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Modelling and Simulation in Materials Science and Engineering

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Modelling and Simulation in Materials Science and Engineering Volume 16 Number 6 Create an alert RSS this journal

V R Coffman et al 2008 Modelling Simul. Mater. Sci. Eng. 16 065008 doi:10.1088/0965-0393/16/6/065008

A comparison of finite element and atomistic modelling of fracture

V R Coffman1,5, J P Sethna1, G Heber2, M Liu2, A Ingraffea2, N P Bailey3 and E I Barker4

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Abstract References Cited By

Are the cohesive laws of interfaces sufficient for modelling fracture in polycrystals using the cohesive zone model? We examine this question by comparing a fully atomistic simulation of a silicon polycrystal with a finite element simulation with a similar overall geometry. The cohesive laws used in the finite element simulation are measured atomistically. We describe in detail how to convert the output of atomistic grain boundary fracture simulations into the piecewise linear form needed by a cohesive zone model. We discuss the effects of grain boundary microparameters (the choice of section of the interface, the translations of the grains relative to one another and the cutting plane of each lattice orientation) on the cohesive laws and polycrystal fracture. We find that the atomistic simulations fracture at lower levels of external stress, indicating that the initiation of fracture in the atomistic simulations is likely dominated by irregular atomic structures at external faces, internal edges, corners and junctions of grains. Thus, the cohesive properties of interfaces alone are not likely to be sufficient for modelling the fracture of polycrystals using continuum methods.


PACS

81.40.Np Fatigue, corrosion fatigue, embrittlement, cracking, fracture, and failure

62.20.M- Structural failure of materials

68.35.Gy Mechanical properties; surface strains

61.50.-f Structure of bulk crystals

61.72.Mm Grain and twin boundaries

Subjects

Surfaces, interfaces and thin films

Condensed matter: structural, mechanical & thermal

Dates

Issue 6 (September 2008)

Received 6 March 2008, in final form 3 July 2008

Published 11 August 2008



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