Molecular Dynamics Simulation of Sintering Dynamics of Many TiO2 Nanoparticles

Qian Mao, K. H. Luo*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

13 Citations (Scopus)

Abstract

The sintering processes of many TiO2 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.

Original languageEnglish
Pages (from-to)1696-1708
Number of pages13
JournalJournal of Statistical Physics
Volume160
Issue number6
DOIs
Publication statusPublished - 14 Sept 2015
Externally publishedYes

Keywords

  • Characteristic sintering time
  • Many nanoparticles
  • Molecular dynamics simulation
  • Phase transformation

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