Atomistic characterization of three-dimensional lattice trapping barriers to brittle fracture-Reference-Cited by-同舟云学术

Atomistic characterization of three-dimensional lattice trapping barriers to brittle fracture

Published:2006-02-21 Issue:2070 Volume:462 Page:1741-1761
ISSN:1364-5021
Container-title:Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences
language:en
Short-container-title:Proc. R. Soc. A.

Author:

Zhu Ting¹,Li Ju²,Yip Sidney³

Affiliation:

1. Department of Mechanical Engineering, Massachusetts Institute of TechnologyCambridge, MA 02139, USA

2. Department of Materials Science and Engineering, Ohio State UniversityColumbus, OH 43210, USA

3. Departments of Nuclear Science and Engineering and Materials Science and Engineering, Massachusetts Institute of TechnologyCambridge, MA 02139, USA

Abstract

We present a detailed account of an atomistic study of three-dimensional lattice trapping barriers to brittle fracture in Si. By means of a prototypical interatomic potential model, we map out the molecular details of the evolution of atomically sharp cracks in the (111) cleavage plane with straight crack fronts along the

and

directions, respectively. The thermally activated processes of bond rupturing along the crack front are quantitatively characterized using a reaction pathway sampling scheme. The calculated minimum energy paths reveal a mechanism of kink-pair formation and migration in facilitating the crack front advancement. We show that the physical origin of directional anisotropy in cleavage crack propagation can be attributed to a difference in the kink-pair formation energy for different crack orientations. The effects of interatomic potentials are delineated by comparing the Stillinger–Weber model with an environment-dependent model.

Publisher

The Royal Society

Subject

General Physics and Astronomy,General Engineering,General Mathematics

Link

https://royalsocietypublishing.org/doi/pdf/10.1098/rspa.2005.1567

Reference37 articles.

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3. Multiscale Simulations of Brittle Fracture and the Quantum-Mechanical Nature of Bonding in Silicon

4. Lattice Trapping Barriers to Brittle Fracture

5. Intrinsic Mobility of a Dissociated Dislocation in Silicon

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