{"title":"具有晶格缺陷的硅-石墨复合材料的变形机制和最小能量路径","authors":"Mengying Li , Xiao-Wen Lei , Toshiyuki Fujii","doi":"10.1016/j.physe.2024.115978","DOIUrl":null,"url":null,"abstract":"<div><p>Edge-on atomic layers in layered solids undergo buckling, which creates a structure referred to as a “ripplocation.” A collective set of multiple ripplocations is referred to as a “ripplocation boundary.” In this study, in order to investigate the impact of lattice defects on ripplocation, we investigate the buckling deformation of graphene with lattice defects under confinement. To this end, we conducted confined uniaxial compression simulations by placing graphene sheets with various lattice defects between silicon atomic layers. Different types of lattice defects affect the mechanical properties of graphene, the results show that Young's modulus of graphene with the (1,0)_5 dislocation pair was the maximum at 494.6 GPa, whereas the Young's modulus of the (1,2)_10 dislocation pair was the minimum at 309.5 GPa. In addition, we employed a differential geometry method to study the out-of-plane deformation of a single-layer graphene system. Further, we used the nudged elastic band method for various types of lattice defects in graphene to uncover the minimum transition pathways, activation energy required to move from the (1, 0) dislocation pair to the (1, 1) pair is 44.916 eV. In particular, the results indicate that graphene with lattice defects exhibit kink deformation after buckling compared to that of perfect graphene. Our study not only explores the deformation of ripplocations and kink boundaries in layered solids but also provides a more comprehensive description influencing lattice defects on the nucleation mechanism and mechanical changes of ripplocations in graphene.</p></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":null,"pages":null},"PeriodicalIF":2.9000,"publicationDate":"2024-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Deformation mechanism and minimum energy path in Silicon–graphite composites with lattice defects\",\"authors\":\"Mengying Li , Xiao-Wen Lei , Toshiyuki Fujii\",\"doi\":\"10.1016/j.physe.2024.115978\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Edge-on atomic layers in layered solids undergo buckling, which creates a structure referred to as a “ripplocation.” A collective set of multiple ripplocations is referred to as a “ripplocation boundary.” In this study, in order to investigate the impact of lattice defects on ripplocation, we investigate the buckling deformation of graphene with lattice defects under confinement. To this end, we conducted confined uniaxial compression simulations by placing graphene sheets with various lattice defects between silicon atomic layers. Different types of lattice defects affect the mechanical properties of graphene, the results show that Young's modulus of graphene with the (1,0)_5 dislocation pair was the maximum at 494.6 GPa, whereas the Young's modulus of the (1,2)_10 dislocation pair was the minimum at 309.5 GPa. In addition, we employed a differential geometry method to study the out-of-plane deformation of a single-layer graphene system. Further, we used the nudged elastic band method for various types of lattice defects in graphene to uncover the minimum transition pathways, activation energy required to move from the (1, 0) dislocation pair to the (1, 1) pair is 44.916 eV. In particular, the results indicate that graphene with lattice defects exhibit kink deformation after buckling compared to that of perfect graphene. Our study not only explores the deformation of ripplocations and kink boundaries in layered solids but also provides a more comprehensive description influencing lattice defects on the nucleation mechanism and mechanical changes of ripplocations in graphene.</p></div>\",\"PeriodicalId\":20181,\"journal\":{\"name\":\"Physica E-low-dimensional Systems & Nanostructures\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.9000,\"publicationDate\":\"2024-05-05\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Physica E-low-dimensional Systems & Nanostructures\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S1386947724000821\",\"RegionNum\":3,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"NANOSCIENCE & NANOTECHNOLOGY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physica E-low-dimensional Systems & Nanostructures","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S1386947724000821","RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"NANOSCIENCE & NANOTECHNOLOGY","Score":null,"Total":0}
Deformation mechanism and minimum energy path in Silicon–graphite composites with lattice defects
Edge-on atomic layers in layered solids undergo buckling, which creates a structure referred to as a “ripplocation.” A collective set of multiple ripplocations is referred to as a “ripplocation boundary.” In this study, in order to investigate the impact of lattice defects on ripplocation, we investigate the buckling deformation of graphene with lattice defects under confinement. To this end, we conducted confined uniaxial compression simulations by placing graphene sheets with various lattice defects between silicon atomic layers. Different types of lattice defects affect the mechanical properties of graphene, the results show that Young's modulus of graphene with the (1,0)_5 dislocation pair was the maximum at 494.6 GPa, whereas the Young's modulus of the (1,2)_10 dislocation pair was the minimum at 309.5 GPa. In addition, we employed a differential geometry method to study the out-of-plane deformation of a single-layer graphene system. Further, we used the nudged elastic band method for various types of lattice defects in graphene to uncover the minimum transition pathways, activation energy required to move from the (1, 0) dislocation pair to the (1, 1) pair is 44.916 eV. In particular, the results indicate that graphene with lattice defects exhibit kink deformation after buckling compared to that of perfect graphene. Our study not only explores the deformation of ripplocations and kink boundaries in layered solids but also provides a more comprehensive description influencing lattice defects on the nucleation mechanism and mechanical changes of ripplocations in graphene.
期刊介绍:
Physica E: Low-dimensional systems and nanostructures contains papers and invited review articles on the fundamental and applied aspects of physics in low-dimensional electron systems, in semiconductor heterostructures, oxide interfaces, quantum wells and superlattices, quantum wires and dots, novel quantum states of matter such as topological insulators, and Weyl semimetals.
Both theoretical and experimental contributions are invited. Topics suitable for publication in this journal include spin related phenomena, optical and transport properties, many-body effects, integer and fractional quantum Hall effects, quantum spin Hall effect, single electron effects and devices, Majorana fermions, and other novel phenomena.
Keywords:
• topological insulators/superconductors, majorana fermions, Wyel semimetals;
• quantum and neuromorphic computing/quantum information physics and devices based on low dimensional systems;
• layered superconductivity, low dimensional systems with superconducting proximity effect;
• 2D materials such as transition metal dichalcogenides;
• oxide heterostructures including ZnO, SrTiO3 etc;
• carbon nanostructures (graphene, carbon nanotubes, diamond NV center, etc.)
• quantum wells and superlattices;
• quantum Hall effect, quantum spin Hall effect, quantum anomalous Hall effect;
• optical- and phonons-related phenomena;
• magnetic-semiconductor structures;
• charge/spin-, magnon-, skyrmion-, Cooper pair- and majorana fermion- transport and tunneling;
• ultra-fast nonlinear optical phenomena;
• novel devices and applications (such as high performance sensor, solar cell, etc);
• novel growth and fabrication techniques for nanostructures