Journal of Materials Science

, Volume 43, Issue 23–24, pp 7488–7494 | Cite as

Multiscale modeling of intergranular fracture in aluminum: constitutive relation for interface debonding

  • V. YamakovEmail author
  • E. Saether
  • E. H. Glaessgen
Ultrafine-Grained Materials


Intergranular fracture is a dominant mode of failure in ultrafine grained materials. In the present study, the atomistic mechanisms of grain-boundary debonding during intergranular fracture in aluminum are modeled using a coupled molecular dynamics—finite element simulation. Using a statistical mechanics approach, a cohesive-zone law in the form of a traction–displacement constitutive relationship, characterizing the load transfer across the plane of a growing edge crack, is extracted from atomistic simulations and then recast in a form suitable for inclusion within a continuum finite element model. The cohesive-zone law derived by the presented technique is free of finite size effects and is statistically representative for describing the interfacial debonding of a grain boundary (GB) interface examined at atomic length scales. By incorporating the cohesive-zone law in cohesive-zone finite elements, the debonding of a GB interface can be simulated in a coupled continuum–atomistic model, in which a crack starts in the continuum environment, smoothly penetrates the continuum–atomistic interface, and continues its propagation in the atomistic environment. This study is a step toward relating atomistically derived decohesion laws to macroscopic predictions of fracture and constructing multiscale models for nanocrystalline and ultrafine grained materials.


Grain Boundary Intergranular Fracture Atomistic Simulation Continuum Domain Dislocation Nucleation 



V. Yamakov is sponsored through cooperative agreement NCC-1-02043 with the National Institute of Aerospace.


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Copyright information

©  US Government 2008

Authors and Affiliations

  1. 1.National Institute of AerospaceHamptonUSA
  2. 2.NASA Langley Research CenterHamptonUSA

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