Lattice trapping and surface reconstruction for silicon cleavage on (111). Ab-initio quantum molecular dynamics calculations

John Spence, Y. M. Huang, O. Sankey

Research output: Contribution to journalArticle

71 Citations (Scopus)

Abstract

This paper describes calculations by ab-initio quantum molecular dynamics methods of the dependence of lattice trapping energies on applied load for cracks running on (111) in silicon. A type of flexible boundary condition is used in which outer atom positions are relaxed using an empirical interatomic potential, while inner atoms are treated ab-initio. The form of the surface reconstruction which results from cleavage is also predicted for both the shuffle and glide cleavages. The fractional range of loads Kmax/Kmin in the lattice trapping range (without kinks is found to be 1.31 and the energy barrier to the advance of a straight crack line along [110] is found to be 0.24 eV per surface atom.

Original languageEnglish (US)
Pages (from-to)2815-2824
Number of pages10
JournalActa Metallurgica et Materialia
Volume41
Issue number10
DOIs
StatePublished - 1993

Fingerprint

Surface reconstruction
Silicon
Molecular dynamics
Atoms
Cracks
Energy barriers
Boundary conditions

ASJC Scopus subject areas

  • Engineering(all)

Cite this

Lattice trapping and surface reconstruction for silicon cleavage on (111). Ab-initio quantum molecular dynamics calculations. / Spence, John; Huang, Y. M.; Sankey, O.

In: Acta Metallurgica et Materialia, Vol. 41, No. 10, 1993, p. 2815-2824.

Research output: Contribution to journalArticle

@article{c9f44cef3d2c4350861a9e872cf1fbe2,
title = "Lattice trapping and surface reconstruction for silicon cleavage on (111). Ab-initio quantum molecular dynamics calculations",
abstract = "This paper describes calculations by ab-initio quantum molecular dynamics methods of the dependence of lattice trapping energies on applied load for cracks running on (111) in silicon. A type of flexible boundary condition is used in which outer atom positions are relaxed using an empirical interatomic potential, while inner atoms are treated ab-initio. The form of the surface reconstruction which results from cleavage is also predicted for both the shuffle and glide cleavages. The fractional range of loads Kmax/Kmin in the lattice trapping range (without kinks is found to be 1.31 and the energy barrier to the advance of a straight crack line along [110] is found to be 0.24 eV per surface atom.",
author = "John Spence and Huang, {Y. M.} and O. Sankey",
year = "1993",
doi = "10.1016/0956-7151(93)90096-B",
language = "English (US)",
volume = "41",
pages = "2815--2824",
journal = "Acta Materialia",
issn = "1359-6454",
publisher = "Elsevier Limited",
number = "10",

}

TY - JOUR

T1 - Lattice trapping and surface reconstruction for silicon cleavage on (111). Ab-initio quantum molecular dynamics calculations

AU - Spence, John

AU - Huang, Y. M.

AU - Sankey, O.

PY - 1993

Y1 - 1993

N2 - This paper describes calculations by ab-initio quantum molecular dynamics methods of the dependence of lattice trapping energies on applied load for cracks running on (111) in silicon. A type of flexible boundary condition is used in which outer atom positions are relaxed using an empirical interatomic potential, while inner atoms are treated ab-initio. The form of the surface reconstruction which results from cleavage is also predicted for both the shuffle and glide cleavages. The fractional range of loads Kmax/Kmin in the lattice trapping range (without kinks is found to be 1.31 and the energy barrier to the advance of a straight crack line along [110] is found to be 0.24 eV per surface atom.

AB - This paper describes calculations by ab-initio quantum molecular dynamics methods of the dependence of lattice trapping energies on applied load for cracks running on (111) in silicon. A type of flexible boundary condition is used in which outer atom positions are relaxed using an empirical interatomic potential, while inner atoms are treated ab-initio. The form of the surface reconstruction which results from cleavage is also predicted for both the shuffle and glide cleavages. The fractional range of loads Kmax/Kmin in the lattice trapping range (without kinks is found to be 1.31 and the energy barrier to the advance of a straight crack line along [110] is found to be 0.24 eV per surface atom.

UR - http://www.scopus.com/inward/record.url?scp=0027675543&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0027675543&partnerID=8YFLogxK

U2 - 10.1016/0956-7151(93)90096-B

DO - 10.1016/0956-7151(93)90096-B

M3 - Article

AN - SCOPUS:0027675543

VL - 41

SP - 2815

EP - 2824

JO - Acta Materialia

JF - Acta Materialia

SN - 1359-6454

IS - 10

ER -