Multiscale modeling of oriented thermoplastic elastomers with lamellar morphology

Thermoplastic elastomers (TPEs) are block copolymers made up of “hard” (glassy or crystalline) and “soft” (rubbery) blocks that self-organize into “domain” structures at a length scale of a few tens of nanometers. Under typical processing conditions, TPEs also develop a “polydomain” structure at the micron level that is similar to that of metal polycrystals. Therefore, from a continuum point of view, TPEs may be regarded as materials with heterogeneities at two different length scales. In this work, we propose a constitutive model for highly oriented, near-single-crystal TPEs with lamellar domain morphology. Based on small-angle X-ray scattering (SAXS) and transmission electron microscopy (TEM) observations, we consider such materials to have a granular microstructure where the grains are made up of the same, perfect, lamellar structure (single crystal) with slightly different lamination directions (crystal orientations). Having identified the underlying morphology, the overall finite-deformation response of these materials is determined by means of a two-scale homogenization procedure. Interestingly, the model predictions indicate that the evolution of microstructure—especially the rotation of the layers—has a very significant, but subtle effect on the overall properties of near-single-crystal TPEs. In particular, for certain loading conditions—namely, for those with sufficiently large compressive deformations applied in the direction of the lamellae within the individual grains—the model becomes macroscopically unstable (i.e., it loses strong ellipticity). By keeping track of the evolution of the underlying microstructure, we find that such instabilities can be related to the development of “chevron” patterns.     

Stability of crystalline solids—I: Continuum and atomic lattice considerations

Many crystalline materials exhibit solid-to-solid martensitic phase transformations in response to certain changes in temperature or applied load. These martensitic transformations result from a change in the stability of the material's crystal structure. It is, therefore, desirable to have a detailed understanding of the possible modes through which a crystal structure may become unstable. The current work establishes the connections between three crystalline stability criteria: phonon-stability, homogenized-continuum-stability, and the presently introduced Cauchy-Born-stability criterion. Stability with respect to phonon perturbations, which probe all bounded perturbations of a uniformly deformed specimen under “hard-device” loading (i.e., all around displacement type boundary conditions) is hereby called “constrained material stability”. A more general “material stability” criterion, motivated by considering “soft” loading devices, is also introduced. This criterion considers, in addition to all bounded perturbations, all “quasi-uniform” perturbations (i.e., uniform deformations and internal atomic shifts) of a uniformly deformed specimen, and it is recommend as the relevant crystal stability criterion.     

Thermo-elastic dynamic instability (TEDI) in frictional sliding of two elastic half-spaces

In some simplified 1D models, we recently studied the coupling of TEI (thermoelastic instability) and DI (dynamic instability), finding that thermal effects can render unstable the otherwise neutrally stable natural elastodynamic modes of the system, giving rise to a new family of instability which we called TEDI.Here, we study the general case of two sliding elastic half-planes, finding again a relatively weak coupling between thermal and dynamic effects, and the general family of instability TEDI class is found to modify both the otherwise separated TEI and DI classes. The growth factor, the phase velocity and the migrating speeds of the perturbations are wavelength-dependent, and it is difficult to give a complete picture given the high number of materials’ parameters, and the dependence on speed, friction coefficient, and the underlying uniform pressure. However, a set of results are given for “large” and “small” mismatch of shear wave speeds in the materials, and as a function of (i) friction coefficient; (ii) sliding speed V₀; (iii) wavenumber parameter γ. In the case of small mismatch, generalized Rayleigh waves exists already under frictionless conditions, the critical f for instability is zero. DI dominates over TEI typically for large wavenumbers, where the growth factors increase without limit and hence become eventually meaningless, requiring regularizations for example with rate-state dependent friction laws. TEI growth factors vice versa have a maximum at a certain wavenumber and therefore are always well posed. Larger coupling effects are noticed for two materials with large mismatch, but significantly only for sliding speeds comparable with the wave speed. In general, TEI growth factors increase with speed, whereas DI growth factors increase with speed for similar materials and decrease when the mismatch between materials is large.     

