Density-based crystal plasticity : from the discrete to the continuum

Because of the enormous range of time and space scales involved in dislocation dynamics, plastic modeling at macroscale requires a continuous formulation. In this paper, we present a rigorous formulation of the transition between the discrete, where plastic flow is resolved at the scale of individual dislocations, and the continuum, where dislocations are represented by densities. First, we focus on the underlying coarse-graining procedure and show that the emerging correlation-induced stresses are scale-dependent. Each of these stresses can be expanded into the sum of two components. The first one depends on the local values of the dislocation densities and always opposes the sum of the applied stress and long-range mean field stress generated by the geometrically necessary dislocation (GND) density; this stress acts as a friction stress. The second component depends on the local gradients of the dislocation densities and is inherently associated to a translation of the elastic domain; therefore, it acts as a back-stress. We also show that these friction and back- stresses contain symmetry-breaking components that make the local stress experienced by dislocations to depend on the sign of their Burgers vector

Nucleation of Al3Zr and Al3Sc in aluminum alloys: from kinetic Monte Carlo simulations to classical theory

Zr and Sc precipitate in aluminum alloys to form the compounds Al3Zr and Al3Sc which for low supersaturations of the solid solution have the L12 structure. The aim of the present study is to model at an atomic scale this kinetics of precipitation and to build a mesoscopic model based on classical nucleation theory so as to extend the field of supersaturations and annealing times that can be simulated. We use some ab-initio calculations and experimental data to fit an Ising model describing thermodynamics of the Al-Zr and Al-Sc systems. Kinetic behavior is described by means of an atom-vacancy exchange mechanism. This allows us to simulate with a kinetic Monte Carlo algorithm kinetics of precipitation of Al3Zr and Al3Sc. These kinetics are then used to test the classical nucleation theory. In this purpose, we deduce from our atomic model an isotropic interface free energy which is consistent with the one deduced from experimental kinetics and a nucleation free energy. We test di erent mean-field approximations (Bragg-Williams approximation as well as Cluster Variation Method) for these parameters. The classical nucleation theory is coherent with the kinetic Monte Carlo simulations only when CVM is used: it manages to reproduce the cluster size distribution in the metastable solid solution and its evolution as well as the steady-state nucleation rate. We also find that the capillary approximation used in the classical nucleation theory works surprisingly well when compared to a direct calculation of the free energy of formation for small L12 clusters.Comment: submitted to Physical Review B (2004

Statistical Derivation of Basic Equations of Diffusional Kinetics in Alloys with Application to the Description of Diffusion of Carbon in Austenite

Basic equations of diffusional kinetics in alloys are statistically derived using the master equation approach. To describe diffusional transformations in substitution alloys, we derive the "quasi-equilibrium" kinetic equation which generalizes its earlier versions by taking into account possible "interaction renormalization" effects. For the interstitial alloys Me-X, we derive the explicit expression for the diffusivity D of an interstitial atom X which notably differs from those used in previous phenomenological treatments. This microscopic expression for D is applied to describe the diffusion of carbon in austenite basing on some simple models of carbon-carbon interaction. The results obtained enable us to make certain conclusions about the real form of these interactions, and about the scale of the "transition state entropy" for diffusion of carbon in austenite.Comment: 26 pages, 5 postscript figures, LaTe

Study of Damage Propagation at the Interface Localization-Delocalization Transition of the Confined Ising Model

The propagation of damage in a confined magnetic Ising film, with short range competing magnetic fields ($h$) acting at opposite walls, is studied by means of Monte Carlo simulations. Due to the presence of the fields, the film undergoes a wetting transition at a well defined critical temperature $T_w(h)$. In fact, the competing fields causes the occurrence of an interface between magnetic domains of different orientation. For $T T_w(h)$) such interface is bounded (unbounded) to the walls, while right at $T_w(h)$ the interface is essentially located at the center of the film. It is found that the spatio-temporal spreading of the damage becomes considerably enhanced by the presence of the interface, which act as a ''catalyst'' of the damage causing an enhancement of the total damaged area. The critical points for damage spreading are evaluated by extrapolation to the thermodynamic limit using a finite-size scaling approach. Furthermore, the wetting transition effectively shifts the location of the damage spreading critical points, as compared with the well known critical temperature of the order-disorder transition characteristic of the Ising model. Such a critical points are found to be placed within the non-wet phase.Comment: 22 pages, 13 figures include