Molecular dynamics calculation of the ideal thermal conductivity of single-crystal α- andβ−Si3N4

2002 ◽  
Vol 65 (13) ◽  
Author(s):  
Naoto Hirosaki ◽  
Shigenobu Ogata ◽  
Cenk Kocer ◽  
Hiroshi Kitagawa ◽  
Yasuhiro Nakamura
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Single Crystal ◽  
Dynamics Calculation ◽  
The Ideal

Molecular-dynamics calculation of the thermal conductivity coefficient of the germanium single crystal

2012 ◽  
Vol 54 (3) ◽  
pp. 462-467 ◽  
Author(s):  
A. A. Selezenev ◽  
A. Yu. Aleinikov ◽  
P. V. Ermakov ◽  
N. S. Ganchuk ◽  
S. N. Ganchuk ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Single Crystal ◽  
Thermal Conductivity Coefficient ◽  
Germanium Single Crystal ◽  
Dynamics Calculation

Molecular dynamics calculation of the thermal conductivity of superlattices

2002 ◽  
Vol 66 (2) ◽  
Author(s):  
Brian C. Daly ◽  
Humphrey J. Maris ◽  
K. Imamura ◽  
S. Tamura
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Dynamics Calculation

Molecular Dynamics Simulation on the Out-of Plane Thermal Conductivity of Single-Crystal Carbon Thin Films

2009 ◽  
Vol 60-61 ◽  
pp. 430-434 ◽  
Author(s):  
Xing Li Zhang ◽  
Zhao Wei Sun ◽  
Guo Qiang Wu
Keyword(s):  
Thin Film ◽  
Thin Films ◽  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Potential Energy ◽  
Film Thickness ◽  
Single Crystal ◽  
Diamond Crystal ◽  
Dynamics Simulation ◽  
Crystal Direction

In this article, we select corresponding Tersoff potential energy to build potential energy model and investigate the thermal conductivities of single-crystal carbon thin-film. The equilibrium molecular dynamics (EMD) method is used to calculate the nanometer thin film thermal conductivity of diamond crystal at crystal direction (001), and the non-equilibrium molecular dynamics (NEMD) is used to calculate the nanometer thin film thermal conductivity of diamond crystal at crystal direction (111). The results of calculations demonstrate that the nanometer thin film thermal conductivity of diamond crystal is remarkably lower than the corresponding bulk experimental data and increase with increasing the film thickness, and the nanometer thin film thermal conductivity of diamond crystal relates to film thickness linearly in the simulative range. The nanometer thin film thermal conductivity also demonstrates certain regularity with the change of temperature. This work shows that molecular dynamics, applied under the correct conditions, is a viable tool for calculating the thermal conductivity of nanometer thin films.

Molecular dynamics calculation of the thermal conductivity coefficient of single-layer and multilayer graphene sheets

2013 ◽  
Vol 55 (4) ◽  
pp. 889-894 ◽  
Author(s):  
A. A. Selezenev ◽  
A. Yu. Aleinikov ◽  
N. S. Ganchuk ◽  
S. N. Ganchuk ◽  
R. E. Jones ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Thermal Conductivity Coefficient ◽  
Single Layer ◽  
Graphene Sheets ◽  
Multilayer Graphene ◽  
Dynamics Calculation

Lattice Thermal Conductivity of Fe-Cr Alloys With 〈001〉 Tilt Boundaries: An Atomistic Study

2014 ◽  
Author(s):  
Ishraq Shabib ◽  
Mohammad Abu-Shams ◽  
Mujibur R. Khan
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Single Crystal ◽  
Grain Boundaries ◽  
Lattice Thermal Conductivity ◽  
The Other ◽  
Tilt Boundaries ◽  
Cr Concentration ◽  
Non Equilibrium Molecular Dynamics ◽  
Atomistic Study

The objective of this study is to examine lattice thermal conductivity (κ) of Fe-Cr alloys containing different 〈001〉 tilt grain boundaries (GBs). The effects of Cr concentration (2 and 10%) and three different 〈001〉 tilt boundaries (Σ5{310}, Σ13{510}, and Σ17{530}) have been examined at 70K using the reverse non-equilibrium molecular dynamics (rNEMD) simulation technique. The results exhibit higher κ for Fe or Fe-Cr models with Σ5[310] GB. The values are 2–4% and 12–16% more than those of models with Σ13[510] and Σ17[530] GBs, respectively. Pure Fe single crystal models exhibit higher conductivities than Fe/Fe-Cr models with various Σ tilt boundaries. κ decreases 7–9% as GBs are introduced into the pure Fe single crystal models. On the other hand, the conductivities of Fe-Cr models are affected more by the Cr concentration than the presence of a particular GB. As 10% Cr is added into the system the conductivity decreases by 7.6–9.4% compared to the pure Fe models.

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