Thermal conductivity of vitreous silica from molecular dynamics simulations: The effects of force field, heat flux and system size

2017 ◽  
Vol 146 (5) ◽  
pp. 054504 ◽  
Author(s):  
Ye Tian ◽  
Jincheng Du ◽  
Wei Han ◽  
Xiaotao Zu ◽  
Xiaodong Yuan ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Heat Flux ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
System Size ◽  
Vitreous Silica ◽  
Dynamics Simulations

scholarly journals Thermal Properties of Yttrium Aluminum Garnett From Molecular Dynamics Simulations

2011 ◽  
Author(s):  
Majid S. al-Dosari ◽  
D. G. Walker
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Thermal Expansion ◽  
Thermal Properties ◽  
Specific Heat ◽  
Molecular Dynamics Simulations ◽  
Yttrium Aluminum Garnet ◽  
System Size ◽  
Yttrium Aluminum ◽  
Dynamics Simulations

Yttrium Aluminum Garnet (YAG, Y3Al5O12) and its varieties have applications in thermographic phosphors, lasing mediums, and thermal barriers. In this work, thermal properties of crystalline YAG where aluminum atoms are substituted with gallium atoms (Y3(Al1−xGax)5O12) are explored with molecular dynamics simulations. For YAG at 300K, the simulations gave values close to experimental values for constant-pressure specific heat, thermal expansion, and bulk thermal conductivity. For various values of x, the simulations predicted no change in thermal expansion, an increase in specific heat, and a decrease in thermal conductivity for x = 50%. Furthermore, the simulations predicted a decrease in thermal conductivity with decreasing system size.

scholarly journals First-Principles-Based Interatomic Potential for SI and Its Thermal Conductivity

2011 ◽  
Author(s):  
Keivan Esfarjani ◽  
Gang Chen ◽  
Asegun Henry
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Thermal Properties ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
Density Functional ◽  
Interatomic Potential ◽  
Force Constants ◽  
Dynamics Simulations

Based on first-principles density-functional calculations, we have developed and tested a force-field for silicon, which can be used for molecular dynamics simulations and the calculation of its thermal properties. This force field uses the exact Taylor expansion of the total energy about the equilibrium positions up to 4th order. In this sense, it becomes systematically exact for small enough displacements, and can reproduce the thermodynamic properties of Si with high fidelity. Having the harmonic force constants, one can easily calculate the phonon spectrum of this system. The cubic force constants, on the other hand, will allow us to compute phonon lifetimes and scattering rates. Results on equilibrium Green-Kubo molecular dynamics simulations of thermal conductivity as well as an alternative calculation of the latter based on the relaxation-time approximation will be reported. The accuracy and ease of computation of the lattice thermal conductivity using these methods will be compared. This approach paves the way for the construction of accurate bulk interatomic potentials database, from which lattice dynamics and thermal properties can be calculated and used in larger scale simulation methods such as Monte Carlo.

Molecular Dynamics Simulations of Relaxation and Heat Conduction in One-Dimensional FPU β Lattice

2009 ◽  
Author(s):  
Quan-Wen Hou ◽  
Bing-Yang Cao ◽  
Zeng-Yuan Guo
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Heat Flux ◽  
Heat Conduction ◽  
Relaxation Rate ◽  
Molecular Dynamics Simulations ◽  
One Dimensional ◽  
Non Equilibrium Molecular Dynamics ◽  
Dynamics Simulations ◽  
Non Equilibrium

The phonon relaxation and heat conduction of the Femi-Pasta-Ulam β lattice are studied via molecular dynamics simulations. The phonon relaxation rate is calculated from the energy autocorrelation function for different modes at various temperatures through equilibrium molecular dynamics simulations. The relaxation rate as a function of wave vector k is estimated to be proportional to k1.688, which leads to a N0.41 divergence of the thermal conductivity in the framework of Green-Kubo relation. This result is in agreement with that obtained by non-equilibrium molecular dynamics simulations which estimate the length dependence exponent of thermal conductivity as 0.415. Our results confirm the N2/5 divergence in one-dimensional FPU β lattice. The effect of the heat flux on the thermal conductivity is also studied by imposing large temperature differences on the two ends of the lattice in non-equilibrium molecular dynamics simulations. The results indicate that the thermal conductivity is insensitive to the heat flux under our simulation conditions, and the linear response theory is widely applicable.

