Comparative study of melting of graphite and graphene.
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| Title: | Comparative study of melting of graphite and graphene. |
|---|---|
| Authors: | Fomin, Yu D.1,2 (AUTHOR) fomin314@mail.ru, Brazhkin, V.V.1 (AUTHOR) |
| Source: | Carbon. Feb2020, Vol. 157, p767-778. 12p. |
| Subjects: | Comparative studies, Molecular dynamics, Graphene, Computer simulation |
| Abstract: | The melting lines of graphite and liquid carbon have been studied for a long time. However, numerous controversies still remain in this field; for instance, different experiments give different melting temperatures. In this work, we explore the melting lines of graphite and graphene by means of classical and ab-initio molecular dynamics. We show that the empirical models developed on the basis of experimental data (AIREBO potential, Tersoff potential and some others) fail to reproduce the properties of liquid carbon properly. The models fitted to ab-initio data (LCBOPII and GAP) give much better results. However, both types of empirical models and ab-initio simulations evidence the presence of smooth structural crossover in liquid carbon. We also show that the "melting" of graphene discussed in previous works on computer simulation is indeed sublimation and propose a novel method to simulate the melting of graphene: simulation of graphene sheet in argon atmosphere. The melting temperature of graphene in argon atmosphere appears to be close to the melting temperature of graphite. [ABSTRACT FROM AUTHOR] |
| Copyright of Carbon is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
| FullText | Text: Availability: 0 |
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| Header | DbId: egs DbLabel: Engineering Source An: 140318072 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Comparative study of melting of graphite and graphene. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Fomin%2C+Yu+D%2E%22">Fomin, Yu D.</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<i> fomin314@mail.ru</i><br /><searchLink fieldCode="AR" term="%22Brazhkin%2C+V%2EV%2E%22">Brazhkin, V.V.</searchLink><relatesTo>1</relatesTo> (AUTHOR) – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Carbon%22">Carbon</searchLink>. Feb2020, Vol. 157, p767-778. 12p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Comparative+studies%22">Comparative studies</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+dynamics%22">Molecular dynamics</searchLink><br /><searchLink fieldCode="DE" term="%22Graphene%22">Graphene</searchLink><br /><searchLink fieldCode="DE" term="%22Computer+simulation%22">Computer simulation</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: The melting lines of graphite and liquid carbon have been studied for a long time. However, numerous controversies still remain in this field; for instance, different experiments give different melting temperatures. In this work, we explore the melting lines of graphite and graphene by means of classical and ab-initio molecular dynamics. We show that the empirical models developed on the basis of experimental data (AIREBO potential, Tersoff potential and some others) fail to reproduce the properties of liquid carbon properly. The models fitted to ab-initio data (LCBOPII and GAP) give much better results. However, both types of empirical models and ab-initio simulations evidence the presence of smooth structural crossover in liquid carbon. We also show that the "melting" of graphene discussed in previous works on computer simulation is indeed sublimation and propose a novel method to simulate the melting of graphene: simulation of graphene sheet in argon atmosphere. The melting temperature of graphene in argon atmosphere appears to be close to the melting temperature of graphite. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Carbon is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
| PLink | https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=egs&AN=140318072 |
| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1016/j.carbon.2019.10.065 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 12 StartPage: 767 Subjects: – SubjectFull: Comparative studies Type: general – SubjectFull: Molecular dynamics Type: general – SubjectFull: Graphene Type: general – SubjectFull: Computer simulation Type: general Titles: – TitleFull: Comparative study of melting of graphite and graphene. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Fomin, Yu D. – PersonEntity: Name: NameFull: Brazhkin, V.V. IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 02 Text: Feb2020 Type: published Y: 2020 Identifiers: – Type: issn-print Value: 00086223 Numbering: – Type: volume Value: 157 Titles: – TitleFull: Carbon Type: main |
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