{"title":"Mechanisms and kinetics of prismatic dislocation loop removal during graphitization","authors":"","doi":"10.1016/j.carbon.2024.119400","DOIUrl":null,"url":null,"abstract":"<div><p>Molecular dynamics simulations are used to study the structure and removal of prismatic dislocation loops during graphitization. The carbon models contain a mixture of screw and edge dislocations, and are created by self-assembly at high temperature. Four mesh-based analysis tools are used to track the time-evolution of the dislocation loops, providing insight into loop structure and allowing quantification of kinetics. We find that the loop structure is complex, being dispersed in three dimensions with alternating screw and edge components in multiple slip planes. Loop removal involves edge glide through kink formation and propagation, followed by a slower screw glide mechanism. All analysis tools yield similar activation energies, in the range of 2.9 ± 0.3 eV, consistent with recent experimental work by ourselves. Literature values for the kinetics of graphitization fall into two brackets, a lower range of 2.8–3.9 eV, and a higher range of 7.8–11.6 eV. This work supports the lower range and suggests that prismatic dislocation loops are the key defect removed during graphitization.</p></div>","PeriodicalId":262,"journal":{"name":"Carbon","volume":null,"pages":null},"PeriodicalIF":10.5000,"publicationDate":"2024-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0008622324006195/pdfft?md5=69aa2ab6a5953d492b0e74928336a8ee&pid=1-s2.0-S0008622324006195-main.pdf","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Carbon","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0008622324006195","RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
Molecular dynamics simulations are used to study the structure and removal of prismatic dislocation loops during graphitization. The carbon models contain a mixture of screw and edge dislocations, and are created by self-assembly at high temperature. Four mesh-based analysis tools are used to track the time-evolution of the dislocation loops, providing insight into loop structure and allowing quantification of kinetics. We find that the loop structure is complex, being dispersed in three dimensions with alternating screw and edge components in multiple slip planes. Loop removal involves edge glide through kink formation and propagation, followed by a slower screw glide mechanism. All analysis tools yield similar activation energies, in the range of 2.9 ± 0.3 eV, consistent with recent experimental work by ourselves. Literature values for the kinetics of graphitization fall into two brackets, a lower range of 2.8–3.9 eV, and a higher range of 7.8–11.6 eV. This work supports the lower range and suggests that prismatic dislocation loops are the key defect removed during graphitization.
期刊介绍:
The journal Carbon is an international multidisciplinary forum for communicating scientific advances in the field of carbon materials. It reports new findings related to the formation, structure, properties, behaviors, and technological applications of carbons. Carbons are a broad class of ordered or disordered solid phases composed primarily of elemental carbon, including but not limited to carbon black, carbon fibers and filaments, carbon nanotubes, diamond and diamond-like carbon, fullerenes, glassy carbon, graphite, graphene, graphene-oxide, porous carbons, pyrolytic carbon, and other sp2 and non-sp2 hybridized carbon systems. Carbon is the companion title to the open access journal Carbon Trends. Relevant application areas for carbon materials include biology and medicine, catalysis, electronic, optoelectronic, spintronic, high-frequency, and photonic devices, energy storage and conversion systems, environmental applications and water treatment, smart materials and systems, and structural and thermal applications.