On the microscopic view of the low thermal conductivity of buckling two-dimensional materials from molecular dynamics

2021 ◽  
pp. 138954
Author(s):  
Yuting Tang ◽  
Junwei Che ◽  
Guangzhao Qin
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Two Dimensional ◽  
Low Thermal Conductivity ◽  
Two Dimensional Materials

scholarly journals N-graphdiyne two-dimensional nanomaterials: Semiconductors with low thermal conductivity and high stretchability

Carbon ◽  
2018 ◽  
Vol 137 ◽  
pp. 57-67 ◽  
Author(s):  
Bohayra Mortazavi ◽  
Meysam Makaremi ◽  
Masoud Shahrokhi ◽  
Zheyong Fan ◽  
Timon Rabczuk
Keyword(s):  
Thermal Conductivity ◽  
Two Dimensional ◽  
Low Thermal Conductivity

scholarly journals Ab initio nanofluidics: disentangling the role of the energy landscape and of density correlations on liquid/solid friction

Nanoscale ◽  
2020 ◽  
Vol 12 (20) ◽  
pp. 10994-11000
Author(s):  
Gabriele Tocci ◽  
Maria Bilichenko ◽  
Laurent Joly ◽  
Marcella Iannuzzi
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Energy Landscape ◽  
Two Dimensional ◽  
Two Dimensional Materials ◽  
Order Of Magnitude ◽  
Solid Friction ◽  
Density Correlations

Ab initio molecular dynamics reveals that subtle variations in the energy landscape and density correlations can change by up to one order of magnitude the slippage of water on two-dimensional materials.

scholarly journals Efficient machine-learning based interatomic potentialsfor exploring thermal conductivity in two-dimensional materials

2020 ◽  
Vol 3 (2) ◽  
pp. 02LT02 ◽  
Author(s):  
Bohayra Mortazavi ◽  
Evgeny V Podryabinkin ◽  
Ivan S Novikov ◽  
Stephan Roche ◽  
Timon Rabczuk ◽  
...  
Keyword(s):  
Machine Learning ◽  
Thermal Conductivity ◽  
Two Dimensional ◽  
Two Dimensional Materials ◽  
Efficient Machine

scholarly journals Anomalous strain effect on the thermal conductivity of low-buckled two-dimensional silicene

2020 ◽  
Author(s):  
Bin Ding ◽  
Xiaoyan Li ◽  
Wuxing Zhou ◽  
Gang Zhang ◽  
Huajian Gao
Keyword(s):  
Thermal Conductivity ◽  
Strain Effect ◽  
Two Dimensional ◽  
Phonon Modes ◽  
Heat Management ◽  
Anomalous Effect ◽  
Long Wavelength ◽  
Two Dimensional Materials ◽  
Dynamics Simulations ◽  
Energy Conversion Devices

Abstract The thermal conductivity of two-dimensional materials, such as graphene, typically decreases when tensile strain is applied, which softens their phonon modes. Here, we report an anomalous strain effect on the thermal conductivity of monolayer silicene, a representative low-buckled two-dimensional (LB-2D) material. ReaxFF-based molecular dynamics simulations are performed to show that biaxially stretched monolayer silicene exhibits a remarkable increase in the thermal conductivity, by as much as 10 times the freestanding value, with increasing applied strain in the range of [0, 0.1], which is attributed to increased contributions from long-wavelength phonons. A further increase in strain in the range of [0.11, 0.18] results in a plateau of the thermal conductivity in an oscillatory manner, governed by a unique dynamic bonding behavior under extreme loading. This anomalous effect reveals new physical insights into the thermal properties of LB-2D materials and may provide some guidelines for designing heat management and energy conversion devices based on such materials.

