Strain Engineering of Thermal Conductivity of Two-Dimensional MoS2 and h-BN

MRS Advances ◽  
2016 ◽  
Vol 1 (32) ◽  
pp. 2297-2302 ◽  
Author(s):  
Xiaonan Wang ◽  
Alireza Tabarraei
Keyword(s):  
Thermal Conductivity ◽  
Tensile Strain ◽  
Phonon Dispersion ◽  
Hexagonal Boron Nitride ◽  
Three Dimensional ◽  
Strain Engineering ◽  
Normal Strain ◽  
Dynamics Modeling ◽  
Molecular Dynamics Modeling ◽  
The Impact

ABSTRACTWe have used reverse nonequlibrium molecular dynamics modeling to study the impact of uniaxial stretching on the thermal conductivity of monolayer molybdenum disulfide (MoS2) and hexagonal boron nitride (h-BN). Our results predict an anomalous response of the thermal conductivity of these materials to normal strain. Thermal conductivity of h-BN increases under a tensile strain whereas thermal conductivity of MoS2 remains fairly constant. These are in striking contrast to the impact of tensile strain on the thermal conductivity of three dimensional materials whose thermal conductivity decreases under tensile strain. We investigate the mechanism responsible for this unexpected behavior by studying the impact of tensile strain on the phonon dispersion curves and group velocities of these materials.

Molecular Dynamics Modeling of Heat Transport in Metals and Semiconductors

2010 ◽  
Author(s):  
Sreekant Narumanchi ◽  
Kwiseon Kim
Keyword(s):  
Experimental Data ◽  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Thermal Transport ◽  
Hybrid Electric Vehicle ◽  
Heat Dissipation ◽  
Phonon Dispersion ◽  
Interfacial Resistance ◽  
Dynamics Modeling ◽  
Molecular Dynamics Modeling

Interfacial thermal transport is of great importance in a number of practical applications where interfacial resistance between layers is frequently a major bottleneck to effective heat dissipation. For example, efficient heat transfer at silicon/aluminum and silicon/copper interfaces is very critical in power electronics packages used in hybrid electric vehicle applications. It is therefore important to understand the factors that govern and impact thermal transport at semiconductor/metal interfaces. Hence, in this study, we use classical molecular dynamics modeling to understand and study thermal transport in silicon and aluminum, and some preliminary modeling to study thermal transport at the interface between silicon and aluminum. A good match is shown between our modeling results for thermal conductivity in silicon and aluminum and the experimental data. The modeling results from this study also match well with relevant numerical studies in the literature for thermal conductivity. In addition, preliminary modeling results indicate that the interfacial thermal conductance for a perfect silicon/aluminum interface is of the same order as experimental data in the literature as well as diffuse mismatch model results accounting for realistic phonon dispersion curves.

scholarly journals Numerical simulation of variable thermal conductivity on 3D flow of nanofluid over a stretching sheet

2020 ◽  
Vol 9 (1) ◽  
pp. 233-243 ◽  
Author(s):  
Nainaru Tarakaramu ◽  
P.V. Satya Narayana ◽  
Bhumarapu Venkateswarlu
Keyword(s):  
Heat Transfer ◽  
Thermal Conductivity ◽  
Stretching Sheet ◽  
Three Dimensional ◽  
Variable Thermal Conductivity ◽  
Normal Velocity ◽  
Transfer Coefficients ◽  
Similarity Transformations ◽  
Frictional Coefficients ◽  
The Impact

AbstractThe present investigation deals with the steady three-dimensional flow and heat transfer of nanofluids due to stretching sheet in the presence of magnetic field and heat source. Three types of water based nanoparticles namely, copper (Cu), aluminium oxide (Al2O3), and titanium dioxide (TiO2) are considered in this study. The temperature dependent variable thermal conductivity and thermal radiation has been introduced in the energy equation. Using suitable similarity transformations the dimensional non-linear expressions are converted into dimensionless system and are then solved numerically by Runge-Kutta-Fehlberg scheme along with well-known shooting technique. The impact of various flow parameters on axial and transverse velocities, temperature, surface frictional coefficients and rate of heat transfer coefficients are visualized both in qualitative and quantitative manners in the vicinity of stretching sheet. The results reviled that the temperature and velocity of the fluid rise with increasing values of variable thermal conductivity parameter. Also, the temperature and normal velocity of the fluid in case of Cu-water nanoparticles is more than that of Al2O3- water nanofluid. On the other hand, the axial velocity of the fluid in case of Al2O3- water nanofluid is more than that of TiO2nanoparticles. In addition, the current outcomes are matched with the previously published consequences and initiate to be a good contract as a limiting sense.

scholarly journals Highly Anisotropic Thermal Transport in LiCoO2

2019 ◽  
Author(s):  
Hui Yang ◽  
Jia-Yue Yang ◽  
Christopher Savory ◽  
Jonathan Skelton ◽  
Benjamin Morgan ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Lithium Ion Batteries ◽  
Phonon Dispersion ◽  
Lithium Ion ◽  
Boltzmann Transport ◽  
Heat Management ◽  
Positive Electrodes ◽  
Anharmonic Lattice ◽  
Anharmonic Interactions ◽  
The Impact

