Molecular Dynamics Simulation of Sintering Dynamics of Many TiO Nanoparticles

Q Mao and KH Luo, JOURNAL OF STATISTICAL PHYSICS, 160, 1696-1708 (2015).

DOI: 10.1007/s10955-015-1304-z

The sintering processes of many TiO 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 , where N is the number of primary particles. The temperature rise during sintering is found to be linearly proportional to . 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 cases both at 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.

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