scholarly journals Effect of vacancy concentration on the lattice thermal conductivity of CH3NH3PbI3: a molecular dynamics study

RSC Advances ◽  
2021 ◽  
Vol 11 (54) ◽  
pp. 34015-34023
Author(s):  
Song-Nam Hong ◽  
Chol-Jun Yu ◽  
Un-Gi Jong ◽  
Song-Hyok Choe ◽  
Yun-Hyok Kye
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
Lattice Thermal Conductivity ◽  
Vacancy Concentration ◽  
Dynamics Simulations

Molecular dynamics simulations with the MYP force field were performed to determine the thermal conductivity of perfect and defective bulk MAPbI3. Thermal conductivity was found to decrease overall as the vacancy concentration increased.

scholarly journals Ballistic Heat Transport in Nanocomposite: The Role of the Shape and Interconnection of Nanoinclusions

Nanomaterials ◽  
2021 ◽  
Vol 11 (8) ◽  
pp. 1982
Author(s):  
Paul Desmarchelier ◽  
Alice Carré ◽  
Konstantinos Termentzidis ◽  
Anne Tanguy
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Free Path ◽  
Mean Free Path ◽  
Strong Increase ◽  
Moderate Increase ◽  
Energy Propagation ◽  
The Mean ◽  
Dynamics Simulations

In this article, the effect on the vibrational and thermal properties of gradually interconnected nanoinclusions embedded in an amorphous silicon matrix is studied using molecular dynamics simulations. The nanoinclusion arrangement ranges from an aligned sphere array to an interconnected mesh of nanowires. Wave-packet simulations scanning different polarizations and frequencies reveal that the interconnection of the nanoinclusions at constant volume fraction induces a strong increase of the mean free path of high frequency phonons, but does not affect the energy diffusivity. The mean free path and energy diffusivity are then used to estimate the thermal conductivity, showing an enhancement of the effective thermal conductivity due to the existence of crystalline structural interconnections. This enhancement is dominated by the ballistic transport of phonons. Equilibrium molecular dynamics simulations confirm the tendency, although less markedly. This leads to the observation that coherent energy propagation with a moderate increase of the thermal conductivity is possible. These findings could be useful for energy harvesting applications, thermal management or for mechanical information processing.

A Molecular Dynamics Study of Thermal Conductivity in Nanocomposites via the Phonon Wave Packet Method

2009 ◽  
Author(s):  
Zhiting Tian ◽  
Sang Kim ◽  
Ying Sun ◽  
Bruce White
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Wave Packet ◽  
Molecular Dynamics Simulations ◽  
Phonon Scattering ◽  
Flow Direction ◽  
Normal Incidence ◽  
Material Interfaces ◽  
Non Equilibrium Molecular Dynamics ◽  
Dynamics Simulations

The phonon wave packet technique is used in conjunction with the molecular dynamics simulations to directly observe phonon scattering at material interfaces. The phonon transmission coefficient of nanocomposites is examined as a function of the defect size, thin film thickness, orientation of interface to the heat flow direction. To generalize the results based on phonons in a narrow frequency range and at normal incidence, the effective thermal conductivity of the same nanocomposite structure is calculated using non-equilibrium molecular dynamics simulations for model nanocomposites formed by two mass-mismatched Ar-like solids and heterogeneous Si-SiCO2 systems. The results are compared with the modified effective medium formulation for nanocomposites.

scholarly journals New CHARMM force field parameters for dehydrated amino acid residues, the key to lantibiotic molecular dynamics simulations

RSC Advances ◽  
2014 ◽  
Vol 4 (89) ◽  
pp. 48621-48631 ◽  
Author(s):  
Eleanor R. Turpin ◽  
Sam Mulholland ◽  
Andrew M. Teale ◽  
Boyan B. Bonev ◽  
Jonathan D. Hirst
Keyword(s):  
Molecular Dynamics ◽  
Amino Acid ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
Amino Acid Residues ◽  
Charmm Force Field ◽  
Force Field Parameters ◽  
Dynamics Simulations
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