A molecular simulation study on the sintering mechanism of TiO2

Abstract

AbstractThe sintering process of TiO2 nanoparticles with different particle sizes and temperatures was studied thoroughly using equilibrium molecular dynamics simulations. The results show that when two nanoparticles contact, the sintering process was initiated by the merge of surface atoms of nanoparticles, and the process subsequently drives the internal atom to merge until two particles being merged homogeneously. There is mutual attraction between atoms and the particles gain kinetic energy to migrate due to the heating at high temperatures, leading to a faster sintering reaction. Moreover, there is a large difference in the sintering speed between 1600 and 1800 K. In the vicinity of the melting point, a small change in temperature makes a great impact on the sintering rate of TiO2 nanoparticles. Furthermore, by using the Lindemann index, it can be found that the larger particles have higher lattice structure stability compared to the smaller ones. The larger particle has a greater effect on the sintering behaviors when particles with different sizes’ contact. As a consequence, the sintering of two particles with different sizes is mainly initiated by the smaller particles moving toward the larger particle and is ended up with the atoms of smaller particle spreading around the larger particle. Therefore, the large nanoparticle size reduces the overall sintering rate.