Crack Tip Opening Displacement in atomistic modeling of fracture of silicon

Crack Tip Opening Displacement in atomistic modeling of fracture of silicon

► The atomic level fracture of single crystal silicon is quantified by the crack tip displacement, CTOD. ► The linear-elastic Griffith analysis is extended by directly estimating the local crack tip deformations. ► The mechanisms includes covalent bond breaking, lattice trapping and amorphization. W...

Full description

Saved in:
Bibliographic Details
Published in:Computational materials science Vol. 50; no. 9; pp. 2621 - 2627
Main Authors: Thaulow, Christian, Schieffer, Stella V., Vatne, Inga R., Sen, Dipanjan, Østby, Erling
Format: Journal Article
Language:English
Published: Amsterdam Elsevier B.V 01-07-2011
Elsevier
Subjects:
Brittle fracture
Computer simulation
Condensed matter: structure, mechanical and thermal properties
Crack opening displacement
Dislocations
Displacement
Ductile brittle transition
Exact sciences and technology
Fatigue, brittleness, fracture, and cracks
Fracture mechanics
Mechanical and acoustical properties of condensed matter
Mechanical properties of solids
Physics
Silicon
Ruptures
Crystal orientation
Amorphization
Dislocations
Dangling bonds
Crack opening displacement
Monocrystals
Linear elasticity
Atomistic model
Ductile-brittle transitions
Density functional method
Crack tip
Silicon
Fracture mode
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:► The atomic level fracture of single crystal silicon is quantified by the crack tip displacement, CTOD. ► The linear-elastic Griffith analysis is extended by directly estimating the local crack tip deformations. ► The mechanisms includes covalent bond breaking, lattice trapping and amorphization. We analyze the fracture of single crystal silicon simulated by atomistic modeling with ReaxFF first principles based reactive force field. The simulations are performed at three temperatures: 500 K, 800 K and 1200 K, capturing both brittle and ductile behavior for the selected crystallographic orientation with (1 0 0) as the fracture plane. Three failure mechanisms are observed: bond breaking, amorphization and emission of dislocations. We demonstrate that the Crack Tip Opening Displacement (CTOD) gives a realistic estimate of the fracture toughness of brittle fracture, linking continuum mechanics fracture theory with the direct crack tip atomistic approach. We discuss the physics based mechanisms of failure in silicon in view of the CTOD measurements.
Bibliography:ObjectType-Article-2
SourceType-Scholarly Journals-1
ObjectType-Feature-1
content type line 23
ISSN:0927-0256
1879-0801
DOI:10.1016/j.commatsci.2011.04.004