Early stages of sintering of Si3N4 nanoclusters via parallel molecular dynamics

Kenji Tsuruta, Andrey Omeltchenko, Rajiv K. Kalia, Priya Vashishta

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

Abstract

We investigate early stages of sintering of silicon nitride (Si3N4) nanoclusters by molecular-dynamics (MD) simulations on parallel computers. Within 100 pico seconds, an asymmetric neck is formed between nanocrystals at 2,000K. In the neck region, there are more four-fold than three-fold coordinated Si atoms. In contrast, amorphous nanoclusters develop a symmetric neck, which has nearly the same number of three-fold and four-fold coordinated Si atoms. In the case of sintering among three nanoclusters, a chain-like structure forms in 200 pico seconds. The present study shows that sintering is driven by rapid diffusion of surface atoms and cluster rearrangement.

Original languageEnglish
Title of host publicationMaterials Research Society Symposium - Proceedings
EditorsEfthimios Kaxiras, John Joannopoulos, Priya Vashishta, Rajiv K. Kalia
PublisherMaterials Research Society
Pages181-186
Number of pages6
Volume408
Publication statusPublished - 1996
Externally publishedYes
EventProceedings of the 1996 MRS Fall Symposium - Boston, MA, USA
Duration: Nov 27 1995Dec 1 1995

Other

OtherProceedings of the 1996 MRS Fall Symposium
CityBoston, MA, USA
Period11/27/9512/1/95

Fingerprint

Nanoclusters
Molecular dynamics
Sintering
Atoms
Silicon nitride
Nanocrystals
Computer simulation
silicon nitride

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials

Cite this

Tsuruta, K., Omeltchenko, A., Kalia, R. K., & Vashishta, P. (1996). Early stages of sintering of Si3N4 nanoclusters via parallel molecular dynamics. In E. Kaxiras, J. Joannopoulos, P. Vashishta, & R. K. Kalia (Eds.), Materials Research Society Symposium - Proceedings (Vol. 408, pp. 181-186). Materials Research Society.

Early stages of sintering of Si3N4 nanoclusters via parallel molecular dynamics. / Tsuruta, Kenji; Omeltchenko, Andrey; Kalia, Rajiv K.; Vashishta, Priya.

Materials Research Society Symposium - Proceedings. ed. / Efthimios Kaxiras; John Joannopoulos; Priya Vashishta; Rajiv K. Kalia. Vol. 408 Materials Research Society, 1996. p. 181-186.

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

Tsuruta, K, Omeltchenko, A, Kalia, RK & Vashishta, P 1996, Early stages of sintering of Si3N4 nanoclusters via parallel molecular dynamics. in E Kaxiras, J Joannopoulos, P Vashishta & RK Kalia (eds), Materials Research Society Symposium - Proceedings. vol. 408, Materials Research Society, pp. 181-186, Proceedings of the 1996 MRS Fall Symposium, Boston, MA, USA, 11/27/95.
Tsuruta K, Omeltchenko A, Kalia RK, Vashishta P. Early stages of sintering of Si3N4 nanoclusters via parallel molecular dynamics. In Kaxiras E, Joannopoulos J, Vashishta P, Kalia RK, editors, Materials Research Society Symposium - Proceedings. Vol. 408. Materials Research Society. 1996. p. 181-186
Tsuruta, Kenji ; Omeltchenko, Andrey ; Kalia, Rajiv K. ; Vashishta, Priya. / Early stages of sintering of Si3N4 nanoclusters via parallel molecular dynamics. Materials Research Society Symposium - Proceedings. editor / Efthimios Kaxiras ; John Joannopoulos ; Priya Vashishta ; Rajiv K. Kalia. Vol. 408 Materials Research Society, 1996. pp. 181-186
@inproceedings{a76d40b3b02f40d3b753a0e733341e62,
title = "Early stages of sintering of Si3N4 nanoclusters via parallel molecular dynamics",
abstract = "We investigate early stages of sintering of silicon nitride (Si3N4) nanoclusters by molecular-dynamics (MD) simulations on parallel computers. Within 100 pico seconds, an asymmetric neck is formed between nanocrystals at 2,000K. In the neck region, there are more four-fold than three-fold coordinated Si atoms. In contrast, amorphous nanoclusters develop a symmetric neck, which has nearly the same number of three-fold and four-fold coordinated Si atoms. In the case of sintering among three nanoclusters, a chain-like structure forms in 200 pico seconds. The present study shows that sintering is driven by rapid diffusion of surface atoms and cluster rearrangement.",
author = "Kenji Tsuruta and Andrey Omeltchenko and Kalia, {Rajiv K.} and Priya Vashishta",
year = "1996",
language = "English",
volume = "408",
pages = "181--186",
editor = "Efthimios Kaxiras and John Joannopoulos and Priya Vashishta and Kalia, {Rajiv K.}",
booktitle = "Materials Research Society Symposium - Proceedings",
publisher = "Materials Research Society",

}

TY - GEN

T1 - Early stages of sintering of Si3N4 nanoclusters via parallel molecular dynamics

AU - Tsuruta, Kenji

AU - Omeltchenko, Andrey

AU - Kalia, Rajiv K.

AU - Vashishta, Priya

PY - 1996

Y1 - 1996

N2 - We investigate early stages of sintering of silicon nitride (Si3N4) nanoclusters by molecular-dynamics (MD) simulations on parallel computers. Within 100 pico seconds, an asymmetric neck is formed between nanocrystals at 2,000K. In the neck region, there are more four-fold than three-fold coordinated Si atoms. In contrast, amorphous nanoclusters develop a symmetric neck, which has nearly the same number of three-fold and four-fold coordinated Si atoms. In the case of sintering among three nanoclusters, a chain-like structure forms in 200 pico seconds. The present study shows that sintering is driven by rapid diffusion of surface atoms and cluster rearrangement.

AB - We investigate early stages of sintering of silicon nitride (Si3N4) nanoclusters by molecular-dynamics (MD) simulations on parallel computers. Within 100 pico seconds, an asymmetric neck is formed between nanocrystals at 2,000K. In the neck region, there are more four-fold than three-fold coordinated Si atoms. In contrast, amorphous nanoclusters develop a symmetric neck, which has nearly the same number of three-fold and four-fold coordinated Si atoms. In the case of sintering among three nanoclusters, a chain-like structure forms in 200 pico seconds. The present study shows that sintering is driven by rapid diffusion of surface atoms and cluster rearrangement.

UR - http://www.scopus.com/inward/record.url?scp=0030314224&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0030314224&partnerID=8YFLogxK

M3 - Conference contribution

VL - 408

SP - 181

EP - 186

BT - Materials Research Society Symposium - Proceedings

A2 - Kaxiras, Efthimios

A2 - Joannopoulos, John

A2 - Vashishta, Priya

A2 - Kalia, Rajiv K.

PB - Materials Research Society

ER -