Parallel Molecular-Dynamics Simulations of Amorphous Materials
作者： A. Omeltchenko , A. Nakano , R. K. Kalia , P. Vashishta
DOI: 10.1007/978-3-642-79991-4_7
关键词: Nanotechnology 、 Porosity 、 Silicon nitride 、 Amorphous silicon nitride 、 Chemical physics 、 Scaling 、 Thermal conductivity 、 Dilation (morphology) 、 Molecular dynamics 、 Materials science 、 Amorphous solid
摘要: Using multiresolution algorithms, molecular dynamics (MD) simulations are performed on parallel machines to investigate structural correlations in porous silica. Under uniform dilation, the system develops micropores which coalesce and cause fracture as a result of percolation largest pore. A non-equilibrium MD approach is used calculate thermal transport high-temperature amorphous silicon nitride. With an increase density, ρ, system, conductivity scales ρ1.5.Similar scaling has been observed experimentally carbon silica aerogels.
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