NDLI: An Atomic Level Investigation of Grain-Size-Dependent Thermal Conductivity of Polycrystalline Argon by Molecular Dynamics

Content Provider	Springer Nature Link
Author	Ju, Shenghong Liang, Xingang
Copyright Year	2014
Abstract	The thermal conductivity of polycrystalline solid argon with different grain sizes is investigated by molecular dynamics simulation. The three-dimensional Voronoi tessellation method is employed to generate periodic polycrystalline structures consisting of randomly shaped grains with controlled size. The Green–Kubo method is then used to calculate the thermal conductivity according to the fluctuation–dissipation theorem. The effect of the random configurations of the grains with the same average grain size on the thermal conductivity is examined and is found to be less than 15 %. Configurations of polycrystalline argon with an average grain size from about 2 nm to 15 nm are then generated to obtain the relationship between the thermal conductivity and grain size. There exists a critical grain size at a temperature beyond which the thermal conductivity increases with average grain size, and below which the thermal conductivity decrease with the grain size. The thermal resistance of the grain boundary is found to be large when the grain size is comparable with the phonon mean free path (MFP), but smaller when the grain size is near the lattice constant of argon or larger than the phonon MFP. Both the thermal conductivity and the grain boundary resistance of polycrystal argon depend on temperature.
Starting Page	32
Ending Page	44
Page Count	13
File Format	PDF
ISSN	0195928X
Journal	International Journal of Thermophysics
Volume Number	35
Issue Number	1
e-ISSN	15729567
Language	English
Publisher	Springer US
Publisher Date	2014-01-23
Publisher Place	Boston
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Grain size Molecular dynamics simulation Polycrystalline argon Thermal conductivity Condensed Matter Physics Mechanics Industrial Chemistry/Chemical Engineering Physical Chemistry
Content Type	Text
Resource Type	Article
Subject	Condensed Matter Physics

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