Size Effect Analysis of Thermal Conductivity in Lithium Nanometer Film

2011 ◽  
Vol 403-408 ◽  
pp. 1113-1118
Author(s):  
Z. H. Wang ◽  
M. J. Ni
Keyword(s):  
Thermal Conductivity ◽  
Size Effect ◽  
Aluminum Industry ◽  
Simulation Method ◽  
Nuclear Industry ◽  
Dynamics Simulation ◽  
Safe Operation ◽  
Effect Analysis ◽  
The Difference ◽  
Non Equilibrium Molecular Dynamics

Lithium is widely used in the pharmaceutical industry, fuel cell, ceramic industry, glass, lubricants, aluminum industry, refrigerant, nuclear industry and photovoltaic industry. The thermal properties of lithium are very important for the design and safe operation. The MEAM potential was applied to calculate thermal conductivity of lithium with emphasis on size effect analysis in the lithium nanometer film using non-equilibrium molecular dynamics simulation method. The results show that the lithium thermal conductivity increases with increasing film thickness. The obvious size effect and anisotropy of thermal conductivity are found in the lithium nanometer film. From the simulation results, the difference of normal and tangential thermal conductivity has been analyzed quantitatively.

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.

Non-Equilibrium Molecular Dynamics Simulation of the Rapid Solidification of Metals

1989 ◽  
Vol 159 ◽  
Author(s):  
Cliff F. Richardson ◽  
Paulette Clancy
Keyword(s):  
Molecular Dynamics ◽  
Picosecond Laser ◽  
Simulation Method ◽  
Dynamics Simulation ◽  
Embedded Atom Method ◽  
Embedded Atom ◽  
Non Equilibrium Molecular Dynamics ◽  
Solid Liquid Interface ◽  
Solid Liquid ◽  
Non Equilibrium

ABSTRACTThe ultra-rapid melting and subsequent resolidification of Embedded Atom Method models of the fcc metals copper and gold are followed using a Non-Equilibrium Molecular Dynamics computer simulation method. Results for the resolidification of an exposed (100) face of copper at room temperature are in good agreement with recent experiments using a picosecond laser. At T = 0.5 Tm, the morphology of the solid/liquid interface is shown to be similar to a Lennard-Jones model. The morphology of the crystal-vapor interface at 92% of Tm shows a significant disordering of the topmost layers. Difficulties with the EAM model for gold are observed. Comparison of the Baskes et al. and Oh and Johnson embedding functions are discussed.

A New Non-Equilibrium Molecular Dynamics Simulation Method for Rapid Solidification

1988 ◽  
Vol 100 ◽  
Author(s):  
Dhanraj K. Chokappa ◽  
Paulette Clancy
Keyword(s):  
Molecular Dynamics ◽  
Thermal Processing ◽  
Laser Annealing ◽  
Simulation Method ◽  
Dynamics Simulation ◽  
Kinetic Properties ◽  
Kinetic Information ◽  
Set Up ◽  
Non Equilibrium Molecular Dynamics ◽  
Non Equilibrium

ABSTRACTA new non-equilibrium Molecular Dynamics (NEMD) computer simulation method has been developed to study ultra-rapid melting and resolidification processes, e.g. laser annealing, ion implantation, etc. An atomic-level description of the material is combined with a new simulation technique to produce thermodynamic, structural and kinetic information as a function of time. Experimentally realistic values of the energy fluence, pulse duration and substrate temperature are used as input to the simulation. Rapid heat transfer simulating the action of the energy input is then set up allowing a complete prediction of the undercooling and associated kinetic properties. As such this new method offers the most realistic simulation model for rapid thermal processing to date.

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.

The Influence of Edge Structure on the Thermal Conductivity of Graphene

2009 ◽  
Author(s):  
Kedong Bi ◽  
Yunfei Chen ◽  
Yujuan Wang ◽  
Minhua Chen
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Simulation Method ◽  
Effect Of Temperature ◽  
Edge Structure ◽  
Similar Length ◽  
Simulated Sample ◽  
Simulation Results ◽  
Non Equilibrium Molecular Dynamics ◽  
Armchair Graphene

Non-equilibrium molecular dynamics (NEMD) simulation method is used to investigate the in-plane thermal conductivity of graphene with different structures. The simulation results demonstrate that, as the length of simulated region increasing, the in-plane thermal conductivity of graphene will become larger. Through investigating the influence of width and edge structure on the in-plane thermal conductivity of graphene, it is also found that the thermal conductivity of wider simulated sample is higher than that of the narrower, and with similar length, the in-plane thermal conductivity of armchair graphene is a little higher than that of zigzag one. The effect of temperature on the thermal conductivity of graphene is also studied in this work.

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