Crystalline-Amorphous Interface: Molecular Dynamics Simulation of Thermal Conductivity

2001 ◽  
Vol 703 ◽  
Author(s):  
Sebastian von Alfthan ◽  
Antti Kuronen ◽  
Kimmo Kaski
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Monte Carlo Simulation ◽  
Heat Conduction ◽  
Room Temperature ◽  
Simulation Method ◽  
Dynamics Simulation ◽  
Monte Carlo Simulation Method ◽  
Silicon System ◽  
Dynamics Simulations

ABSTRACTEffect of a crystalline-amorphous interface on heat conduction has been studied using atom-istic simulations of a silicon system. System with amorphous silicon was created using the bond-switching Monte Carlo simulation method and heat conduction near room temperature was studied by molecular dynamics simulations of this system.

Molecular Dynamics Simulations of Low Energy Displacement Cascades in Silicon.

1988 ◽  
Vol 128 ◽  
Author(s):  
A. M. Mazzone
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Silicon Crystal ◽  
Simulation Method ◽  
Low Energy ◽  
Dynamics Simulation ◽  
Monte Carlo Simulation Method ◽  
Displacement Cascades ◽  
Dynamics Simulations

ABSTRACTDisplacement cascades formed in a silicon crystal by As+ and Si+ ions with energy in the range 50–500 eV are constructed with a molecular dynamics and a Monte Carlo simulation method. Conspicuous spike effects are observed with the molecular dynamics simulation.

scholarly journals Molecular Dynamics Simulations on Influence of Defect on Thermal Conductivity of Silicon Nanowires

2021 ◽  
Vol 9 ◽  
Author(s):  
Hao Li ◽  
Qiancheng Rui ◽  
Xiwen Wang ◽  
Wei Yu
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Silicon Nanowires ◽  
Surface Defects ◽  
Low Frequency ◽  
Simulation Method ◽  
Dynamics Simulation ◽  
Non Equilibrium Molecular Dynamics ◽  
Dynamics Simulations ◽  
The Impact

A non-equilibrium molecular dynamics simulation method is conducted to study the thermal conductivity (TC) of silicon nanowires (SiNWs) with different types of defects. The impacts of defect position, porosity, temperature, and length on the TC of SiNWs are analyzed. The numerical results indicate that SiNWs with surface defects have higher TC than SiNWs with inner defects, the TC of SiNWs gradually decreases with the increase of porosity and temperature, and the impact of temperature on the TC of SiNWs with defects is weaker than the impact on the TC of SiNWs with no defects. The TC of SiNWs increases as their length increases. SiNWs with no defects have the highest corresponding frequency of low-frequency peaks of phonon density of states; however, when SiNWs have inner defects, the lowest frequency is observed. Under the same porosity, the average phonon participation of SiNWs with surface defects is higher than that of SiNWs with inner defects.

Molecular Dynamics Simulation of the Thermal Conductivity of Silicon-Germanene Nanoribbon (SiGeNR): A Comparison with Silicene Nanoribbon (SiNR) and Germanene Nanoribbon (GeNR)

2015 ◽  
Vol 1105 ◽  
pp. 285-289 ◽  
Author(s):  
Jessa Mae P. Tagalog ◽  
Cachey Girly Alipala ◽  
Giovanni J. Paylaga ◽  
Naomi T. Paylaga ◽  
Rolando V. Bantaculo
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Silicon Germanium ◽  
Large Scale ◽  
Room Temperature ◽  
Single Layer ◽  
Dynamics Simulation ◽  
Two Dimensional ◽  
Silicon And Germanium ◽  
Dynamics Simulations

This study examines the nature of thermal transport properties of single layer two-dimensional honeycomb structures of silicon-germanene nanoribbon (SiGeNR), silicene nanoribbon (SiNR) and germanene nanoribbon (GeNR) which have not yet been characterized experimentally. SiGeNR, SiNR and GeNR are the allotropes of silicon-germanium, silicon and germanium, respectively, withsp2hybridization. The thermal conductivity of the materials has been investigated using Tersoff potential through LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) by performing the molecular-dynamics simulations. The temperature is varied (50 K, 77 K, 150 K, 300 K, 500 K, 700 K, 1000 K, and 1200 K) with fixed nanoribbon dimension of 50 nm × 10 nm. The length is also varied (10 nm, 20 nm, 30 nm, 40 nm, and 50 nm) while the temperature is fixed at room temperature and the width is also fixed at 10 nm. The obtained results showed that the thermal conductivity of SiGeNR at room temperature is approximately 10 times higher than GeNR and approximately 6 times higher compared to SiNR. The thermal conductivity increases as the temperature is increased from 50 K – 300 K, and as the temperature is further increased, the thermal conductivity decreases with temperature. Moreover, the thermal conductivity in SiGeNR, SiNR, and GeNR increases as the length is being increased. Predicting new features of SiGeNR, SiNR and GeNR open new possibilities for nanoelectronic device applications of group IV two-dimensional materials.

