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See detailMultiscale Computational Modeling of Deformation Mechanics andIntergranular Fracture in Nanocrystalline Copper
Péron-Lührs, Vincent ULg; Sansoz, Frédéric; Jérusalem, Antoine et al

in Computational Materials Science (2014), 90

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 ... [more ▼]

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. [less ▲]

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See detailQuasicontinuum study of the shear behavior of defective tilt grain boundaries in Cu
Péron-Lührs, Vincent ULg; Sansoz, Frédéric; Noels, Ludovic ULg

in Acta Materialia (2014), 64

Atomistic simulations using the quasicontinuum method are used to study the role of vacancy defects and angström-scale voids on the mechanical behavior of five tilt bicrystals containing grain boundaries ... [more ▼]

Atomistic simulations using the quasicontinuum method are used to study the role of vacancy defects and angström-scale voids on the mechanical behavior of five tilt bicrystals containing grain boundaries (GBs) that have been predicted to exhibit characteristic deformation processes of nanocrystalline and nanotwinned metals: GB-mediated dislocation emission, interface sliding, and shear-coupled GB migration. We demonstrate that such nanoscale defects have a profound impact on interfacial shear strength and underlying deformation mechanisms in copper GBs due to void-induced local stresses. In asymmetric high and low angle GBs, we find that voids become preferential sites for dislocation nucleation when the void size exceeds 4 Å. In symmetric 9(221) GBs prone to sliding, voids are shown to shield the local shear stress, which considerably reduces the extent of atom shuffling at the interface. In symmetric Sigma5(210) and Sigma27(115) GBs, we find that the effect of voids on shear-coupled GB migration depends on the GB tilt direction considered, as well as on the size and number of voids. Remarkably, large voids can completely abate the GB migration process in Sigma 27(115) GBs. For all GB types, the interfacial shear strength is shown to decrease linearly as the volume fraction of voids at the interface increases; however, this study also suggests that this decrease is much more pronounced in GBs deforming by sliding than by dislocation nucleation or migration, owing to larger void-induced stresses. [less ▲]

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See detailA two-scale model predicting the mechanical behavior of nanocrystalline solids
Péron-Lührs, Vincent ULg; Jérusalem, Antoine; Sansoz, Frédéric et al

in Journal of the Mechanics & Physics of Solids (2013), 61(9), 1895-1914

Polycrystalline materials, with nanosized grains (<100 nm), exhibit superior strength exceeding those of their coarse-grained counterparts. With such small grains, the deformation mechanisms taking place ... [more ▼]

Polycrystalline materials, with nanosized grains (<100 nm), exhibit superior strength exceeding those of their coarse-grained counterparts. With such small grains, the deformation mechanisms taking place at grain boundaries (GBs) become dominant compared to the intragranular crystal plasticity. Recent studies have revealed that the deformation mechanisms are influenced by the GB network. For instance, a high yield stress in nanostructured metals can be obtained by choosing the relevant grain boundary character distribution (GBCD). In this paper we present an original numerical multiscale approach to predict the mechanical behavior of nanostructured metals according to their GBCD composed of either high angle (HA) GBs (HAB) or low angle (LA) GBs (LAB). Molecular simulations using the quasicontinuum method (QC) are performed to obtain the mechanical response at the nanoscale of GB undergoing simple shear (GB sliding behavior) and tensile loads (GB opening behavior). To simulate the grain behavior, a mechanical model of dislocation motions through a forest dislocation is calibrated using a nanoindentation simulation performed with QC. These QC results are then used in a finite element code (direct numerical simulation-DNS) as a GB constitutive model and as a grain constitutive model. This two-scale framework does not suffer from length scale limitations conventionally encountered when considering the two scales separately. [less ▲]

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See detailMulti-scale modelling
Noels, Ludovic ULg; Becker, Gauthier; Mulay, Shantanu Shashikant ULg et al

Scientific conference (2013, March 11)

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See detailCompression test for metal characterization using digital image correlation and inverse modeling
Tuninetti Vásquez, Victor ULg; Gilles, Gaëtan ULg; Péron-Lührs, Vincent ULg et al

in Procedia IUTAM (2012)

In the case of sheet metal characterization, compression tests at normal direction of the sheet can be done by means of the layer compression test. Circular cylinder specimens are commonly used for ... [more ▼]

In the case of sheet metal characterization, compression tests at normal direction of the sheet can be done by means of the layer compression test. Circular cylinder specimens are commonly used for compression test but the complicated layer alignment is time consuming and may induce a wrong anisotropy characterization. This final goal explains the interest of working on elliptic shape. In this article, an elliptical cylinder specimen is proposed and tested for bulk Titanium alloy. Full-field optical technique (3D Digital Image Correlation) is used for displacement measurements by means of three camera systems (Limess), which allows out-of-plane displacement/strain fields on around 300° of the specimen. The use of this technique easily provides accurate barreling profile used to compute Coulomb friction coefficient by using inverse method. [less ▲]

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See detailA two-scale model predicting the mechanical sliding and opening behavior of grain boundaries in nanocrystalline solids
Péron-Lührs, Vincent ULg; Jérusalem, Antoine; Sansoz, Frédéric et al

in Hogge, Michel; Van Keer, Roger; Dick, Erik (Eds.) et al Proceedings of the 5th International Conference on Advanded COmputational Methods in Engineering (ACOMEN2011) (2011, November)

In polycrystalline materials with nanosized grains smaller than 100 nm, the deformation mechanisms taking place at grain boundaries (GBs) become dominant compared to intragranular crystal plasticity ... [more ▼]

In polycrystalline materials with nanosized grains smaller than 100 nm, the deformation mechanisms taking place at grain boundaries (GBs) become dominant compared to intragranular crystal plasticity. Recent studies have revealed that more accurate mechanical properties can be obtained by choosing the relevant GB character distribution (GBCD). We use here a numerical multiscale approach (an extension of a previous work [1]) to predict the mechanical behavior of nanostructured metals according to their GBCD composed of either high angle GBs (HAB) or low angle GBs (LAB). The quasicontinuum method (QC) is used to obtain the GB mechanical response at the nanoscale under simple shear (sliding part) and tensile load (opening part). These QC results are then used in a finite element code (direct numerical simulation-DNS) as GB constitutive models. This two-scale framework does not suffer from length scales limitations conventionally encountered when considering the two scales separately. [less ▲]

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