Abstract
We carried out molecular dynamics simulations at various temperatures to predict the thermal conductivity and the thermal conductance of graphene and hexagonal boron-nitride (h-BN) thin films. Therefore, several models with six different grain boundary configurations ranging from 33–140 nm in length were generated. We compared our predicted thermal conductivity of pristine graphene and h-BN with previously conducted experimental data and obtained good agreement. Finally, we computed the thermal conductance of graphene and h-BN sheets for six different grain boundary configurations, five sheet lengths ranging from 33 to 140 nm and three temperatures (i.e., 300 K, 500 K and 700 K). The results show that the thermal conductance remains nearly constant with varying length and temperature for each grain boundary.
| Original language | English |
|---|---|
| Article number | 1553 |
| Journal | Energies |
| Volume | 11 |
| Issue number | 6 |
| DOIs | |
| Publication status | Published - 2018 Jun 1 |
| Externally published | Yes |
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Keywords
- Graphene sheets
- H-BN
- Molecular dynamics simulation
- Thermal conductance
- Thermal conductivity
ASJC Scopus subject areas
- Renewable Energy, Sustainability and the Environment
- Energy Engineering and Power Technology
- Energy (miscellaneous)
- Control and Optimization
- Electrical and Electronic Engineering
Cite this
Thermal conductance along hexagonal boron nitride and graphene grain boundaries. / Rabczuk, Timon; Azadi Kakavand, Mohammad Reza; Uma, Raahul Palanivel; Shirazi, Ali Hossein Nezhad; Makaremi, Meysam.
In: Energies, Vol. 11, No. 6, 1553, 01.06.2018.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Thermal conductance along hexagonal boron nitride and graphene grain boundaries
AU - Rabczuk, Timon
AU - Azadi Kakavand, Mohammad Reza
AU - Uma, Raahul Palanivel
AU - Shirazi, Ali Hossein Nezhad
AU - Makaremi, Meysam
PY - 2018/6/1
Y1 - 2018/6/1
N2 - We carried out molecular dynamics simulations at various temperatures to predict the thermal conductivity and the thermal conductance of graphene and hexagonal boron-nitride (h-BN) thin films. Therefore, several models with six different grain boundary configurations ranging from 33–140 nm in length were generated. We compared our predicted thermal conductivity of pristine graphene and h-BN with previously conducted experimental data and obtained good agreement. Finally, we computed the thermal conductance of graphene and h-BN sheets for six different grain boundary configurations, five sheet lengths ranging from 33 to 140 nm and three temperatures (i.e., 300 K, 500 K and 700 K). The results show that the thermal conductance remains nearly constant with varying length and temperature for each grain boundary.
AB - We carried out molecular dynamics simulations at various temperatures to predict the thermal conductivity and the thermal conductance of graphene and hexagonal boron-nitride (h-BN) thin films. Therefore, several models with six different grain boundary configurations ranging from 33–140 nm in length were generated. We compared our predicted thermal conductivity of pristine graphene and h-BN with previously conducted experimental data and obtained good agreement. Finally, we computed the thermal conductance of graphene and h-BN sheets for six different grain boundary configurations, five sheet lengths ranging from 33 to 140 nm and three temperatures (i.e., 300 K, 500 K and 700 K). The results show that the thermal conductance remains nearly constant with varying length and temperature for each grain boundary.
KW - Graphene sheets
KW - H-BN
KW - Molecular dynamics simulation
KW - Thermal conductance
KW - Thermal conductivity
UR - http://www.scopus.com/inward/record.url?scp=85049245361&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85049245361&partnerID=8YFLogxK
U2 - 10.3390/en11061553
DO - 10.3390/en11061553
M3 - Article
AN - SCOPUS:85049245361
VL - 11
JO - Energies
JF - Energies
SN - 1996-1073
IS - 6
M1 - 1553
ER -