Molecular Dynamics Simulations of Heat Conduction in Nano-Structured Silicon

2007 ◽  
Author(s):  
Koji Miyazaki ◽  
Yoshizumi Iida ◽  
Daisuke Nagai ◽  
Hiroshi Tsukamoto
Keyword(s):  
Thin Film ◽  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Heat Conduction ◽  
Molecular Dynamics Simulations ◽  
Atomic Scale ◽  
Dynamics Simulation ◽  
Phonon Modes ◽  
Dynamics Simulations ◽  
Si Thin Film

We carried out molecular dynamics simulations (MD) of heat conduction in Si thin film and Si films with a nano-hole to represent the nano-structure, in order to investigate the mechanism of the thermal conductivity reduction of nano-structured materials. The Stillinger-Weber potential is used in this study. Different temperatures are applied at the both sides of boundaries of the calculation domain in the z-direction, and periodic boundary conditions are applied in the x and y directions. The calculated temperature profile of a Si thin film of 10.86nm thickness is compared to that calculated by using the phonon Boltzmann transport equation (BTE). These agreed reasonably well with each other, and the phonon mean free path of Si is estimated to be several tens of nanometers. Molecular dynamics simulation of Si at the uniform temperature of 800K is also carried out. Phonon dispersion curves are calculated by using the time-space 2D Fourier transform. The phonon modes at high frequency are not present in nano-structures of Si. We discuss the mechanism of the reduction of the thermal conductivity of nano-structured material on the atomic scale.

Molecular Dynamics Simulations of Heat Conduction in Thin Film With Nano-Holes

2008 ◽  
Author(s):  
Koji Miyazaki ◽  
Daisuke Nagai ◽  
Hiroshi Tsukamoto
Keyword(s):  
Thin Film ◽  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Heat Conduction ◽  
Molecular Dynamics Simulations ◽  
Atomic Scale ◽  
Dynamics Simulation ◽  
Phonon Modes ◽  
Dynamics Simulations ◽  
Si Thin Film

We carried out molecular dynamics simulations (MD) of heat conduction in Si thin film and Si films with a nano-hole to represent the nano-structure, in order to investigate the mechanism of the thermal conductivity reduction of nano-structured materials. The Stillinger-Weber potential is used in this study. Different temperatures are applied at the both sides of boundaries of the calculation domain in the z-direction, and periodic boundary conditions are applied in the x and y directions. The calculated temperature profile of a Si thin film of 10.86nm thickness is compared to that calculated by using the phonon Boltzmann transport equation (BTE). These agreed reasonably well with each other, and the phonon mean free path of Si is estimated to be several tens of nanometers. Molecular dynamics simulation of Si at the uniform temperature of 800K is also carried out. Phonon dispersion curves are calculated by using the time-space 2D Fourier transform. The phonon modes at high frequency are not present in nano-structures of Si. We discuss the mechanism of the reduction of the thermal conductivity of nano-structured material on the atomic scale.

Mesoscopic Models of Sintering of Metallic Clusters. A Study by Molecular Dynamics Simulations

1999 ◽  
Vol 570 ◽  
Author(s):  
A.M. Mazzone
Keyword(s):  
Molecular Dynamics ◽  
Film Growth ◽  
Simulation Method ◽  
Melting Behavior ◽  
Dynamics Simulation ◽  
Metallic Clusters ◽  
Macroscopic Models ◽  
Mesoscopic Models ◽  
Dynamics Simulations ◽  
Low Dimensional

ABSTRACTMotivated by the ulbiquitous role of clusters in film growth, we study coalescence of metallic clusters (Ag.Cu.Pb). of size from 50 to 300, with an isothermal molecular dynamics simulation method using classical forces. A comparison is made between the melting behavior of the isolated clusters, onl one side. and classical theories of sintering, on the other side. An evident failure of the macroscopic models appears from this comparison and this casts considerable doubts on the adequacy of continuum models for low dimensional systems.

