Journal
PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
Volume 462, Issue 2070, Pages 1741-1761Publisher
ROYAL SOC
DOI: 10.1098/rspa.2005.1567
Keywords
lattice trapping; kink; cleavage anisotropy; activation energy
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We present a detailed account of an atomistic study of three-dimensional lattice trapping I harriers 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 [1 (1) over bar0] and [11 (2) over bar] 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 anisotrop T in cleavage crack propagation can be attributed to a difference in the kink-pair formation enegry for different crack orientations. The effects of interatomic potentials are delineated by comparing the Stillinger-Weber model with an environment-dependent model.
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