<div>LiCoO<sub>2</sub> is the prototype cathode in lithium ion batteries. It adopts a crystal structure with alternating Li<sup>+</sup> and CoO<sub>2</sub><sup>-</sup> layers along the hexagonal <0001> axis. It is well established that ionic and electronic conduction is highly anisotropic; however, little is known regarding heat transport. We analyse the phonon dispersion and lifetimes of LiCoO<sub>2</sub> using anharmonic lattice dynamics based on quantum chemical force constants. Around room temperature, the thermal conductivity in the hexagonal ab plane of the layered cathode is ≈ 6 times higher than that along the c axis based on the phonon Boltzmann transport. The low thermal conductivity (< 10Wm<sup>-1</sup>K<sup>-1</sup>) originates from a combination of short phonon lifetimes associated with anharmonic interactions between the octahedral face-sharing CoO<sub>2</sub><sup>-</sup> networks, as well as grain boundary scattering. The impact on heat management and thermal processes in lithium ion batteries based on layered positive electrodes is discussed.</div>

Molecular dynamics modeling of the thermal conductivity of irradiated SiC as a function of cascade overlap

2007 ◽  
Vol 101 (2) ◽  
pp. 023527 ◽  
Author(s):  
Jean-Paul Crocombette ◽  
Guillaume Dumazer ◽  
Nguyen Quoc Hoang ◽  
Fei Gao ◽  
William J. Weber
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Dynamics Modeling ◽  
Molecular Dynamics Modeling

scholarly journals Highly Anisotropic Thermal Transport in LiCoO2

2019 ◽  
Author(s):  
Hui Yang ◽  
Jia-Yue Yang ◽  
Christopher Savory ◽  
Jonathan Skelton ◽  
Benjamin Morgan ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Lithium Ion Batteries ◽  
Phonon Dispersion ◽  
Lithium Ion ◽  
Boltzmann Transport ◽  
Heat Management ◽  
Positive Electrodes ◽  
Anharmonic Lattice ◽  
Anharmonic Interactions ◽  
The Impact

<div>LiCoO<sub>2</sub> is the prototype cathode in lithium ion batteries. It adopts a crystal structure with alternating Li<sup>+</sup> and CoO<sub>2</sub><sup>-</sup> layers along the hexagonal <0001> axis. It is well established that ionic and electronic conduction is highly anisotropic; however, little is known regarding heat transport. We analyse the phonon dispersion and lifetimes of LiCoO<sub>2</sub> using anharmonic lattice dynamics based on quantum chemical force constants. Around room temperature, the thermal conductivity in the hexagonal ab plane of the layered cathode is ≈ 6 times higher than that along the c axis based on the phonon Boltzmann transport. The low thermal conductivity (< 10Wm<sup>-1</sup>K<sup>-1</sup>) originates from a combination of short phonon lifetimes associated with anharmonic interactions between the octahedral face-sharing CoO<sub>2</sub><sup>-</sup> networks, as well as grain boundary scattering. The impact on heat management and thermal processes in lithium ion batteries based on layered positive electrodes is discussed.</div>

Molecular Dynamics Modeling of Thermal Transport in Damaged Continua

2008 ◽  
Author(s):  
Navin Kumar ◽  
Kishore Pochiraju
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Dynamics Modeling ◽  
Damage State ◽  
Damage Propagation ◽  
Embedded Atom ◽  
Solid Gold ◽  
Change Behavior ◽  
Molecular Dynamics Modeling ◽  
Atomic Interactions

The interaction between the damage state and the thermal conductivity is studied in this paper. The damage propagation and the effective thermal conductivity of the damaged continuum is studied using equilibrium molecular dynamics (EMD) method based on the Green-Kubo relation. A solid gold lattice is considered and the damage is initiated and propagated by stretching two opposite ends while system is maintained at constant volume, constant temperature (NVT) condition. Both Lennard-Jones (LJ) 6–12 and embedded-atom method (EAM) potentials are used to model the inter-atomic interactions. Results are presented illustrating the load-displacement relationship during damage growth and the thermal conductivity change behavior for a selected crack length.

Molecular Dynamics Modeling of Thermal Conductivity of Engineering Fluids and Its Enhancement Due to Nanoparticle Inclusion

2006 ◽  
Author(s):  
C. B. Sobhan ◽  
Nithin Mathew ◽  
Rahul Ratnapal ◽  
N. Sankar
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Metallic Nanoparticles ◽  
Volume Fraction ◽  
Equations Of Motion ◽  
Thermal Conductivity Enhancement ◽  
Interatomic Potentials ◽  
Dynamics Modeling ◽  
Conductivity Enhancement ◽  
Molecular Dynamics Modeling

A theoretical methodology based on molecular dynamics modeling, for the estimation of the enhancement of the thermal conductivity of fluids by the introduction of suspended metallic nanoparticles is proposed here. This involves the process of generating the atomic trajectories of a system of a finite number of particles by direct integration of the classical Newton’s equations of motion, with appropriate interatomic potentials and application of suitable initial and boundary conditions. Algorithms are made for simulating the nanofluid abiding the procedural steps of the Molecular Dynamics method. The method is presented as a means to solve the generic problem of thermal conductivity enhancement of liquids in the presence of nanoparticles, and illustrated using a specific simulation procedure with properties representing water and platinum nanoparticles. The thermal conductivity enhancement in the base fluid due to suspension of nanoparticles, estimated using Molecular dynamics simulations are compared with existing experimental results and those predicted by conventional effective medium theories. Parametric studies are conducted to obtain the variation of thermal conductivity enhancement with the temperature, and the volume fraction of the nanoparticles in the suspension.

Sign in / Sign up

Export Citation Format

Share Document