The Structure of Uniform Discrete Defective Crystals

In the continuum context, a uniform crystal has dislocation density tensor constant in space. A simple iteration procedure generates an infinite set of points which is associated with uniform defective crystals. When certain necessary conditions are satisfied, there is a minimum (non-zero) separation of points in this set, so the set is discrete. We describe the structure of such sets explicitly, and show in particular that any such set is either a simple lattice or a 4-lattice.Paolo Cermelli was partially supported by the Italian MIUR grant ‘Modelli Matematici per la Scienza dei Materiali’.     

Micromechanical modeling of the elasto-viscoplastic behavior of semi-crystalline polymers

A micromechanically based constitutive model for the elasto-viscoplastic deformation and texture evolution of semi-crystalline polymers is developed. The model idealizes the microstructure to consist of an aggregate of two-phase layered composite inclusions. A new framework for the composite inclusion model is formulated to facilitate the use of finite deformation elasto-viscoplastic constitutive models for each constituent phase. The crystalline lamellae are modeled as anisotropic elastic with plastic flow occurring via crystallographic slip. The amorphous phase is modeled as isotropic elastic with plastic flow being a rate-dependent process with strain hardening resulting from molecular orientation. The volume-averaged deformation and stress within the inclusions are related to the macroscopic fields by a hybrid interaction model. The uniaxial compression of initially isotropic high density polyethylene (HDPE) is taken as a case study. The ability of the model to capture the elasto-plastic stress-strain behavior of HDPE during monotonic and cyclic loading, the evolution of anisotropy, and the effect of crystallinity on initial modulus, yield stress, post-yield behavior and unloading-reloading cycles are presented.     

A model framework for anisotropic damage coupled to crystal (visco)plasticity

We develop a model framework for anisotropic damage coupled to crystal (visco)plasticity, which is based on the concept of a fictitious (undamaged) configuration. The theoretical setting is that of finite strains, which is natural when studying crystal inelasticity even in the case of actual small strains. It turns out that the evolution law for damage, which reflects degradation in the slip planes and which is the key new relation, bears strong resemblance with the inelastic flow rule. Some numerical results showing qualitatively the anisotropic development of damage concludes the paper.     

Coupling between experimental measurements and polycrystal finite element calculations for micromechanical study of metallic materials

This paper presents a methodology for multiscale coupling between the morphology and texture of a microstructure as has been characterised experimentally, and the results of mechanical strain field analysis. This methodology is based on a coupling between experimental characterisation of the microstructure, in situ and/or ex situ mechanical tests, local strain field measurements performed at the grain scale, and finite element simulations. First, with orientation imaging microscopy, a map of the microstructure is generated that can be meshed. Then, finite element calculations are carried out on this mesh, using a constitutive law which takes into account the crystallographic orientation of each grain, as has been determined by the orientation imaging itself. These numerical results are then compared to the experimental strain field as obtained by digital image correlation at the scale of the grains.     

Lengthscale-dependent,elastically anisotropic,physically-based hcp crystal plasticity: Application to cold-dwell fatigue in Ti alloys

A crystal plasticity model for hcp materials is presented which is based on dislocation glide and pinning. Slip is assumed to occur on basal and prismatic systems, and dislocation pinning through the generation of geometrically necessary dislocations (GNDs). Elastic anisotropy and, through the coupling of GNDs with slip rate, physically-based lengthscale effects are included.     

Constitutive equations for martensitic reorientation and detwinning in shape-memory alloys

A crystal-inelasticity-based constitutive model for martensitic reorientation and detwinning in shape-memory alloys (SMAs) has been developed from basic thermodynamics principles. The model has been implemented in a finite-element program by writing a user-material subroutine. We perform two sets of finite-element simulations to model the behavior of polycrystalline SMAs: (1) The full finite-element model where each finite element represents a collection of martensitic microstructures which originated from within an austenite single crystal, chosen from a set of crystal orientations that approximates the initial austentic crystallographic texture. The macroscopic stress-strain responses are calculated as volume averages over the entire aggregate: (2) The Taylor model (J. Inst. Metals 62 (1938) 32) where an integration point in a finite element represents a material point which consist of sets of martensitic microstructures which originated from within respective austenite single-crystals. Here the macroscopic stress-strain responses are calculated through a homogenization scheme.Experiments in tension and compression were conducted on textured polycrystalline Ti-Ni rod initially in the martensitic phase by Xie et al (Acta Mater. 46 (1998) 1989). The material parameters for the constitutive model were calibrated by fitting the tensile stress-strain response from a full finite-element calculation of a polycrystalline aggregate to the simple tension experiment. With the material parameters calibrated the predicted stress-strain curve for simple compression is in very good accord with the corresponding experiment. By comparing the simulated stress-strain response in simple tension and simple compression it is shown that the constitutive model is able to predict the observed tension-compression asymmetry exhibited by polycrystalline Ti-Ni to good accuracy. Furthermore, our calculations also show that the macroscopic stress-strain response depends strongly on the initial martensitic microstructure and crystallographic texture of the material.We also show that the Taylor model predicts the macroscopic stress-strain curves in simple tension and simple compression reasonably well. Therefore, it may be used as a relatively inexpensive computational tool for the design of components made from shape-memory materials.     

Deformation and stress from in-pore drying-induced crystallization of salt

The deformation and the fracture of porous solids from internal crystallization of salt is explored in the framework of the thermodynamics of unsaturated brittle poroelasticity. In the first place the usual theory of crystal growth in confined conditions is further developed in order to include both the deformation and the drying of the porous solid. The thermodynamics reveals the existence of a dilation coefficient associated with the crystallization process, and provides a solute-crystal equilibrium condition which involves the relative humidity, the supersaturation, and the salt characteristics. This thermodynamic condition and the mechanical equilibrium of the solution-crystal interface combine to give the current crystallization pore radius. Upscaling this information at the macroscopic scale, and taking into account the salt mass supplied by the invading solution, the approach leads to a quantitative analysis of the role of the pore size distribution on the crystal growth under repeated imbibition-drying cycles. The deformation and the fracture of the porous solid from drying-induced crystallization are then considered in the context of brittle poroelasticity. The current unsaturated macroscopic poroelastic properties are upscaled from the microscopic elastic properties of the solid matrix and from the current liquid, crystal and gas saturations. The adoption of a fracture criterion based on the elastic energy that the solid matrix can ultimately store finally leads to the determination of how long a stone can resist repeated cycles of drying-induced crystallization of salt.     

Micellar Catalysis of Composite Reactions—The Effect of SDS Micelles and Premicelles on the Alkaline Fading of Crystal Violet and Malachite Green

ABSTRACT

The effect of SDS micelles and premicelles on the reversible alkaline fading reactions of crystal violet and malachite green were studied. Micellar and premicellar catalysis models for 1-1 type reversible reactions were proposed. The rate constants of forward and backward reactions and equilibrium constants of these reversible alkaline fading reactions in SDS micellar solutions were obtained from a micellar catalytic model. Under the premicellar condition the average number of SDS molecules per substrate molecule with n surfactant molecules was obtained from a premicellar catalytic model. The results indicated that both SDS micelles and premicelles exhibited an inhibiting effect on the forward reaction, while they exhibited an accelerating effect on the backward reaction. These results can reasonably be accounted for in terms of electrostatic interactions.