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Grain boundary energies and cohesive strength as a function of geometry

Cornell Affiliated Author(s)

Author

V.R. Coffman
J.P. Sethna

Abstract

Cohesive laws are stress-strain curves used in finite element calculations to describe the debonding of interfaces such as grain boundaries. It would be convenient to describe grain boundary cohesive laws as a function of the parameters needed to describe the grain boundary geometry; two parameters in two dimensions and five parameters in three dimensions. However, we find that the cohesive law is not a smooth function of these parameters. In fact, it is discontinuous at geometries for which the two grains have repeat distances that are rational with respect to one another. Using atomistic simulations, we extract grain boundary energies and cohesive laws of grain boundary fracture in two dimensions with a Lennard-Jones potential for all possible geometries which can be simulated within periodic boundary conditions with a maximum box size. We introduce a model where grain boundaries are represented as high symmetry boundaries decorated by extra dislocations. Using it, we develop a functional form for the symmetric grain boundary energies, which have cusps at all high symmetry angles. We also find the asymptotic form of the fracture toughness near the discontinuities at high symmetry grain boundaries using our dislocation decoration model. © 2008 The American Physical Society.

Date Published

Journal

Physical Review B - Condensed Matter and Materials Physics

Volume

77

Issue

14

URL

https://www.scopus.com/inward/record.uri?eid=2-s2.0-42549170461&doi=10.1103%2fPhysRevB.77.144111&partnerID=40&md5=3ecb5ea2990de98610626ba052a05a48

DOI

10.1103/PhysRevB.77.144111

Group (Lab)

James Sethna Group

Funding Source

0085969
0218475

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