Simulating the mechanisms of serrated flow in interstitial alloys with atomic resolution over diffusive timescales.

The Portevin-Le Chatelier (PLC) effect is a phenomenon by which plastic slip in metallic materials becomes unstable, resulting in jerky flow and the onset of inhomogeneous deformation. The PLC effect is thought to be fundamentally caused by the dynamic interplay between dislocations and solute atoms. However, this interplay is almost always inaccessible experimentally due to the extremely fine length and time scales over which it occurs. In this paper, simulations of jerky flow in W-O interstitial solid solutions reveal three dynamic regimes emerging from the simulated strain rate-temperature space: one resembling standard solid solution strengthening, another one mimicking solute cloud formation, and a third one where dislocation/solute coevolution leads to jerky flow as a precursor of dynamic strain aging. The simulations are carried out in a stochastic framework that naturally captures rare events in a rigorous manner, providing atomistic resolution over diffusive time scales using no adjustable parameters

Unraveling the temperature dependence of the yield strength in single-crystal tungsten using atomistically-informed crystal plasticity calculations

We use a physically-based crystal plasticity model to predict the yield strength of body-centered cubic (bcc) tungsten single crystals subjected to uniaxial loading. Our model captures the thermally-activated character of screw dislocation motion and full non-Schmid effects, both of which are known to play a critical role in bcc plasticity. The model uses atomistic calculations as the sole source of constitutive information, with no parameter fitting of any kind to experimental data. Our results are in excellent agreement with experimental measurements of the yield stress as a function of temperature for a number of loading orientations. The validated methodology is then employed to calculate the temperature and strain-rate dependence of the yield strength for 231 crystallographic orientations within the standard stereographic triangle. We extract the strain-rate sensitivity of W crystals at different temperatures, and finish with the calculation of yield surfaces under biaxial loading conditions that can be used to define effective yield criteria for engineering design models

Production of H2 by water radiolysis in cement paste under electron irradiation: A joint experimental and theoretical study

International audienceLong-term confinement of nuclear waste is one of the main challenges faced by the nuclear industry. Fission products such as 90 Sr and 137 Cs, both β − emitters known to induce serious health hazards, represent the largest fraction of nuclear waste. Cement is a good candidate to store them, provided it can resist the effects of irradiation over time. Here, we have investigated the effects of β − decay on cement by performing electron irradiation experiments on different samples. We show that H 2 production in cement, the main effect of water radiolysis, depends strongly on composition and relative humidity. First-principles calculations indicate that the water-rich interlayer regions with Ca 2+ ions act as electron traps that promote the formation of H 2. They also show that holes localize in water-rich regions in low Ca content samples and are then able to participate in H 2 production. This work provides new understanding of radiolysis effects in cements

Kink pair production and dislocation motion

The motion of extended defects called dislocations controls the mechanical properties of crystalline materials such as strength and ductility. Under moderate applied loads, this motion proceeds via the thermal nucleation of kink pairs. The nucleation rate is known to be a highly nonlinear function of the applied load, and its calculation has long been a theoretical challenge. In this article, a stochastic path integral approach is used to derive a simple, general, and exact formula for the rate. The predictions are in excellent agreement with experimental and computational investigations, and unambiguously explain the origin of the observed extreme nonlinearity. The results can also be applied to other systems modelled by an elastic string interacting with a periodic potential, such as Josephson junctions in superconductors

Climate influences the response of community functional traits to local conditions in bromeliad invertebrate communities

Functional traits determine an organism's performance in a given environment and as such determine which organisms will be found where. Species respond to local conditions, but also to larger scale gradients, such as climate. Trait ecology links these responses of species to community composition and species distributions. Yet, we often do not know which environmental gradients are most important in determining community trait composition at either local or biogeographical scales, or their interaction. Here we quantify the relative contribution of local and climatic conditions to the structure and composition of functional traits found within bromeliad invertebrate communities. We conclude that climate explains more variation in invertebrate trait composition within bromeliads than does local conditions. Importantly, climate mediated the response of traits to local conditions; for example, invertebrates with benthic life‐history traits increased with bromeliad water volume only under certain precipitation regimes. Our ability to detect this and other patterns hinged on the compilation of multiple fine‐grained datasets, allowing us to contrast the effect of climate versus local conditions. We suggest that, in addition to sampling communities at local scales, we need to aggregate studies that span large ranges in climate variation in order to fully understand trait filtering at local, regional and global scales

Ab initio modelling of screw dislocations in body-centered cubic transition metals