Second-order theory for the effective behavior and field fluctuations in viscoplastic polycrystals

A recently developed “second-order” homogenization procedure (Ponte Castañeda (J. Mech. Phys. Solids 50 (2002a, b) 737, 759)) is extended to viscoplastic polycrystals and applied to compute the effective response of a certain special class of isotropic polycrystals. The method itself reduces to a simple expression requiring the computation of the averages of the stress field and the covariances of its fluctuations over the various grain orientations in an optimally selected “linear comparison polycrystal”. Therefore, the method not only allows the determination of the effective behavior of the polycrystal, but as a byproduct also yields information on the heterogeneity of the stress and strain-rate fields within the polycrystal. An application is given for a model 2-dimensional, isotropic polycrystal with power-law behavior for the constituent grains. The resulting predictions for the effective behavior are found to satisfy sharp bounds available from the literature and to be consistent with the results of recent numerical simulations. The associated averages and fluctuations of the stresses and strain rates are found to depend strongly on the strain-rate sensitivity (i.e., nonlinearity) and grain anisotropy. In particular, the stress and strain-rate fluctuations were found to grow and become strongly anisotropic with increasing values of the nonlinearity and grain anisotropy parameters.     

Onset of macroscopic instabilities in fiber-reinforced elastomers at finite strain

In this paper, we investigate theoretically the possible development of instabilities in fiber-reinforced elastomers (and other soft materials) when they are subjected to finite-strain loading conditions. We focus on the physically relevant class of “macroscopic” instabilities, i.e., instabilities with wavelengths that are much larger than the characteristic size of the underlying microstructure. To this end, we make use of recently developed homogenization estimates, together with a fundamental result of Geymonat, Müller and Triantafyllidis linking the development of these instabilities to the loss of strong ellipticity of the homogenized constitutive relations. For the important class of material systems with very stiff fibers and random microstructures, we derive a closed-form formula for the critical macroscopic deformation at which instabilities may develop under general loading conditions, and we show that this critical deformation is quite sensitive to the loading orientation relative to the fiber direction. The result is also confronted with classical estimates (including those of Rosen) for laminates, which have commonly been used as two-dimensional (2-D) approximations for actual fiber-reinforced composites. We find that while predictions based on laminate models are qualitatively correct for certain loadings, they can be significantly off for other more general 3-D loadings. Finally, we provide a parametric analysis of the effects of the matrix and fiber properties and of the fiber volume fraction on the onset of instabilities for various loading conditions.     

Homogenization estimates for the average behavior and field fluctuations in cubic and hexagonal viscoplastic polycrystals

The “second-order” homogenization procedure (J. Mech. Phys. Solids 50 (2002) 737) is used to compute estimates of the self-consistent type for the effective response of cubic and hexagonal viscoplastic polycrystals with isotropic textures. The method, which requires the computation of the averages of the stress field and the covariances of its fluctuations over the various grain orientations in an optimally selected “linear comparison polycrystal,” is also used to generate information on the heterogeneity of the stress and strain-rate fields within the polycrystals. In contrast with earlier estimates of the self-consistent type, such as those arising from the “incremental” and “tangent” schemes, the new estimates for the effective behavior are found to satisfy all known bounds, even in the strongly nonlinear, rate-insensitive limit. In addition, they are found to satisfy a recently proposed scaling law at large grain anisotropy. The fluctuations of the stresses and strain rates, which are nonzero for all grain orientations, are found to generally increase with decreasing strain-rate sensitivity (i.e., increasing nonlinearity) and with increasing grain anisotropy (which is typically higher for lower-symmetry systems).     

An atomistic and non-classical continuum field theoretic perspective of elastic interactions between defects (force dipoles) of various symmetries and application to graphene

