Sintering Simulation for Porous Material by Integrating Molecular Dynamics and Master Sintering Curve
K Nakao and T Ishimoto and M Koyama, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 15766-15772 (2014).
In this study, we propose a combination of molecular dynamics (MD) and the master sintering curve (MSC) approach to analyze the activation energy of sintering for porous materials. MD calculations were performed by using a porous structure with various initial densities, and the change of relative density with simulation time was analyzed. To relate the MD results with long-term sintering behaviors of porous materials, we established a method to obtain the MSC, which is able to determine the activation energy of sintering, on the basis of these MD simulation results. We have successfully obtained sintering behavior and activation energies of sintering depending on temperature range and particle diameter. These activation energies obtained by our approach are in agreement with experimental observations. In addition, the temperature dependence of activation energy of sintering is also in good agreement with that of surface diffusion, which indicates that surface diffusion is the dominant sintering mechanism.
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