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0042207X25003379\",\"RegionNum\":2,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"MATERIALS SCIENCE, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Vacuum","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0042207X25003379","RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}

引用次数: 0

摘要

本研究探讨了由Ѱ-graphene和各种二维石墨炔层组成的多层异质结构（包括石墨炔、石墨炔和石墨炔晶格）的力学性能。考虑了几种配置，其中Ѱ-graphene和不同的石墨烯纳米层以两层到五层的组合彼此相邻。利用非平衡分子动力学（NEMD）模拟来研究缺陷百分比、尺寸和温度对这些创新纳米结构的杨氏模量和韧性的影响。通过应力应变曲线得到了复合材料的力学性能，并对其断裂行为进行了研究。杨氏模量随长度略有增加，锯齿形的模量一直优于扶手椅。随着温度的升高，Ψ-graphene +石墨烯的模量最高，比Ψ-graphene +石墨烯的模量高26.56%，稳定在1074 GPa。添加层可提高模量高达74.5%，Ψ-graphene可增强对称配置的刚度。锯齿形取向改善了载荷传递，但由于层间滑移，随着层数的增加，韧性降低，石墨烯的性能优于石墨烯和石墨烯。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

查看原文本刊更多论文

Mechanical properties of Ѱ-graphene heterostructures and various graphyne lattices via molecular dynamics simulations

This study explores the mechanical properties of multi-layered heterostructure comprising Ѱ-graphene and various 2D graphyne layers, including graphyne, graphdiyne, and graphtriyne lattices. Several configurations are considered, where Ѱ-graphene and different graphyne nanolayers are positioned adjacent to one another in combinations ranging from two to five layers. Non-equilibrium molecular dynamics (NEMD) simulations are utilized to examine the effects of defect percentage, dimension, and temperature on the Young's modulus and toughness of these innovative nanostructures. Mechanical properties are derived from the stress-strain curves, and the fracture behavior of these novel multi-layered composites is also investigated. Young's modulus increases slightly with length, with zigzag consistently outperforming armchair. Ψ-graphene + graphyne has the highest modulus, 26.56 % higher than Ψ-graphene + graphtriyne in zigzag, stabilizing at 1074 GPa as temperature increases. Adding layers boosts modulus by up to 74.5 %, with Ψ-graphene enhancing stiffness in symmetric configurations. Zigzag orientation improves load transfer, while toughness decreases with more layers due to interlayer slippage, with graphyne outperforming graphdiyne and graphtriyne.

求助全文

通过发布文献求助，成功后即可免费获取论文全文。去求助

来源期刊

Vacuum 工程技术-材料科学：综合

CiteScore

6.80

自引率

17.50%

发文量

审稿时长

34 days

期刊介绍： Vacuum is an international rapid publications journal with a focus on short communication. All papers are peer-reviewed, with the review process for short communication geared towards very fast turnaround times. The journal also published full research papers, thematic issues and selected papers from leading conferences. A report in Vacuum should represent a major advance in an area that involves a controlled environment at pressures of one atmosphere or below. The scope of the journal includes: 1. Vacuum; original developments in vacuum pumping and instrumentation, vacuum measurement, vacuum gas dynamics, gas-surface interactions, surface treatment for UHV applications and low outgassing, vacuum melting, sintering, and vacuum metrology. Technology and solutions for large-scale facilities (e.g., particle accelerators and fusion devices). New instrumentation ( e.g., detectors and electron microscopes). 2. Plasma science; advances in PVD, CVD, plasma-assisted CVD, ion sources, deposition processes and analysis. 3. Surface science; surface engineering, surface chemistry, surface analysis, crystal growth, ion-surface interactions and etching, nanometer-scale processing, surface modification. 4. Materials science; novel functional or structural materials. Metals, ceramics, and polymers. Experiments, simulations, and modelling for understanding structure-property relationships. Thin films and coatings. Nanostructures and ion implantation.