Techniques to accelerate convergence of stress-controlled molecular dynamics simulations of dislocation motion

Dislocation mobility —the relation between applied stress and dislocation velocity—is an important property to model the mechanical behavior of structural materials. These mobilities reflect the interaction between the dislocation core and the host lattice and, thus, atomistic resolution is required to capture its details. Because the mobility function is multiparametric, its computation is often highly demanding in terms of computational requirements. Optimizing how tractions are applied can be greatly advantageous in accelerating convergence and reducing the overall computational cost of the simulations. In this paper we perform molecular dynamics simulations of ½ 〈1 1 1〉 screw dislocation motion in tungsten using step and linear time functions for applying external stress. We find that linear functions over time scales of the order of 10–20 ps reduce fluctuations and speed up convergence to the steady-state velocity value by up to a factor of two.

Intraply fracture of fiber-reinforced composites: microscopic mechanisms and modeling

The fracture behavior parallel to the fibers of an E-glass/epoxy unidirectional laminate was studied by means of three-point tests on notched beams. Selected tests were carried out within a scanning electron microscope to ascertain the damage and fracture micromechanisms upon loading. The mechanical behavior of the notched beam was simulated within the framework of the embedded cell model, in which the actual composite microstructure was resolved in front of the notch tip. In addition, matrix and interface properties were independently measured in situ using a nanoindentor. The numerical simulations very accurately predicted the macroscopic response of the composite as well as the damage development and crack growth in front of the notch tip, demonstrating the ability of the embedded cell approach to simulate the fracture behavior of heterogeneous materials. Finally, this methodology was exploited to ascertain the influence of matrix and interface properties on the intraply toughness.

Minor ampullate silks from Nephila and Argiope spiders: tensile properties and microstructural characterization

The mechanical behavior and microstructure of minor ampullate gland silk (miS) of two orb-web spinning species, Argiope trifasciata and Nephila inaurata, were extensively characterized, enabling detailed comparison with other silks. The similarities and differences exhibited by miS when compared with the intensively studied major ampullate gland silk (MAS) and silkworm (Bombyx mori) silk offer a genuine opportunity for testing some of the hypotheses proposed to correlate microstructure and tensile properties in silk. In this work, we show that miSs of different species show similar properties, even when fibers spun by spiders that diverged over 100 million years are compared. The tensile properties of miS are comparable to those of MAS when tested in air, significantly in terms of work to fracture, but differ considerably when tested in water. In particular, miS does not show a supercontraction effect and an associated ground state. In this regard, the behavior of miS in water is similar to that of B. mori silk, and it is shown that the initial elastic modulus of both fibers can be explained using a common model. Intriguingly, the microstructural parameters measured in miS are comparable to those of MAS and considerably different from those found in B. mori. This fact suggests that some critical microstructural information is still missing in our description of silks, and our results suggest that the hydrophilicity of the lateral groups or the large scale organization of the sequences might be routes worth exploring.

Modelo de comportamiento plástico y rotura en aleaciones de solidificación direccional

Esta investigación presenta un modelo de material para aleaciones de solidificación direccional que poseen un comportamiento mecánico transversalmente isótropo. Se han realizado una serie de ensayos de tracción sobre probetas cilíndricas a varias velocidades de deformación y a varias temperaturas sobre la superaleación de base níquel de solidificación direccional MAR-M 247 con objeto de conocer su comportamiento mecánico. Los ensayos se realizaron sobre probetas cilíndricas cuya dirección longitudinal forma 0º y 90º con la de la orientación de crecimiento de los granos. Para representar el comportamiento plástico anisótropo se ha formulado una función de plastificación de forma no cuadrática basada en la transformación lineal de tensores. Con el propósito de simplificar en todo lo posible el modelo se ha considerado un endurecimiento isótropo. Para probar la validez del modelo propuesto se ha implementado el mismo como modelo de material definido por el usuario en el código no lineal de elementos finitos LS-DYNA. In this research a material model for directionally solidified alloys with transversely isotropic mechanic behavior is presented. In order to characterize the mechanical behavior of the Mar-M 247 directionally solidified nickel based superalloy, tensile tests of axisymmetric smooth specimens were performed at various strain rates and temperatures. The specimens were machined making sure that the longitudinal axis of them was forming 0º and 90º with the grain growth orientation. To represent the plastic flow, a non-quadratic anisotropic function based on linear transformation of tensors has been formulated. For the sake of simplicity isotropic strain hardening of the material has been considered. To prove the validity of the model, a material subroutine has been implemented in LS-DYNA non-linear finite element code as a user defined material model.

