Million atom molecular dynamics simulation of nanophase silicon nitride

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

Million atom molecular dynamics simulation of nanophase silicon nitride

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

Research output: Contribution to conference › Paper › peer-review

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 language	English
Pages	89-96
Number of pages	8
Publication status	Published - Dec 1 1997
Externally published	Yes
Event	Proceedings of the 1997 TMS Annual Meeting - Orlando, FL, USA Duration: Feb 9 1997 → Feb 13 1997

Other

Other	Proceedings of the 1997 TMS Annual Meeting
City	Orlando, FL, USA
Period	2/9/97 → 2/13/97

ASJC Scopus subject areas

Condensed Matter Physics
Mechanics of Materials
Metals and Alloys

Cite this

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title = "Million atom molecular dynamics simulation of nanophase silicon nitride",

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.",

author = "Kalia, {R. K.} and A. Nakano and A. Omeltchenko and K. Tsuruta and P. Vashishta",

year = "1997",

month = dec,

day = "1",

language = "English",

pages = "89--96",

note = "Proceedings of the 1997 TMS Annual Meeting ; Conference date: 09-02-1997 Through 13-02-1997",

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TY - CONF

T1 - Million atom molecular dynamics simulation of nanophase silicon nitride

AU - Kalia, R. K.

AU - Nakano, A.

AU - Omeltchenko, A.

AU - Tsuruta, K.

AU - Vashishta, P.

PY - 1997/12/1

Y1 - 1997/12/1

N2 - 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.

AB - 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.

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UR - http://www.scopus.com/inward/citedby.url?scp=0031355591&partnerID=8YFLogxK

M3 - Paper

AN - SCOPUS:0031355591

SP - 89

EP - 96

T2 - Proceedings of the 1997 TMS Annual Meeting

Y2 - 9 February 1997 through 13 February 1997

ER -

Million atom molecular dynamics simulation of nanophase silicon nitride

Abstract

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ASJC Scopus subject areas

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