Thermal Properties of Impurity-Doped Clusters:  Orbital-Free Molecular Dynamics Simulations of the Meltinglike Transition in Li1Na54and Cs1Na54

2004 ◽  
Vol 108 (31) ◽  
pp. 11722-11731 ◽  
Author(s):  
Andrés Aguado ◽  
Luis E. González ◽  
José M. López
Keyword(s):  
Molecular Dynamics ◽  
Thermal Properties ◽  
Molecular Dynamics Simulations ◽  
Impurity Doped ◽  
Doped Clusters ◽  
Orbital Free ◽  
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.

Thermal properties of poly(lactic acid) fumed silica nanocomposites: Experiments and molecular dynamics simulations

Polymer ◽  
2008 ◽  
Vol 49 (9) ◽  
pp. 2381-2386 ◽  
Author(s):  
Jian Zhang ◽  
Jianzhong Lou ◽  
Shamsuddin Ilias ◽  
Parakalan Krishnamachari ◽  
Jizhong Yan
Keyword(s):  
Molecular Dynamics ◽  
Lactic Acid ◽  
Thermal Properties ◽  
Molecular Dynamics Simulations ◽  
Fumed Silica ◽  
Poly Lactic Acid ◽  
Silica Nanocomposites ◽  
Dynamics Simulations

Orbital-free molecular dynamics simulations of transport properties in dense-plasma uranium

2011 ◽  
Vol 7 (3) ◽  
pp. 155-160 ◽  
Author(s):  
J.D. Kress ◽  
James S. Cohen ◽  
D.P. Kilcrease ◽  
D.A. Horner ◽  
L.A. Collins
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Transport Properties ◽  
Dense Plasma ◽  
Orbital Free ◽  
Dynamics Simulations
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