Force multipoles are employed to represent various types of defects and physical phenomena in solids: point defects (interstitials, vacancies), surface steps and islands, proteins on biological membranes, inclusions, extended defects, and biological cell interactions among others. In the present work, we (i) as a prototype simple test case, conduct quantum mechanical calculations for mechanics of defects in graphene sheet and in parallel, (ii) formulate an enriched continuum elasticity theory of force dipoles of various anisotropies incorporating up to second gradients of strain fields (thus accounting for nonlocal dispersive effects) instead of the usual dispersion-less classical elasticity formulation that depends on just the strain (c.f. Peyla, P., Misbah, C., 2003. Elastic interaction between defects in thin and 2-D films. Eur. Phys. J. B. 33, 233-247). The fundamental Green's function is derived for the governing equations of second gradient elasticity and the elastic self and interaction energies between force dipoles are formulated for both the two-dimensional thin film and the three-dimensional case. While our continuum results asymptotically yield the same interaction energy law as Peyla and Misbah for large defect separations (∼1/rⁿ for defects with n-fold symmetry), the near-field interactions are qualitatively far more complex and free of singularities. Certain qualitative behavior of defect mechanics predicted by atomistic calculations are well captured by our enriched continuum models in contrast to classical elasticity calculations. For example, consistent with our atomistic calculations of defects in isotropic graphene, even two dilation centers show a finite interaction (as opposed to classical elasticity that predicts zero interaction). We explicitly find the physically consistent result that the self-energy of a defect is equivalent to half the interaction energy between two identical defects when they “merge” into each other. The atomistic, classical elastic and the enriched continuum predictions are thoroughly compared for two types of defects in graphene: Stone-Wales and divacancy.     

Stability analysis of unbounded uniform shear flows of dense, slightly inelastic spheres based on a frictional-kinetic theory

Asymptotic and transient stability analyses of unbounded uniform shear flows of dense, slightly inelastic, spherical particles were carried out using a frictional-kinetic theory. This model proposed for describing dense flows is based on a critical state plasticity theory and a simplified kinetic theory. In this model, the bulk and shear viscosities, the “thermal” conductivity, and the energy dissipation rate are proportional to a “mean pressure” which is composed of a quasistatic-frictional-contribution pressure considered for slow, plasticity deformations and a granular-kinetic-theorycollisional-contribution pressure. We studied two-dimensional stability analyses of layering disturbances (i.e., the perturbations whose wave number vectors are aligned only in the gradient) as well as nonlayering disturbances (the wave number vectors have nonzero streamwise components). Although this model has a simpler framework, it predicted similar results to those obtained using a more elaborate frictional-kinetic model. For instance, nonlayering disturbances are asymptotically stable at large time; the maximum transient growth of disturbances increases as the solids fraction or the friction coefficient is increased; and transient growths of disturbances can be significant due to the non-normality of the system. However, the prediction of the asymptotic stability of layering disturbances may be questionable because the collisional-contribution terms of the present model were over-simplified.     

“Frictionless” and “frictional” ThermoElastic Dynamic Instability (TEDI) of sliding contacts

Recently, we found that a new form of coupled instability, named ThermoElastic Dynamic Instability (TEDI), can occur by interaction between frictional heating and the natural dynamic modes of sliding bodies. This is distinct from the classical dynamic instabilities (DI) which is produced by an interaction between the frictional forces at the sliding interface and the natural modes of vibration of the bodies if the friction coefficient is sufficiently high, and also from ThermoElastic Instability (TEI), which is due to the interaction of frictional heating and thermal expansion, leading for example to low pitched brake noise above some critical speed. This result was relative to an highly idealized system, comprising an elastic layer sliding over a rigid plane including both dynamic and thermoelastic effects, but neglecting shear waves at the interface due to frictional tractions (from which the denomination “frictionless TEDI”). We demonstrate here that including these shear waves destabilizes both the shear and dilatational vibration modes of the system at arbitrarily small friction coefficients and speeds, where DI and TEI are predicted to be stable. A detailed study of the new modes and transient simulations show that for low pressures and high speed, the system tends towards the results of the previous model (“frictionless TEDI”), i.e. the tendency to a state in which the layer bounces over the plane, with alternating periods of sliding contact and separation. In the case of low speeds and high pressures, viceversa, the system is dominated by the modes near the resonance of the shear and dilatational modes, with a resulting complex behaviour, but generally leading to stick-slip regimes, reducing the jumping mode of “frictionless TEDI”, because stick reduces or stops frictional heating production.     

