Million atom molecular dynamics simulation of nanophase silicon nitride

R. K. Kalia, A. Nakano, A. Omeltchenko, Kenji Tsuruta, P. Vashishta

Research output: Chapter in Book/Report/Conference proceedingConference contribution

1 Citation (Scopus)

Abstract

Structural correlations and dynamic fracture in nanocluster-assembled silicon nitride are investigated with molecular-dynamics (MD) simulations involving 1.08 million particles. These simulations reveal that the consolidated nanophase Si3N4 has highly disordered intercluster regions that contain 50% under-coordinated atoms. Amorphous interfacial regions deflect cracks and give rise to local crack branching. These dissipative mechanisms enable the nanophase system to sustain an order-of-magnitude larger external strain than crystalline Si3N4. The morphology of fracture surfaces in nanophase Si3N4 is also determined. The MD results for roughness exponents are very close to experimental values even though the materials and length scales are very different.

Original languageEnglish
Title of host publicationTMS Annual Meeting
EditorsE. Ma, B. Fultz, R. Shull, J. Morral, P. Nash
PublisherMinerals, Metals & Materials Soc (TMS)
Pages89-96
Number of pages8
Publication statusPublished - 1997
Externally publishedYes
EventProceedings of the 1997 TMS Annual Meeting - Orlando, FL, USA
Duration: Feb 9 1997Feb 13 1997

Other

OtherProceedings of the 1997 TMS Annual Meeting
CityOrlando, FL, USA
Period2/9/972/13/97

Fingerprint

Silicon nitride
silicon
Molecular dynamics
crack
Cracks
Atoms
Nanoclusters
Computer simulation
simulation
roughness
Surface roughness
Crystalline materials
silicon nitride
material
particle

ASJC Scopus subject areas

  • Geology
  • Metals and Alloys

Cite this

Kalia, R. K., Nakano, A., Omeltchenko, A., Tsuruta, K., & Vashishta, P. (1997). Million atom molecular dynamics simulation of nanophase silicon nitride. In E. Ma, B. Fultz, R. Shull, J. Morral, & P. Nash (Eds.), TMS Annual Meeting (pp. 89-96). Minerals, Metals & Materials Soc (TMS).

Million atom molecular dynamics simulation of nanophase silicon nitride. / Kalia, R. K.; Nakano, A.; Omeltchenko, A.; Tsuruta, Kenji; Vashishta, P.

TMS Annual Meeting. ed. / E. Ma; B. Fultz; R. Shull; J. Morral; P. Nash. Minerals, Metals & Materials Soc (TMS), 1997. p. 89-96.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Kalia, RK, Nakano, A, Omeltchenko, A, Tsuruta, K & Vashishta, P 1997, Million atom molecular dynamics simulation of nanophase silicon nitride. in E Ma, B Fultz, R Shull, J Morral & P Nash (eds), TMS Annual Meeting. Minerals, Metals & Materials Soc (TMS), pp. 89-96, Proceedings of the 1997 TMS Annual Meeting, Orlando, FL, USA, 2/9/97.
Kalia RK, Nakano A, Omeltchenko A, Tsuruta K, Vashishta P. Million atom molecular dynamics simulation of nanophase silicon nitride. In Ma E, Fultz B, Shull R, Morral J, Nash P, editors, TMS Annual Meeting. Minerals, Metals & Materials Soc (TMS). 1997. p. 89-96
Kalia, R. K. ; Nakano, A. ; Omeltchenko, A. ; Tsuruta, Kenji ; Vashishta, P. / Million atom molecular dynamics simulation of nanophase silicon nitride. TMS Annual Meeting. editor / E. Ma ; B. Fultz ; R. Shull ; J. Morral ; P. Nash. Minerals, Metals & Materials Soc (TMS), 1997. pp. 89-96
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