Article (Scientific journals)
Multiscale Computational Modeling of Deformation Mechanics andIntergranular Fracture in Nanocrystalline Copper
Péron-Lührs, Vincent; Sansoz, Frédéric; Jérusalem, Antoine et al.
2014In Computational Materials Science, 90, p. 253 - 264
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NOTICE: this is the author's version of a work that was accepted for publication in Computational Materials Science. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Computational Materials Science, VOL90, 2014, doi 10.1016/j.commatsci.2014.03.070


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Keywords :
Nanocrystalline metals; Quasicontinuum method; two-scale model; Grain-boundary; LIMARC
Abstract :
[en] The material description is based on two constitutive elements, the grains (or bulk crystals) and the grainboundaries (GBs), both having their behavior determined atomistically using the quasicontinuum (QC) method by simulating the plastic deformation of [110] tilt crystalline interfaces undergoing simple shear, tension and nano-indentation. Unlike our previous work [V. Péron-Lührs et al., JMPS, 2013] however, the GB thickness is here calibrated in the model, providing more accurate insight into the GB widths according to the interface misorientation angle. In this contribution, the new two-scale model is also validated against fullyatomistic NC simulations tests for two low-angle and high-angle textures and two grain sizes. A simplified strategy aimed at predicting the mechanical behavior of more general textures without the need to run more QC simulations is also proposed, demonstrating significant reduction in computational cost compared to full atomistic simulations. Finally, by studying the response of dogbone samples made of NC copper, we show in this paper that such a two-scale model is able to quantitatively capture the differences in mechanical behavior of NC metals as a function of the texture and grain size, as well as to accurately predict the processes of inter-granular fracture for different GB character distributions. This two-scale method is found to be an effective alternative to other atomistic methods for the prediction of plasticity and fracture in NC materials with a substantial number of 2-D grains such as columnar-grained thin films for micro-scale electro-mechanical devices.
Research center :
Computational & Multiscale Mechanics of Materials
Disciplines :
Materials science & engineering
Author, co-author :
Péron-Lührs, Vincent ;  Université de Liège - ULiège > Département d'aérospatiale et mécanique > LTAS - Milieux continus et thermomécanique
Sansoz, Frédéric;  The University of Vermont
Jérusalem, Antoine;  University of Oxford
Noels, Ludovic  ;  Université de Liège - ULiège > Département d'aérospatiale et mécanique > Computational & Multiscale Mechanics of Materials (CM3)
Language :
English
Title :
Multiscale Computational Modeling of Deformation Mechanics andIntergranular Fracture in Nanocrystalline Copper
Publication date :
July 2014
Journal title :
Computational Materials Science
ISSN :
0927-0256
Publisher :
Elsevier Science, Amsterdam, Netherlands
Volume :
90
Pages :
253 - 264
Peer reviewed :
Peer Reviewed verified by ORBi
Tags :
CÉCI : Consortium des Équipements de Calcul Intensif
Funders :
CÉCI - Consortium des Équipements de Calcul Intensif [BE]
Available on ORBi :
since 30 March 2014

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