The role of residual stresses in the performance and durability of prestressing steel wires

Residual stresses developed during wire drawing influence the mechanical behavior and durability of steel wires used for prestressed concrete structures, particularly the shape of the stress–strain curve, stress relaxation losses, fatigue life, and environmental cracking susceptibility. The availability of general purpose finite element analysis tools and powerful diffraction techniques (X-rays and neutrons) has made it possible to predict and measure accurately residual stress fields in cold-drawn steel wires. Work carried out in this field in the past decade, shows the prospects and limitations of residual stress measurement, how the stress relaxation losses and environmentally-assisted cracking are correlated with the profile of residual stresses and how the performance of steel wires can be improved by modifying such a stress profile

Modelization of low cycle fatigue damage in frames

Damage models based on the Continuum Damage Mechanics (CDM) include explicitly the coupling between damage and mechanical behavior and, therefore, are consistent with the definition of damage as a phenomenon with mechanical consequences. However, this kind of models is characterized by their complexity. Using the concept of lumped models, possible simplifications of the coupled models have been proposed in the literature to adapt them to the study of beams and frames. On the other hand, in most of these coupled models damage is associated only with the damage energy release rate which is shown to be the elastic strain energy. According to this, damage is a function of the maximum amplitude of cyclic deformation but does not depend on the number of cycles. Therefore, low cycle effects are not taking into account. From the simplified model proposed by Flórez-López, it is the purpose of this paper to present a formulation that allows to take into account the degradation produced not only by the peak values but also by the cumulative effects such as the low cycle fatigue. For it, the classical damage dissipative potential based on the concept of damage energy release rate is modified using a fatigue function in order to include cumulative effects. The fatigue function is determined through parameters such as the cumulative rotation and the total rotation and the number of cycles to failure. Those parameters can be measured or identified physically through the haracteristics of the RC. So the main advantage of the proposed model is the possibility of simulating the low cycle fatigue behavior without introducing parameters with no suitable physical meaning. The good performance of the proposed model is shown through a comparison between numerical and test results under cycling loading.

A damage model for seismic retrofitting of structures

Numerous damage models have been developed in order to analyse the seismic behavior. Among the different possibilities existing in the literature, it is very clear that models developed along the lines of Continuum Damage Mechanics are more consistent with the definition of damage like a phenomenon with mechanical consequences as they include explicitly the coupling between damage and mechanical behavior. On the other hand, for seismic processes, phenomena such as low cycle fatigue may have a pronounced effect on the overall behavior of the frames and, therefore, its consideration turns out to be very important. However, many of existing models evaluate the damage only as a function of the maximum amplitude of cyclic deformation without considering the number of cycles. In this paper, a generalization of the simplified model proposed by Flórez is made in order to include the low cycle fatigue. Such model employs in its formulation irreversible thermodynamics and internal state variable theory.

A simplified model for evaluation of fatigue damage in frames

Many studies have been developed to analyze the structural seismic behavior through the damage index concept. The evaluation of this index has been employed to quantify the safety of new and existing structures and, also, to establish a framework for seismic retrofitting decision making of structures. Most proposed models are based in a posterthquake evaluation in such a way they uncouple the structural response from the damage evaluation. In this paper, a generalization of the model by Flórez-López (1995) is proposed. The formulation employs irreversible thermodynamics and internal state variable theory applied to the study of beams and frames and it allows and explicit coupling between the degradation and the structural mechanical behavior. A damage index es defined in order to model elastoplasticity coupled with damage and fatigue damage.

