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A comparison of finite element and atomistic modelling of fracture

Cornell Affiliated Author(s)

Author

V.R. Coffman
J.P. Sethna
G. Heber
M. Liu
A. Ingraffea
N.P. Bailey
E.I. Barker

Abstract

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. © 2008 IOP Publishing Ltd.

Date Published

Journal

Modelling and Simulation in Materials Science and Engineering

Volume

16

Issue

6

URL

https://www.scopus.com/inward/record.uri?eid=2-s2.0-51349124353&doi=10.1088%2f0965-0393%2f16%2f6%2f065008&partnerID=40&md5=418323ae4a161d82fbeeac3090a46f47

DOI

10.1088/0965-0393/16/6/065008

Group (Lab)

James Sethna Group

Funding Source

0218475
0085969

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