Initial stages of sintering of TiO2 nanoparticles: Variable-charge molecular dynamics simulations

Shuji Ogata, Hiroshi Iyetomi, Kenji Tsuruta, Fuyuki Shimojo, Aiichiro Nakano, Priya Vashishta, Rajiv K. Kalia, Chun K. Loong

Research output: Contribution to journalArticle

Abstract

Variable-charge molecular dynamics simulation of 32 TiO2-nanoparticles with diameter 60Å is performed for 40 ps at 1 GPa and 1,400 K for both rutile and anatase phases, to investigate their phase-dependent sintering mechanisms. In the rutile case, the nanoparticles rotate around their centers during the first 20 ps. Varying degrees of neck formation between neighboring rutile-nanoparticles are found at ∼ 40 ps. In the anatase case, the nanoparticles maintain their original orientations. Similar degrees of neck formation are observed at contacting regions of the anatase nanoparticles.

Original languageEnglish
Pages (from-to)B7.6.1-B7.6.6
JournalMaterials Research Society Symposium-Proceedings
Volume634
Publication statusPublished - 2001

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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    Ogata, S., Iyetomi, H., Tsuruta, K., Shimojo, F., Nakano, A., Vashishta, P., Kalia, R. K., & Loong, C. K. (2001). Initial stages of sintering of TiO2 nanoparticles: Variable-charge molecular dynamics simulations. Materials Research Society Symposium-Proceedings, 634, B7.6.1-B7.6.6.