{"title":"双层 Gr 堆叠结构对铜/Gr 复合材料机械强度和热电传输特性的影响行为和机制","authors":"","doi":"10.1016/j.vacuum.2024.113641","DOIUrl":null,"url":null,"abstract":"<div><p>The mechanical strength, electrical conductivity, and thermal conductivity of Cu/graphene (Gr) composites with Cu (111)/double-layer Gr/Cu (111) structure were investigated by using density functional theory and semi-classical Boltzmann transport theory. The results indicate that, the chemical bonds were generated between the two layers of Gr film, and the maximum charge densities of Gr-Top stacking configuration and Gr-Hollow stacking configuration are 0.104 and 0.118 e/Å<sup>3</sup>, respectively. Gr-Hollow stacking configuration has the larger mechanical strength and plasticity than Gr-Top stacking configuration. Although the covalent characteristic for the two stacking configurations is identical, the ionic characteristic of Gr-Top stacking configuration is stronger than Gr-Hollow stacking configuration. Therefore, the electron localization of Gr-Top stacking configuration is much stronger, leading to the smaller number of free electrons. The electrical conductivity and thermal conductivity of Gr-Hollow stacking configuration are 2.55 times and 1.63 times those of Gr-Top stacking configuration was achieved. Moreover, as the external longitudinal strain from 0 % to 15 % applied on Cu (111)/double-layer Gr/Cu (111) structure, the thermoelectric transport properties of Gr-Hollow stacking configuration are greater than Gr-Top stacking configuration, while as the strain are 20 % and 25 %, Gr-Top stacking configuration has the larger electric conductivity and thermal conductivity instead.</p></div>","PeriodicalId":23559,"journal":{"name":"Vacuum","volume":null,"pages":null},"PeriodicalIF":3.8000,"publicationDate":"2024-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Influence behavior and mechanism of double-layer Gr stacking configuration on mechanical strength and thermoelectric transport properties of Cu/Gr composites\",\"authors\":\"\",\"doi\":\"10.1016/j.vacuum.2024.113641\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>The mechanical strength, electrical conductivity, and thermal conductivity of Cu/graphene (Gr) composites with Cu (111)/double-layer Gr/Cu (111) structure were investigated by using density functional theory and semi-classical Boltzmann transport theory. The results indicate that, the chemical bonds were generated between the two layers of Gr film, and the maximum charge densities of Gr-Top stacking configuration and Gr-Hollow stacking configuration are 0.104 and 0.118 e/Å<sup>3</sup>, respectively. Gr-Hollow stacking configuration has the larger mechanical strength and plasticity than Gr-Top stacking configuration. Although the covalent characteristic for the two stacking configurations is identical, the ionic characteristic of Gr-Top stacking configuration is stronger than Gr-Hollow stacking configuration. Therefore, the electron localization of Gr-Top stacking configuration is much stronger, leading to the smaller number of free electrons. The electrical conductivity and thermal conductivity of Gr-Hollow stacking configuration are 2.55 times and 1.63 times those of Gr-Top stacking configuration was achieved. Moreover, as the external longitudinal strain from 0 % to 15 % applied on Cu (111)/double-layer Gr/Cu (111) structure, the thermoelectric transport properties of Gr-Hollow stacking configuration are greater than Gr-Top stacking configuration, while as the strain are 20 % and 25 %, Gr-Top stacking configuration has the larger electric conductivity and thermal conductivity instead.</p></div>\",\"PeriodicalId\":23559,\"journal\":{\"name\":\"Vacuum\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":3.8000,\"publicationDate\":\"2024-09-10\",\"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/S0042207X24006870\",\"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/S0042207X24006870","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}
Influence behavior and mechanism of double-layer Gr stacking configuration on mechanical strength and thermoelectric transport properties of Cu/Gr composites
The mechanical strength, electrical conductivity, and thermal conductivity of Cu/graphene (Gr) composites with Cu (111)/double-layer Gr/Cu (111) structure were investigated by using density functional theory and semi-classical Boltzmann transport theory. The results indicate that, the chemical bonds were generated between the two layers of Gr film, and the maximum charge densities of Gr-Top stacking configuration and Gr-Hollow stacking configuration are 0.104 and 0.118 e/Å3, respectively. Gr-Hollow stacking configuration has the larger mechanical strength and plasticity than Gr-Top stacking configuration. Although the covalent characteristic for the two stacking configurations is identical, the ionic characteristic of Gr-Top stacking configuration is stronger than Gr-Hollow stacking configuration. Therefore, the electron localization of Gr-Top stacking configuration is much stronger, leading to the smaller number of free electrons. The electrical conductivity and thermal conductivity of Gr-Hollow stacking configuration are 2.55 times and 1.63 times those of Gr-Top stacking configuration was achieved. Moreover, as the external longitudinal strain from 0 % to 15 % applied on Cu (111)/double-layer Gr/Cu (111) structure, the thermoelectric transport properties of Gr-Hollow stacking configuration are greater than Gr-Top stacking configuration, while as the strain are 20 % and 25 %, Gr-Top stacking configuration has the larger electric conductivity and thermal conductivity instead.
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.