Nous avons réalisé des calculs de structure électronique ab initio, basés sur la théorie de lafonctionnelle de la densité (DFT), pour étudier les propriétés des dislocations vis h111i dansles métaux de transition cubiques centrés (V, Nb, Ta, Mo, W et Fe). Dans tous ces éléments,le coeur facile non-dégénéré est la configuration d’énergie minimale et la configuration de coeurdissociée a une énergie très élevée, comparable ou plus élevée que celle du coeur difficile, encontradiction avec les prédictions des potentiels interatomiques. Nous avons mis en évidence destendances de groupe marquées sur l’énergie de coeur de la dislocation facile, reliées à la positiondu niveau de Fermi par rapport au minimum du pseudo-gap de la densité d’états électroniques.Notre travail fait aussi apparaitre un comportement atypique du fer, avec une énergie relativedu coeur difficile basse, proche de celle du point col entre deux coeurs faciles, conduisant à unpotentiel de Peierls plat autour de la configuration difficile, contrairement aux autres éléments.A partir de ces calculs DFT, nous avons construit le paysage énergétique à deux dimensionsdans le plan {111} (potentiel de Peierls) et nous avons étudié plusieurs propriétés relativesau glissement des dislocations, et en particulier l’énergie de formation de la paire de décrochementset la dépendance de la contrainte de Peierls en fonction de l’orientation cristalline.Nous proposons une modification simple de la loi de Schmid, qui prend en compte la trajectoirenon rectiligne de la dislocation et qui permet d’expliquer qualitativement pourquoi l’asymétriemaclage/antimaclage est moins marquée dans Fe que dans les autres métaux cubiques centrés.We performed electronic structure ab initio calculations based on density functional theory(DFT) to study the h111i screw dislocation properties in body-centered cubic transition metals(V, Nb, Ta, Mo, W and Fe). In all investigated elements, the nondegenerate easy coreis the minimum energy configuration and the split core configuration has a high energy nearor above that of the hard core, contrary to interatomic potential predictions. A strong groupdependence of the core energy of the easy dislocation is also evidenced, related to the positionof the Fermi level with respect to the minimum of the pseudogap of the electronic density ofstates. Our work also reveals an atypical behavior in Fe, with a low relative energy at the hardcore position, close to that of the saddle configuration between easy cores, resulting in a flatPeierls potential around the hard core configuration, at variance with other elements. Fromthese DFT calculations, the two-dimensional energetic landscape in the {111} plane (Peierlspotential) is constructed and we investigated several properties of dislocation glide and in particular,the kink-pair formation enthalpy, as well as the dependence of the Peierls stress oncrystal orientation. We proposed a simple modification to the Schmid law that takes accountof the non-straight trajectory of the dislocation and that qualitatively explains why the twinning/antitwinning asymmetry is less pronounced in Fe than in other body-centered cubic metals

Ab initioAb\ initio informed yield criterion across body-centered cubic transition metals

International audiencePlasticity of body-centered cubic (bcc) metals is atypical at low temperatures, caused by the important lattice friction of screw dislocations. In this paper, we present a yield criterion that can be used to predict yield stress and active slip systems in all bcc transition metals for any applied stress. The criterion is fully parametrized on ab initio calculations of screw dislocation glide properties, and is applied in the case of uniaxial loading to compare with tension and compression experiments at low temperature. The criterion describes most of the different plastic behaviors observed experimentally in different metals, i.e. the dependence of the yield stress and active slip system on the orientation of the loading axis, as well as the tension/compression asymmetry. We find that plastic yield generally occurs at lower stresses in tension than in compression but for some metals, in particular niobium, there are large regions of the stereographic projection where compression is easie

Screw dislocations in BCC transition metals: from ab initio modeling to yield criterion

International audienceWe show here how density functional theory calculations can be used to predict the temperatureand orientation-dependence of the yield stress of body-centered cubic (BCC) metals in the thermallyactivated regime where plasticity is governed by the glide of screw dislocations with a 1/2 〈111〉 Burgers vector. Our numerical model incorporates non-Schmid effects, both the twinning/antitwinning asymmetry and non-glide effects, characterized through ab initio calculations on straight dislocations. The model uses the stress-dependence of the kink-pair nucleation enthalpy predicted by a line tension model also fully parameterized on ab initio calculations. The methodology is illustrated here on BCC tungsten but is applicable to all BCC metals. Comparison with experimental data allows to highlight both the successes and remaining limitations of our modeling approach