Diseño, fabricación, caracterización y aplicaciones constructivas de hormigones de consistencia seca con adiciones de materiales de procedencia orgánica e inorgánica de neumáticos fuera de uso (NFUs)

La siguiente investigación está centrada en establecer las diferencias en la reutilización, en los hormigones de consistencia seca, de dos tipos de caucho obtenidos en el proceso del reciclado del neumático, caucho reciclado del neumático (CRN): los tamaños del granulado (4-8 mm) de caucho reciclado de alta calidad (CR: Caucho Limpio) y el desecho del proceso del reciclado: fibra textil y de acero con trazas de caucho (desecho del caucho reciclado, IR: Caucho de impurezas). Ambos tipos fueron clasificados y añadidos como árido en sustitución del árido grueso (grava) desde el 20 al 100% del volumen. El comportamiento físico y mecánico del IR en los hormigones fue comparado con el hormigón de referencia y las series con el CR para el futuro uso en piezas de hormigón prefabricado. En ambos casos se aprecia una reducción de las resistencias mecánicas en proporción con las cantidades de caucho de sustitución, pero menos en series con IR con una combinación satisfactoria de fibra textil y metálica. El IR muestra mayores pérdidas en propiedades tales como trabajabilidad y densidad, pero también con un incremento de la porosidad. Estos hechos facilitan nuevas opciones para los desechos procedentes del CRN en los hormigones y por lo tanto menores gastos de energía, logrando una tasa de éxito en el proceso de reciclado cercano al 100%. The following research is focused on establishing the differences in the re-use as aggregate in dry consistency concretes of two types of rubber obtained in the process of tyre recycling, recycled rubber from tyres (RRT): granulated sizes (4–8 mm) of high quality recycled rubber (CR: Clean Rubber) and the waste of the recycling process: steel and textile fibers with rubber tracks (waste from recycled rubber, WRR). Both types were classified and added as aggregate in substitution of coarse aggregates from 20 to 100 % by volume. The physical and mechanical behavior of IR in concretes was compared with reference concrete and series with CR for a future use in precast concrete pieces. In both samples a reduction of mechanical resistance occurs in proportion with the amounts of rubber of substitution, but less in serials with IR with a successful combination of steel and textile fiber. IR shows furthermore a reduction in properties such as workability and density, but also an increment in porosity. These facts facilitate new options for waste from CRN in concretes and therefore lower energy costs, achieving a success rate in the recycling process close to 100 %.

Conceptual design of the beryllium rotating target for the ESS-Bilbao facility

The ESS-Bilbao facility, hosted by the University of the Basque Country (UPV/EHU), envisages the operation of a high-current proton accelerator delivering beams with energies up to 50 MeV. The time-averaged proton current will be 2.25 mA, delivered by 1.5 ms proton pulses with a repetition rate of 20 Hz. This beam will feed a neutron source based upon the Be (p,n) reaction, which will enable the provision of relevant neutron experimentation capabilities. The neutron source baseline concept consists in a rotating beryllium target cooled by water. The target structure will comprise a rotatable disk made of 6061-T6 aluminium alloy holding 20 beryllium plates. Heat dissipation from the target relies upon a distribution of coolant-flow channels. The practical implementation of such a concept is here described with emphasis put on the beryllium plates thermo-mechanical optimization, the chosen coolant distribution system as well as the mechanical behavior of the assembly.

Polypropylene/glass fiber hierarchical composites incorporating inorganic fullerene-like nanoparticles for advanced technological applications

Novel isotactic polypropylene (iPP)/glass fiber (GF) laminates reinforced with inorganic fullerene-like tungsten disulfide (IF-WS2) nanoparticles as environmentally friendly fillers have been successfully fabricated by simple melt-blending and fiber impregnation in a hot-press without the addition of any compatibilizer. The influence of IF-WS2 concentration on the morphology, viscosity. and thermal and mechanical behavior of the hierarchical composites has been investigated. Results revealed an unprecedented 62 °C increase in the degradation temperature of iPP/GF upon addition of only 4.0 wt % IF-WS2. The coexistence of both micro- and nanoscale fillers resulted in synergistic effects on enhancing the stiffness, strength, crystallinity, thermal stability, glass transition (Tg) and heat distortion temperature (HDT) of the matrix. The approach used in this work is an efficient, versatile, scalable and economic strategy to improve the mechanical and thermal behavior of GF-reinforced thermoplastics with a view to extend their use in advanced technological applications. This new type of composite materials shows great potential to improve the efficiency and sustainability of many forms of transport.

Multiscale Modeling of Composites: Toward Virtual Testing ... and Beyond

Recent developments in the area of multiscale modeling of fiber-reinforced polymers are presented. The overall strategy takes advantage of the separa-tion of length scales between different entities (ply, laminate, and component) found in composite structures. This allows us to carry out multiscale modeling by computing the properties of one entity (e.g., individual plies) at the relevant length scale, homogenizing the results into a constitutive model, and passing this information to the next length scale to determine the mechanical behavior of the larger entity (e.g., laminate). As a result, high-fidelity numerical sim-ulations of the mechanical behavior of composite coupons and small compo-nents are nowadays feasible starting from the matrix, fiber, and interface properties and spatial distribution. Finally, the roadmap is outlined for extending the current strategy to include functional properties and processing into the simulation scheme.

