Atomic coordination dictates vibrational characteristics and thermal conductivity in amorphous carbon
Abstract We discuss the role of atomic coordination in dictating the vibrational characteristics and thermal conductivity in amorphous carbon. Our systematic atomistic simulations on amorphous carbon structures at varying mass densities show the significant role played by the ratio of sp 2 to sp 3 h...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2022-04-01
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| Series: | npj Computational Materials |
| Online Access: | https://doi.org/10.1038/s41524-022-00741-7 |
| _version_ | 1811290490175225856 |
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| author | Ashutosh Giri Connor J. Dionne Patrick E. Hopkins |
| author_facet | Ashutosh Giri Connor J. Dionne Patrick E. Hopkins |
| author_sort | Ashutosh Giri |
| collection | DOAJ |
| description | Abstract We discuss the role of atomic coordination in dictating the vibrational characteristics and thermal conductivity in amorphous carbon. Our systematic atomistic simulations on amorphous carbon structures at varying mass densities show the significant role played by the ratio of sp 2 to sp 3 hybridized bonds in dictating the contributions from propagating (phonon-like) and non-propagating vibrational modes and their influence on the overall thermal conductivities of the structures. Specifically, our results show that as the concentration of sp 3-bonded carbon atoms increases, the thermal conductivity can be increased by four fold, which is attributed to enhanced contributions from propagating modes in these amorphous structures. Our results shed more light into the role of atomic coordination on dictating heat transfer mechanisms in amorphous materials, and also provide a deeper understanding of the ability to tune the thermal conductivity of amorphous carbon structures through the control of the local atomic coordination. |
| first_indexed | 2024-04-13T04:13:37Z |
| format | Article |
| id | doaj.art-be812890e1c34132a4ed0824cf9f81a8 |
| institution | Directory Open Access Journal |
| issn | 2057-3960 |
| language | English |
| last_indexed | 2024-04-13T04:13:37Z |
| publishDate | 2022-04-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | npj Computational Materials |
| spelling | doaj.art-be812890e1c34132a4ed0824cf9f81a82022-12-22T03:03:02ZengNature Portfolionpj Computational Materials2057-39602022-04-01811710.1038/s41524-022-00741-7Atomic coordination dictates vibrational characteristics and thermal conductivity in amorphous carbonAshutosh Giri0Connor J. Dionne1Patrick E. Hopkins2Department of Mechanical, Industrial and Systems Engineering, University of Rhode IslandDepartment of Mechanical, Industrial and Systems Engineering, University of Rhode IslandDepartment of Mechanical and Aerospace Engineering, University of VirginiaAbstract We discuss the role of atomic coordination in dictating the vibrational characteristics and thermal conductivity in amorphous carbon. Our systematic atomistic simulations on amorphous carbon structures at varying mass densities show the significant role played by the ratio of sp 2 to sp 3 hybridized bonds in dictating the contributions from propagating (phonon-like) and non-propagating vibrational modes and their influence on the overall thermal conductivities of the structures. Specifically, our results show that as the concentration of sp 3-bonded carbon atoms increases, the thermal conductivity can be increased by four fold, which is attributed to enhanced contributions from propagating modes in these amorphous structures. Our results shed more light into the role of atomic coordination on dictating heat transfer mechanisms in amorphous materials, and also provide a deeper understanding of the ability to tune the thermal conductivity of amorphous carbon structures through the control of the local atomic coordination.https://doi.org/10.1038/s41524-022-00741-7 |
| spellingShingle | Ashutosh Giri Connor J. Dionne Patrick E. Hopkins Atomic coordination dictates vibrational characteristics and thermal conductivity in amorphous carbon npj Computational Materials |
| title | Atomic coordination dictates vibrational characteristics and thermal conductivity in amorphous carbon |
| title_full | Atomic coordination dictates vibrational characteristics and thermal conductivity in amorphous carbon |
| title_fullStr | Atomic coordination dictates vibrational characteristics and thermal conductivity in amorphous carbon |
| title_full_unstemmed | Atomic coordination dictates vibrational characteristics and thermal conductivity in amorphous carbon |
| title_short | Atomic coordination dictates vibrational characteristics and thermal conductivity in amorphous carbon |
| title_sort | atomic coordination dictates vibrational characteristics and thermal conductivity in amorphous carbon |
| url | https://doi.org/10.1038/s41524-022-00741-7 |
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