Sintering simulation for porous material by integrating molecular dynamics and master sintering curve

Kazuhide Nakao, Takayoshi Ishimoto, Michihisa Koyama

    Research output: Contribution to journalArticlepeer-review

    10 Citations (Scopus)

    Abstract

    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.

    Original languageEnglish
    Pages (from-to)15766-15772
    Number of pages7
    JournalJournal of Physical Chemistry C
    Volume118
    Issue number29
    DOIs
    Publication statusPublished - Jul 24 2014

    All Science Journal Classification (ASJC) codes

    • Electronic, Optical and Magnetic Materials
    • Energy(all)
    • Physical and Theoretical Chemistry
    • Surfaces, Coatings and Films

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