Thermal conductivity of two-dimensional BC3: a comparative study with two-dimensional C3N

2019 ◽  
Vol 21 (24) ◽  
pp. 12977-12985 ◽  
Author(s):  
Jieren Song ◽  
Zhonghai Xu ◽  
Xiaodong He ◽  
Yujiao Bai ◽  
Linlin Miao ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Comparative Study ◽  
Molecular Dynamics Simulations ◽  
Environmental Temperature ◽  
Single Layer ◽  
Two Dimensional ◽  
Vacancy Defects ◽  
Dynamics Simulations ◽  
External Strain

The thermal conductivities of single-layer BC3 (SLBC) sheets and their responses to environmental temperature, vacancy defects and external strain have been studied and compared with those of single-layer C3N (SLCN) sheets by molecular dynamics simulations.

scholarly journals Ultra-low Thermal Conductivity in Si/Ge Hierarchical Superlattice Nanowire

2015 ◽  
Vol 5 (1) ◽  
Author(s):  
Xin Mu ◽  
Lili Wang ◽  
Xueming Yang ◽  
Pu Zhang ◽  
Albert C. To ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Silicon Germanium ◽  
Phonon Scattering ◽  
Low Thermal Conductivity ◽  
Structural Hierarchy ◽  
Si Nanowire ◽  
Hierarchical Structuring ◽  
Simulation Results ◽  
Dynamics Simulations

Abstract Due to interfacial phonon scattering and nanoscale size effect, silicon/germanium (Si/Ge) superlattice nanowire (SNW) can have very low thermal conductivity, which is very attractive for thermoelectrics. In this paper, we demonstrate using molecular dynamics simulations that the already low thermal conductivity of Si/Ge SNW can be further reduced by introducing hierarchical structure to form Si/Ge hierarchical superlattice nanowire (H-SNW). The structural hierarchy introduces defects to disrupt the periodicity of regular SNW and scatters coherent phonons, which are the key contributors to thermal transport in regular SNW. Our simulation results show that periodically arranged defects in Si/Ge H-SNW lead to a ~38% reduction of the already low thermal conductivity of regular Si/Ge SNW. By randomizing the arrangement of defects and imposing additional surface complexities to enhance phonon scattering, further reduction in thermal conductivity can be achieved. Compared to pure Si nanowire, the thermal conductivity reduction of Si/Ge H-SNW can be as large as ~95%. It is concluded that the hierarchical structuring is an effective way of reducing thermal conductivity significantly in SNW, which can be a promising path for improving the efficiency of Si/Ge-based SNW thermoelectrics.

An Exact Solution to Steady Heat Conduction in a Two-Dimensional Annulus on a One-Dimensional Fin: Application to Frosted Heat Exchangers With Round Tubes

2005 ◽  
Vol 128 (4) ◽  
pp. 397-404 ◽  
Author(s):  
A. D. Sommers ◽  
A. M. Jacobi
Keyword(s):  
Thermal Conductivity ◽  
Analytical Solution ◽  
High Thermal Conductivity ◽  
Two Dimensional ◽  
One Dimensional ◽  
Low Thermal Conductivity ◽  
Fin Efficiency ◽  
Coated Metal ◽  
The One ◽  
Term Approximation

The fin efficiency of a high-thermal-conductivity substrate coated with a low-thermal-conductivity layer is considered, and an analytical solution is presented and compared to alternative approaches for calculating fin efficiency. This model is appropriate for frost formation on a round-tube-and-fin metallic heat exchanger, and the problem can be cast as conduction in a composite two-dimensional circular cylinder on a one-dimensional radial fin. The analytical solution gives rise to an eigenvalue problem with an unusual orthogonality condition. A one-term approximation to this new analytical solution provides fin efficiency calculations of engineering accuracy for a range of conditions, including most frosted-coated metal fins. The series solution and the one-term approximation are of sufficient generality to be useful for other cases of a low-thermal-conductivity coating on a high-thermal-conductivity substrate.

scholarly journals Thermal conductivity decomposition in two-dimensional materials: Application to graphene

2017 ◽  
Vol 95 (14) ◽  
Author(s):  
Zheyong Fan ◽  
Luiz Felipe C. Pereira ◽  
Petri Hirvonen ◽  
Mikko M. Ervasti ◽  
Ken R. Elder ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Two Dimensional ◽  
Two Dimensional Materials
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