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Molecular Dynamics Simulation of Sintering Dynamics of Many TiO2 Nanoparticles
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Molecular Dynamics Simulation of Sintering Dynamics of Many TiO2 Nanoparticles
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Journal Article
Molecular Dynamics Simulation of Sintering Dynamics of Many TiO2 Nanoparticles
2015
Overview
The sintering processes of many TiO 2 nanoparticles in chains of both solid and liquid phases have been studied in detail via molecular dynamics simulation. For the liquid phase, a modified correlation for the characteristic sintering time of multi-particle chains is obtained by including a correction factor of (N/2)1/3 , where N is the number of primary particles. The temperature rise during sintering is found to be linearly proportional to (1-N-1/3) . Moreover, this study provides a way to calculate the surface energy of nanoparticles of small diameters in liquid phase, which is experimentally unattainable. For the solid phase, sintering induced nucleation is observed for N≥4 cases both at T0=1220 and 960 K with a sharp increase in the temperature and a decrease in the potential energy. The formation of rutile from nucleation of many solid amorphous particles through sintering is observed for the first time.
Publisher
Springer Nature B.V
Subject
