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

Xing Li Zhang; Zhao Wei Sun; Guo Qiang Wu

doi:10.4028/www.scientific.net/AMR.60-61.430

Paper Titles

Static Torsion of a Magnetostrictive Bimorph with In-Plane Anisotropy
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Carbon Nanofibers Synthesized by Ethanol Catalytic Chemical Vapor Deposition
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Analyzing the Response of Spring-Mass-Capacitor Structure Using Energy Method
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Flexible Microelectrode Array on Parylene for Subretinal Stimulation and its Biocompatibility Test
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Molecular Dynamics Simulation on the Out-of Plane Thermal Conductivity of Single-Crystal Carbon Thin Films
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Molecular Dynamics Modeling and Effects of Cutting Parameters on Nanometric Cutting Process
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Deposition Characteristics of Direct-Write Suspended Micro/Nano-Structures
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Modeling and Simulation of Opposite Type MATA Using MEMS Nodal Cell Library
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Experimental Study on Hot Embossing of Micro/Nano Grating
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HomeAdvanced Materials ResearchAdvanced Materials Research Vols. 60-61Molecular Dynamics Simulation on the Out-of Plane...

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

Abstract:

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.