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This study presents the development and validation of a two-scale numerical method aimed at predicting the mechanical behavior and the inter-granular fracture of nanocrystalline (NC) metals under deformation.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.

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.

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 Σ9(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 Σ5(210) and Σ27(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 Σ27(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.