Thermal Conductivity of Crystalline

Molecular dynamics simulations entail integrating Newton s second law of motion for an ensemble of atoms in order to derive the thermodynamic and transport properties of the ensemble. The two most common approaches to predict thermal conductivities by means of molecular dynamics include the direct and the Green-Kubo methods. The direct method is a non-equilibrium molecular dynamics approach that simulates the experimental setup by imposing a temperature gradient across the simulation cell. The Green-Kubo method is an equilibrium molecular dynamics approach, in which the thermal conductivity is obtained from the heat current fluctuations by means of the fluctuation-dissipation theorem. Comparisons of both methods show that results obtained by either method are consistent with each other [55]. Studies have shown that molecular dynamics can predict the thermal conductivity of crystalline materials [24, 55-60], superlattices [10-12], silicon nanowires [7] and amorphous materials [61, 62]. Recently, non-equilibrium molecular dynamics was used to study the thermal conductivity of argon thin films, using a pair-wise Lennard-Jones interatomic potential [56]. 

THERMAL CONDUCTIVITY OF CRYSTALLINE POLYMERS. FROM MATERIALS RESEARCH PROGRAM. 

Thermal conductivity of crystalline materials with glass-like behaviour of Kl(T) 201... 

As a general rule, the thermal conductivity of crystalline solids corresponds to the sum of the conduction of heat by free electrons (i.e., Fermi s gas) in the conduction band and to the vibration of the atoms in the crystal lattice (i.e., phonons) ... 

Fang J, Pilon L (2011) Scaling laws for thermal conductivity of crystalline nanoporous silicon based on molecular dynamics simulations. J Appl Phys 110 064305 Gesele G, Linsmeier J, Drach V, Fricke J, Arens-Fischer R (1997) Temperature-dependent thermal conductivity of porous silicon. J Phys D Appl Phys 30(21) 2911 Gomes S, David L, Lysenko V, Descamps A, Nychyporuk T, Raynaud M (2007) Application of scanning thermal microscopy for thermal conductivity measurements on meso-porous sihcon thin films. J Phys D Appl Phys 40 6677... 

Fang J, Pilon L (2011) Scaling laws for thermal conductivity of crystalline nanoporous silicon based on molecular dynamics simulations. J Appl Phys 110 064305/1-10... 

Thermal Conductivity. The quantity of heat transmitted through a material in unit time, per unit temperature gradient along the direction of flow, and per unit of cross-sectional area. The thermal conductivity of crystalline ceramics of... 

Thermal Conductivity of Crystalline Dielectrics, 12-206 to 207 Thermal Conductivity of Gases, 6-206 to 207 Thermal Conductivity of Glasses, 12-210 to... 

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