Million atom molecular dynamics simulation of nanophase silicon nitride

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

Research output: Contribution to conferencePaperpeer-review

1 Citation (Scopus)


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
Number of pages8
Publication statusPublished - Dec 1 1997
Externally publishedYes
EventProceedings of the 1997 TMS Annual Meeting - Orlando, FL, USA
Duration: Feb 9 1997Feb 13 1997


OtherProceedings of the 1997 TMS Annual Meeting
CityOrlando, FL, USA

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Mechanics of Materials
  • Metals and Alloys


Dive into the research topics of 'Million atom molecular dynamics simulation of nanophase silicon nitride'. Together they form a unique fingerprint.

Cite this