On the overall behavior, microstructure evolution, and macroscopic stability in reinforced rubbers at large deformations: I—Theory

This work presents an analytical framework for determining the overall constitutive response of elastomers that are reinforced by rigid or compliant fibers, and are subjected to finite deformations. The framework accounts for the evolution of the underlying microstructure, including particle rotation, which results from the finite changes in geometry that are induced by the applied loading. In turn, the evolution of the microstructure can have a significant geometric softening (or hardening) effect on the overall response, leading to the possible development of macroscopic instabilities through loss of strong ellipticity of the homogenized incremental moduli. The theory is based on a recently developed “second-order” homogenization method, which makes use of information on both the first and second moments of the fields in a suitably chosen “linear comparison composite,” and generates fairly explicit estimates—linearizing properly—for the large-deformation effective response of the reinforced elastomers. More specific applications of the results developed in this paper will be presented in Part II.     

On the sensitivity of the rate of global energy dissipation due to configurational changes

The thermodynamic framework for combined configurational and deformational changes was recently discussed by [Runesson, K., Larsson, F., Steinmann, P., 2009. On energetic changes due to configurational motion of standard continua. Int. J. Solids Struct, 46, 1464–1475.]. One key ingredient in this setting is the (fixed) absolute configuration, relative to which both physical and virtual (variational) changes of the material and spatial configurations can be described. In the present paper we consider dissipative material response and emphasize the fact that it is possible to identify explicit energetic changes due to configurational changes for “frozen” spatial configuration (a classical view) and the configuration-induced material dissipation. The classical assumption (previously adopted in the literature) is to ignore this dissipation, i.e. the internal variables are considered as fixed fields in the material configuration. In this paper, however, we define configurational forces by considering the total variation of the total dissipation with respect to configurational changes. The key task is then to compute the sensitivity of the internal variable rates to such configurational changes, which results in a global tangent problem based on the balance equations (momentum and energy) for a given body. In this paper we restrict to quasistatic loading under isothermal conditions and for elastic-plastic response, and we apply the modeling to the case of a moving interface of dissimilar materials.     

On the statistical analysis of local fracture stresses in notched bars

Test results for critical local fracture stresses are analysed statistically for both “as-received” and “degraded” pressure-vessel weld metal. The values were determined from the fracture loads of blunt-notch four-point-bend specimens fractured over a range of low test temperatures, making use of results from a finite-element stress analysis of the stress-strain distributions ahead of the notch root. The “degraded” material tested in this work has been austenitized at a high temperature, followed by both prestraining and temper embrittlement. This has led to a situation in which the fracture stress for the “degraded” material is reduced significantly below that for the “as-received” material. The fracture mechanisms are different in that the “degraded” material shows evidence of intergranular fracture as well as cleavage fracture (in coarse grain size) whereas the “as-received” material shows only cleavage fracture (in fine grain size). The critical stress (σ_F) distributions plotted on normal probability paper show that the experimental cumulative distribution function (CDF) is linear for each condition with different mean values: for “as-received” material and for “degraded” material. The values of standard deviation are small and almost identical (33-). The decrease of the local fracture stress after degradation is related to the local fracture micro-mechanisms. Statistical analysis of the results for the two conditions supports the hypothesis that the values of σ_F are essentially single valued, within random experimental errors. A similar analysis of the data treating both conditions as a single population reveals some interesting points relating to statistical modelling and lower-bound estimation for mechanical properties. Comparisons are made with Weibull analysis of the data. A further conclusion is that it is extremely important to base any statistical model on inferences drawn from micro-mechanical modelling of processes, and that examination of “normal” CDFs can often provide good indications of when it is necessary to subject data to further statistical and physical analysis.     

Frequency and development of slugs in a horizontal pipe at large liquid flows

The generation of slugs was studied for air–water flow in horizontal 0.0763 m and 0.095 m pipes. The emphasis was on high liquid rates (u_LS ? 0.5 m/s) for which slugs are formed close to the entry and the time intervals between slugs are stochastic. A “fully developed” slug flow is defined as consisting of slugs with different sizes interspersed in a stratified flow with a height slightly larger than the height, h₀, needed for a slug to be stable. Properties of this “fully developed” pattern are discussed. A correlation for the frequency of slugging is suggested, which describes our data as well as the data from other laboratories for a wide range of conditions. The possibility is explored that there is a further increase of slug length beyond the “fully developed” condition because slugs slowly overtake one another.     

