scholarly journals Thermal transport properties in GaAs (110)/GaAs (100) and GaAs/InAs interfaces by Reverse Non-equilibrium Molecular Dynamics

2019 ◽  
Vol 23 (10) ◽  
pp. 1901-1906
Author(s):  
O.N. Nenuwe ◽  
O.E. Agbalagba
Keyword(s):  
Molecular Dynamics ◽  
Thermal Resistance ◽  
Thermal Management ◽  
Electronic Device ◽  
New Materials ◽  
Thermal Interface ◽  
Dynamic Studies ◽  
Thermal Interface Resistance ◽  
Non Equilibrium Molecular Dynamics ◽  
Non Equilibrium

It is well known that the physics of thermal management is quite challenging as electronic device sizes are miniaturized and new materials are developed. This study calculates the thermal interface conductance (TIC), thermal interface resistance (TIR) and thermal grain conductivity across GaAs(110)/GaAs(100) and GaAs/InAs interfaces using the reverse non-equilibrium molecular dynamics (RNEMD) technique. Data obtained showed that, at GaAs(110)/GaAs(100) the TIC increased from 0.912 x 10-9 (W/K) to 1.433 x 10-9 (W/K), the TIR decreased from 1.096 x 109 (K/W) to 0.697 x 109 (K/W) between 300 K and 1000 K, and the thermal grain conductivity increased from 7.47 (W/mK) to 15.52 (W/mK) and 7.48 (W/mK) to 80.71 (W/mK) between 15 Å and 55 Å at 300 K. At GaAs/InAs interface the TIC increased from 7.228 x -10 (W/K) to 14.498 x 10-10 (W/K) and the TIR decreased from 0.138 x 1010 (K/W) to 0.068 x 1010 (K/W) between 300 K and 700 K, respectively. It was observed that, as temperature is increased the TIC and TIR for both materials change significantly. This trend is consistent with previous molecular dynamic studies of interface materials.Keywords: Interface conductance, thermal resistance, grain conductivity, temperature.

Thermal conductivity and interfacial Thermal Resistance Behavior for the Polyaniline (C3N)– boron carbide (BC3) Heterostructure

2021 ◽  
Author(s):  
Arian Mayelifartash ◽  
Mohammad Ali Abdol ◽  
Sadegh Sadeghzadeh
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Thermal Resistance ◽  
Boron Carbide ◽  
Molecular Dynamics Simulations ◽  
Thermal Conductance ◽  
Interfacial Thermal Resistance ◽  
Non Equilibrium Molecular Dynamics ◽  
Dynamics Simulations ◽  
Non Equilibrium

In this paper, by employing non-equilibrium molecular dynamics simulations (NEMD), the thermal conductance of hybrid formed by polyaniline (C3N) and boron carbide (BC3) in both armchair and zigzag configurations has...

scholarly journals Manipulating thermal resistance at the solid–fluid interface through monolayer deposition

RSC Advances ◽  
2019 ◽  
Vol 9 (9) ◽  
pp. 4948-4956 ◽  
Author(s):  
Mohammad Rashedul Hasan ◽  
Truong Quoc Vo ◽  
BoHung Kim
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Thermal Resistance ◽  
Solid Substrate ◽  
Dynamics Simulation ◽  
Fluid Interface ◽  
Kapitza Length ◽  
Non Equilibrium Molecular Dynamics ◽  
Non Equilibrium

At the interface between monolayer coated solid substrate and fluid, the effect of interfacial mismatch on Kapitza length due to the monolayer particles has been extensively analyzed through a series of non-equilibrium molecular dynamics simulation.

scholarly journals The Vacancy Effect on Thermal Interface Resistance between Aluminum and Silicon by Molecular Dynamics

2015 ◽  
Vol 1753 ◽  
Author(s):  
Yingying Zhang ◽  
Xin Qian ◽  
Zhan Peng ◽  
Nuo Yang
Keyword(s):  
Molecular Dynamics ◽  
Phonon Coupling ◽  
Thermoelectric Devices ◽  
Thermal Interface ◽  
Interface Resistance ◽  
The Past ◽  
Thermal Interface Resistance ◽  
Electron Phonon Coupling ◽  
Type Size ◽  
Non Equilibrium Molecular Dynamics

ABSTRACTThermal transport across interfaces is an important issue for microelectronics, photonics, and thermoelectric devices and has been studied both experimentally and theoretically in the past. In this paper, thermal interface resistance (1/G) between aluminum and silicon with nanoscale vacancies was calculated using non-equilibrium molecular dynamics (NEMD). Both phonon-phonon coupling and electron-phonon coupling are considered in calculations. The results showed that thermal interface resistance increased largely due to vacancies. The effect of both the size and the type of vacancies is studied and compared. And an obvious difference is found for structures with different type/size vacancies.