An Investigation on Thermal Conductivity of Fluid in a Nanochannel by Nonequilibrium Molecular Dynamics Simulations

2020 ◽  
Vol 142 (3) ◽  
Author(s):  
Mohammad Bagheri Motlagh ◽  
Mohammad Kalteh
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Poiseuille Flow ◽  
Driving Force ◽  
Dynamics Simulation ◽  
Nonequilibrium Molecular Dynamics ◽  
Wall Roughness ◽  
Dynamics Simulations ◽  
Effect Of Copper

Abstract In this paper, molecular dynamics simulation is used to investigate the effect of copper and argon nanochannels size on the thermal conductivity of argon. Thermal conductivity is calculated by nonequilibrium molecular dynamics (NEMD) simulation. Simulations are performed for different distances between the walls. Results for both copper and argon walls are investigated individually. Results show that the existence of argon walls has little effect on the thermal conductivity. However, the amount of it for the argon confined between the copper walls is affected by the distance between the two walls. In the same way, the effect of wall roughness on the thermal conductivity is investigated, which shows that roughness is effective only for low distances between the walls. Also, the thermal conductivity of argon under Poiseuille flow in a nanochannel is studied. The results indicate that by increasing the driving force, the thermal conductivity increases and the increase ratio is higher for larger forces.

Molecular Dynamics Simulations of Nanocomposite Diamond-Like Carbon

2005 ◽  
Author(s):  
G. T. Gao ◽  
J. D. Schall ◽  
K. Van Workum ◽  
P. T. Mikulski ◽  
J. A. Harrison
Keyword(s):  
Molecular Dynamics ◽  
Elastic Constants ◽  
Simulation Method ◽  
Dynamics Simulation ◽  
Diamond Structure ◽  
The Core ◽  
Constant Tension ◽  
Simulation Results ◽  
Dynamics Simulations ◽  
Carbon Network

A constant tension and constant temperature molecular dynamics simulation method was used in the calculations of the elastic constants of the nanocomposite systems. The nanocomposite systems contain a core of sp3 diamond structure surrounded by an amorphous carbon network. The simulation results show that the elastic properties of nanocomposites of diamond-like carbons are closely related to the size of the sp3 diamond core; the bigger the core, the larger the elastic constants, and the system becomes more anisotropic.

Molecular Dynamics Simulations of Hot Electrons and Lattice Relaxation in Realistic Cascade Volumes

1992 ◽  
Vol 278 ◽  
Author(s):  
A.M. Mazzone
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Classical Mechanics ◽  
Lattice Relaxation ◽  
Simulation Method ◽  
High Energy ◽  
Hot Electrons ◽  
Dynamics Simulation ◽  
Dynamics Simulations

AbstractThis work presents a molecular dynamics simulation method designed to describe the processes of electron and lattice relaxation taking place in typical cascade volumes formed by high-energy implants. The simulation method is based on classical mechanics and includes the motions of electrons and nuclei. The results are in agreement with experiments.

Thermal Conductivity of Graphene on Nanostructure Size from Nonequilibrium Molecular Dynamics Simulations

2020 ◽  
Vol 17 (4) ◽  
pp. 1566-1570
Author(s):  
Xianqi Wei ◽  
Zelin Li ◽  
Junchen Lu ◽  
Shunlong Xu ◽  
Yuancheng Zhu ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Thermal Management ◽  
Strong Dependence ◽  
Thermal Conductance ◽  
Mean Free Path ◽  
Dynamics Simulation ◽  
Nonequilibrium Molecular Dynamics ◽  
Edge Type ◽  
Dynamics Simulations

Thermal transport of graphene occupies a unique place in thermal management of electronic devices, especially for nanosize devices with high-density integration and high dissipated power. The structure of graphene on nanometer scale changes its thermal conductance. Here, the thermal characters of graphene have been researched by nonequilibrium molecular dynamics simulation (NEMDS) at room temperature. Special attention is focused on the edge type (zigzag or armchair) and nanostructure size dependence of conductivity for heat. The consequences suggest that the thermal conductivity of zigzag edge has been higher than that of armchair, which is because of the higher phonon group velocities. Furthermore, thermal conductivity shows a rising tendency, when the model is calculated from length of 21.84 nm to 43.78 nm. The result indicates that the thermal property performs a strong dependence on nanostructure size which is less than phonon mean free path (775 nm). Our research highlights the significance of structure attribute relationships together with providing useful guideline in calculations for nanosize devices thermal management.

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