Thermodynamic laws and consistent Eulerian formulation of finite elastoplasticity with thermal effects

Recently it has been demonstrated that, on the basis of the separation D=D^e+D^p arising from the split of the stress power and two consistency criteria for objective Eulerian rate formulations, it is possible to establish a consistent Eulerian rate formulation of finite elastoplasticity in terms of the Kirchhoff stress and the stretching, without involving additional deformation-like variables labelled “elastic” or “plastic”. It has further been demonstrated that this consistent formulation leads to a simple essential structure implied by the work postulate, namely, both the normality rule for plastic flow D^p and the convexity of the yield surface in Kirchhoff stress space. Here, we attempt to place such an Eulerian formulation on the thermodynamic grounds by extending it to a general case with thermal effects, where the consistency requirements are treated in a twofold sense. First, we propose a general constitutive formulation based on the foregoing separation as well as the two consistency criteria. This is accomplished by employing the corotational logarithmic rate and by incorporating an exactly integrable Eulerian rate equation for D^e for thermo-elastic behaviour. Then, we study the consistency of the formulation with thermodynamic laws. Towards this goal, simple forms of restrictions are derived, and consequences are discussed. It is shown that the proposed Eulerian formulation is free in the sense of thermodynamic consistency. Namely, a Helmholtz free energy function in explicit form may be found such that the restrictions from the thermodynamic laws can be fulfilled with positive internal dissipation for arbitrary forms of constitutive functions included in the constitutive formulation. In particular, that is the case for the foregoing essential constitutive structure in the purely mechanical case. These results eventually lead to a complete, explicit constitutive theory for coupled fields of deformation, stress and temperature in thermo-elastoplastic solids at finite deformations.     

High-frequency cell vibrations and spatial skin effect in thick cascade junction with heavy concentrated masses

We study the asymptotic behavior of eigenvalues and eigenfunctions of the Laplacian in a 2D thick cascade junction with heavy concentrated masses. We present two-term asymptotic approximations, as ε→0$\epsilon \to 0$, for the eigenelements in the case of “slightly heavy”, “moderate heavy”, and “super heavy” concentrated masses. Asymptotics of high-frequency cell-vibrations are found as well.     

One, no one, and one hundred thousand crack propagation laws: A generalized Barenblatt and Botvina dimensional analysis approach to fatigue crack growth

Barenblatt and Botvina with elegant dimensional analysis arguments have elucidated that Paris’ power-law is a weak form of scaling, so that the Paris’ parameters C and m should not be taken as material constants. On the contrary, they are expected to depend on all the dimensionless parameters of the problem, and are really “constants” only within some specific ranges of all these. In the present paper, the dimensional analysis approach by Barenblatt and Botvina is generalized to explore the functional dependencies of m and C on more dimensionless parameters than the original Barenblatt and Botvina, and experimental results are interpreted for a wider range of materials including both metals and concrete. In particular, we find that the size-scale dependencies of m and C and the resulting correlation between C and m are quite different for metals and for quasi-brittle materials, as it is already suggested from the fact the fatigue crack propagation processes lead to m=2-5 in metals and m=10-50 in quasi-brittle materials. Therefore, according to the concepts of complete and incomplete self-similarities, the experimentally observed breakdowns of the classical Paris’ law are discussed and interpreted within a unified theoretical framework. Finally, we show that most attempts to address the deviations from the Paris’ law or the empirical correlations between the constants can be explained with this approach. We also suggest that “incomplete similarity” corresponds to the difficulties encountered so far by the “damage tolerant” approach which, after nearly 50 years since the introduction of Paris’ law, is still not a reliable calculation of damage, as Paris himself admits in a recent review.     