A Theoretical Study of the Temperature Gradient Effect on the Soret Coefficient in n-Pentane/n-Decane Mixtures Using Non-Equilibrium Molecular Dynamics

2020 ◽  
Vol 45 (4) ◽  
pp. 319-332
Author(s):  
Xiaoyu Chen ◽  
Ruquan Liang ◽  
Yong Wang ◽  
Ziqi Xia ◽  
Lichun Wu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Temperature Gradient ◽  
Thermal Gradient ◽  
Linear Response ◽  
Theoretical Study ◽  
Soret Coefficient ◽  
Thermal Gradients ◽  
Gradient Effect ◽  
Non Equilibrium Molecular Dynamics ◽  
Non Equilibrium

AbstractThe effect of the temperature gradient on the Soret coefficient in n-pentane/n-decane (n-C5/n-C10) mixtures was investigated using non-equilibrium molecular dynamics (NEMD) with the heat exchange (eHEX) algorithm. n-Pentane/n-decane mixtures with three different compositions (0.25, 0.5, and 0.75 mole fractions, respectively) and the TraPPE-UA force field were used in computing the Soret coefficient ({S_{T}}) at 300 K and 1 atm. Added/removed heat quantities (ΔQ) of 0.002, 0.004, 0.006, 0.008, and 0.01 kcal/mol were employed in eHEX processes in order to study the effect of different thermal gradients on the Soret coefficient. Moreover, a phenomenological description was applied to discuss the mechanism of this effect. Present results show that the Soret coefficient values firstly fluctuate violently and then become increasingly stable with increasing ΔQ (especially in the mixture with a mole fraction of 0.75), which means that ΔQ has a smaller effect on the Soret coefficient when the temperature gradient is higher than a certain thermal gradient. Thus, a high temperature gradient is recommended for calculating the Soret coefficient under the conditions that a linear response and constant phase are ensured in the system. In addition, the simulated Soret coefficient obtained at the highest ΔQ within three different compositions is in great agreement with experimental data.

Characterization of a Liquid-Metal Micro Droplets Thermal Interface Material

2010 ◽  
Author(s):  
Amer M. Hamdan ◽  
Aric R. McLanahan ◽  
Robert F. Richards ◽  
Cecilia D. Richards
Keyword(s):  
Liquid Metal ◽  
Thermal Resistance ◽  
Contact Resistance ◽  
Applied Load ◽  
Thermal Interface Material ◽  
Thermal Interface ◽  
Interface Resistance ◽  
Thermal Interface Resistance ◽  
Droplet Array

This work presents the characterization of a thermal interface material consisting of an array of mercury micro droplets deposited on a silicon die. Three arrays were tested, a 40 × 40 array (1600 grid) and two 20 × 20 arrays (400 grid). All arrays were assembled on a 4 × 4 mm2 silicon die. An experimental facility which measures the thermal resistance across the mercury array under steady state conditions is described. The thermal interface resistance of the arrays was characterized as a function of the applied load. A thermal interface resistance as low as 0.253 mm2 K W−1 was measured. A model to predict the thermal resistance of a liquid-metal micro droplet array was developed and compared to the experimental results. The model predicts the deformation of the droplet array under an applied load and then the geometry of the deformed droplets is used to predict the thermal resistance of the array. The contact resistance of the mercury arrays was estimated based on the experimental and model data. An average contact resistance was estimated to be 0.14 mm2 K W−1.

scholarly journals NON-EQUILIBRIUM MOLECULAR DYNAMICS USED TO OBTAIN SORET COEFFICIENTS OF BINARY HYDROCARBON MIXTURES

2015 ◽  
Vol 32 (3) ◽  
pp. 683-698 ◽  
Author(s):  
F. A. Furtado ◽  
◽  
A. J. Silveira ◽  
C. R. A. Abreu ◽  
F. W. Tavares ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Hydrocarbon Mixtures ◽  
Non Equilibrium Molecular Dynamics ◽  
Non Equilibrium
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