High temperature micropillar compression of Al/SiC nanolaminates

The effect of the temperature on the compressive stress–strain behavior of Al/SiC nanoscale multilayers was studied by means of micropillar compression tests at 23 °C and 100 °C. The multilayers (composed of alternating layers of 60 nm in thickness of nanocrystalline Al and amorphous SiC) showed a very large hardening rate at 23 °C, which led to a flow stress of 3.1 ± 0.2 GPa at 8% strain. However, the flow stress (and the hardening rate) was reduced by 50% at 100 °C. Plastic deformation of the Al layers was the dominant deformation mechanism at both temperatures, but the Al layers were extruded out of the micropillar at 100 °C, while Al plastic flow was constrained by the SiC elastic layers at 23 °C. Finite element simulations of the micropillar compression test indicated the role played by different factors (flow stress of Al, interface strength and friction coefficient) on the mechanical behavior and were able to rationalize the differences in the stress–strain curves between 23 °C and 100 °C.

Estudio del comportamiento mecánico y en fractura de un hormigón autocompactante con fibras de poliolefina

El uso de hormigón autocompactante se ha convertido en algo habitual desde su aparición a finales de la década de los 80 gracias a la reducción de costes de mano de obra, la buena calidad del acabado superficial y su uso en piezas fuertemente armadas. Por otro lado, los hormigones reforzados con fibras aportan una mejora en las propiedades mecánicas que puede permitir la reducción de armados y, en general, mejorar la respuesta del material ante todo tipo de solicitaciones, especialmente de tracción. En este trabajo se ha estudiado el comportamiento mecánico de un hormigón autocompactante con fibras de poliolefina. Se han obtenido resultados de caracterización mecánica y de fractura de un hormigón autocompactante de referencia sin fibras y de tres dosificaciones con fibras desde 3 kg/m³ hasta 6 kg/m³. Estos resultados han proporcionado un notable incremento en los valores de resistencia post-fisuración y de energía de fractura sin perjuicio de sus propiedades autocompactantes en estado fresco. Since the development of the first Self-Compacting Concrete in the late 80’s, its use has become widespread due to the reduction of the labor costs, the good finishing quality and the achieving of the necessary fluidity for congested reinforced pieces. Furthermore, Fiber Reinforced Concrete provides improvements of the mechanical properties which may even permit the reduction of the reinforcement. The mechanical behavior of a Self-Compacting Concrete with polyolefin fibers has been explored in this research. Results for mechanical properties and for fracture and post-cracking toughness have been obtained. The experimental campaign has been performed for a plain Self-Compacting Concrete and for three different fiber dosages from 3 kg/m³ to 6 kg/m³. These results show a significant enhancement of the post-cracking strength and the fracture energy without harming in the concrete self-compacting properties in fresh state.

Statistical mechanics approaches to granular media: between micromechanics and macromechanics

The mechanical behavior of granular materials has been traditionally approached through two theoretical and computational frameworks: macromechanics and micromechanics. Macromechanics focuses on continuum based models. In consequence it is assumed that the matter in the granular material is homogeneous and continuously distributed over its volume so that the smallest element cut from the body possesses the same physical properties as the body. In particular, it has some equivalent mechanical properties, represented by complex and non-linear constitutive relationships. Engineering problems are usually solved using computational methods such as FEM or FDM. On the other hand, micromechanics is the analysis of heterogeneous materials on the level of their individual constituents. In granular materials, if the properties of particles are known, a micromechanical approach can lead to a predictive response of the whole heterogeneous material. Two classes of numerical techniques can be differentiated: computational micromechanics, which consists on applying continuum mechanics on each of the phases of a representative volume element and then solving numerically the equations, and atomistic methods (DEM), which consist on applying rigid body dynamics together with interaction potentials to the particles. Statistical mechanics approaches arise between micro and macromechanics. It tries to state which the expected macroscopic properties of a granular system are, by starting from a micromechanical analysis of the features of the particles and the interactions. The main objective of this paper is to introduce this approach.