Counter-current gas–liquid flow in a vertical narrow channel—Liquid film characteristics and flooding phenomena

Results are reported of an experimental investigation of gas–liquid counter-current flow in a vertical rectangular channel with 10 mm gap, at rather short distances from liquid entry. Flooding experiments are carried out using air and various liquids (i.e., water, 1.5% and 2.5% aqueous butanol solutions) at liquid Reynolds numbers Re_L < 350. Visual observations and fast recordings suggest that the onset of flooding at low Re_L (<250) is associated with liquid entrainment from isolated waves, whereas “local bridging” is dominant at the higher Re_L examined in this study. Significant reduction of flooding velocities is observed with decreasing interfacial tension, as expected. Instantaneous film thickness measurements show that under conditions approaching flooding, a sharp increase of the mean film thickness, of mean wave amplitude and of the corresponding RMS values takes place. Film thickness power spectra provide evidence that by increasing gas flow the wave structure is significantly affected; e.g., the dominant wave frequency is drastically reduced. These data are complemented by similar statistical information from instantaneous wall shear stress measurements made with an electrochemical technique. Power spectra of film thickness and of shear stress display similarities indicative of the strong effect of waves on wall stress; additional evidence of the drastic changes in the liquid flow field near the wall due to the imposed gas flow, even at conditions below flooding, is provided by the RMS values of the wall stress. A simple model is presented for predicting the mean film thickness and mean wall shear stress under counter-current gas–liquid flow, below critical flooding velocities.     

A generalized Paris’ law for fatigue crack growth

An extension of the celebrated Paris law for crack propagation is given to take into account some of the deviations from the power-law regime in a simple manner using the Wöhler SN curve of the material, suggesting a more general “unified law”. In particular, using recent proposals by the first author, the stress intensity factor K(a) is replaced with a suitable mean over a material/structural parameter length scale Δa, the “fracture quantum”. In practice, for a Griffith crack, this is seen to correspond to increasing the effective crack length of Δa, similarly to the Dugdale strip-yield models. However, instead of including explicitly information on cyclic plastic yield, short-crack behavior, crack closure, and all other detailed information needed to eventually explain the SN curve of the material, we include directly the SN curve constants as material property. The idea comes as a natural extension of the recent successful proposals by the first author to the static failure and to the infinite life envelopes. Here, we suggest a dependence of this fracture “quantum” on the applied stress range level such that the correct convergence towards the Wöhler-like regime is obtained. Hence, the final law includes both Wöhler's and Paris’ material constants, and can be seen as either a generalized Wöhler's SN curve law in the presence of a crack or a generalized Paris’ law for cracks of any size.     

An atomistic investigation of the kinetics of detwinning

This paper presents a “first principles” atomistic study of the dynamics of detwinning in a shape-memory alloy. In order to describe the macroscopic motion of twin boundaries, the continuum theory of twinning must be provided with a “kinetic relation”, i.e. a relation between the driving force and the propagation speed. This kinetic relation is a macroscopic characterization of the underlying atomistic processes. The goal of the present atomistic study is to provide the continuum theory with this kinetic relation by extracting the essential macroscopic features of the dynamics of the atoms. It also aims to elucidate the mechanism underlying the process of detwinning.The material studied is stoichiometric nickel-manganese, and interatomic interactions are described using three physically motivated Lennard-Jones potentials. The effect of temperature and shear stress on detwinning — specifically on the rate of transformation from one variant of martensite to the other — is examined using molecular dynamics. An explicit formula for this (kinetic) relation is obtained by fitting an analytic expression to the simulation results. The numerical experiments also verify that transverse ledge propagation is the mechanism underlying twin-boundary motion. All calculations are carried out in a two-dimensional setting.     

Efficient field computation using Gaussian beams for both transmission and reception

An exact representation is presented for the field inside a sphere (the observation sphere) due to primary sources enclosed by a second sphere (the source sphere). The regions bounded by the two spheres have no common points. The field of the primary sources is expressed in terms of Gaussian beams whose branch-cut disks are all centered at the origin of the source sphere. The expansion coefficients for the standing spherical waves in the observation sphere are expressed in terms of the output of Gaussian-beam receivers, whose branch-cut disks are all centered at the origin of the observation sphere. In this configuration the patterns of the transmitting and receiving beams “multiply” to produce a higher directivity than is usually seen with Gaussian beams. The areas on the unit sphere, which must be covered by the transmitting and receiving disk normals to achieve a given accuracy, diminish as 1/(ka) for ka → ∞, where a is the disk radius and k is the wavenumber. This 1/(ka) behavior leads to a single-level method with O(N^3/2) complexity for computing matrix-vector multiplications in scattering calculations (N is the number of unknowns).