Molecular dynamics study of Si/Si3N4 interface

Martina E. Bachlechner; Ingvar Ebbsjo; Rajiv K. Kalia; Priya Vashishta

Molecular dynamics study of Si/Si₃N₄ interface

Martina E. Bachlechner
, Ingvar Ebbsjo
, Rajiv K. Kalia
, Priya Vashishta

Research output: Contribution to journal › Conference article › peer-review

Abstract

Structural correlations at the Si(111)/Si₃N₄(0001) interface are studied using the molecular dynamics (MD) method. In the bulk, Si is described by the Stillinger-Weber potential and Si₃N₄ by an interaction potential which contains two-body (steric, Coulomb, electronic polarizabilities) and three-body (bond bending and stretching) terms. At the interface, the charge transfer from silicon to nitrogen is taken from LCAO electronic structure calculations. Using these Si, Si₃N₄ and interface interactions in MD simulations, the interface structure (atomic positions, bond lengths, and bond angles) is determined. Results for fracture in silicon are also presented.

Original language	English
Pages (from-to)	157-162
Number of pages	6
Journal	Materials Research Society Symposium - Proceedings
Volume	446
State	Published - 1997
Externally published	Yes
Event	Proceedings of the 1996 MRS Fall Meeting - Boston, MA, USA Duration: Dec 2 1996 → Dec 4 1996

Cite this

@article{e6b63b7e6a5b4bfaa4c99af662ff0f73,

title = "Molecular dynamics study of Si/Si3N4 interface",

abstract = "Structural correlations at the Si(111)/Si3N4(0001) interface are studied using the molecular dynamics (MD) method. In the bulk, Si is described by the Stillinger-Weber potential and Si3N4 by an interaction potential which contains two-body (steric, Coulomb, electronic polarizabilities) and three-body (bond bending and stretching) terms. At the interface, the charge transfer from silicon to nitrogen is taken from LCAO electronic structure calculations. Using these Si, Si3N4 and interface interactions in MD simulations, the interface structure (atomic positions, bond lengths, and bond angles) is determined. Results for fracture in silicon are also presented.",

author = "Bachlechner, \{Martina E.\} and Ingvar Ebbsjo and Kalia, \{Rajiv K.\} and Priya Vashishta",

year = "1997",

language = "English",

volume = "446",

pages = "157--162",

journal = "Materials Research Society Symposium - Proceedings",

issn = "0272-9172",

publisher = "Materials Research Society",

note = "Proceedings of the 1996 MRS Fall Meeting ; Conference date: 02-12-1996 Through 04-12-1996",

}

TY - JOUR

T1 - Molecular dynamics study of Si/Si3N4 interface

AU - Bachlechner, Martina E.

AU - Ebbsjo, Ingvar

AU - Kalia, Rajiv K.

AU - Vashishta, Priya

PY - 1997

Y1 - 1997

N2 - Structural correlations at the Si(111)/Si3N4(0001) interface are studied using the molecular dynamics (MD) method. In the bulk, Si is described by the Stillinger-Weber potential and Si3N4 by an interaction potential which contains two-body (steric, Coulomb, electronic polarizabilities) and three-body (bond bending and stretching) terms. At the interface, the charge transfer from silicon to nitrogen is taken from LCAO electronic structure calculations. Using these Si, Si3N4 and interface interactions in MD simulations, the interface structure (atomic positions, bond lengths, and bond angles) is determined. Results for fracture in silicon are also presented.

AB - Structural correlations at the Si(111)/Si3N4(0001) interface are studied using the molecular dynamics (MD) method. In the bulk, Si is described by the Stillinger-Weber potential and Si3N4 by an interaction potential which contains two-body (steric, Coulomb, electronic polarizabilities) and three-body (bond bending and stretching) terms. At the interface, the charge transfer from silicon to nitrogen is taken from LCAO electronic structure calculations. Using these Si, Si3N4 and interface interactions in MD simulations, the interface structure (atomic positions, bond lengths, and bond angles) is determined. Results for fracture in silicon are also presented.

UR - https://www.scopus.com/pages/publications/0030672132

M3 - Conference article

AN - SCOPUS:0030672132

SN - 0272-9172

VL - 446

SP - 157

EP - 162

JO - Materials Research Society Symposium - Proceedings

JF - Materials Research Society Symposium - Proceedings

T2 - Proceedings of the 1996 MRS Fall Meeting

Y2 - 2 December 1996 through 4 December 1996

ER -

Molecular dynamics study of Si/Si3N4 interface

Abstract

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Molecular dynamics study of Si/Si₃N₄ interface