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A general kinetic framework for dislocation mobility derived from probabilistic cellular automaton simulations of the kink-pair mechanism

Dislocation mobility laws are essential components of dislocation-density-based crystal plasticity models. For dislocations governed by the kink-pair mechanism, however, existing formulations are typically limited to specific regimes due to the com plex interplay between stochastic kink-pair nucleation and lateral kink migration. In this work, we develop a general kinetic framework that expresses the average dislocation velocity as a function of mechanism-level variables: positive/negative kink pair nucleation rates, kink migration velocity, dislocation segment length, critical kink-pair width, and kink height. Probabilis tic cellular automaton simulations are used to capture the behavior of conceptual dislocation segments between the limiting conditions of migration outpacing nucleation on the one end and nucleation outpacing migration on the other. An elemen tary functional form that captures the system dynamics is suggested and fitted against the simulation results. This framework remains valid for arbitrary combinations of the six variables and is, therefore, compatible with any admissible constitutive re lations that describe their stress and temperature dependence. Comparisons with established approaches and experimental results confirm the robustness and physical consistency of the formulation, making it broadly applicable to material systems in which dislocation motion is governed by the kink-pair mechanism.

36 MATERIALS SCIENCE

Spatial Autocatalytic Dynamics: An Approach to Modeling Prebiotic Evolution

This paper addresses the origin of robust and evolvable metabolic functions, and the conditions under which it took place. We propose that spatial considerations, traditionally ignored, are essential to answering these important questions in prebiotic evolution. Our probabilistic cellular automaton model, based on work on autocatalytic metabolisms by Eigen, Kauffman, and others, has biologically interesting dynamical behavior that is missed if spatial extension is ignored.

Stassinopoulos, Dimitris

Stochastic Simulation of Mudcrack Damage Formation in an Environmental Barrier Coating

The FEAMAC/CARES program, which integrates finite element analysis (FEA) with the MAC/GMC (Micromechanics Analysis Code with Generalized Method of Cells) and the CARES/Life (Ceramics Analysis and Reliability Evaluation of Structures / Life Prediction) programs, was used to simulate the formation of mudcracks during the cooling of a multilayered environmental barrier coating (EBC) deposited on a silicon carbide substrate. FEAMAC/CARES combines the MAC/GMC multiscale micromechanics analysis capability (primarily developed for composite materials) with the CARES/Life probabilistic multiaxial failure criteria (developed for brittle ceramic materials) and Abaqus (Dassault Systèmes) FEA. In this report, elastic modulus reduction of randomly damaged finite elements was used to represent discrete cracking events. The use of many small-sized low-aspect-ratio elements enabled the formation of crack boundaries, leading to development of mudcrack-patterned damage. Finite element models of a disk-shaped three-dimensional specimen and a twodimensional model of a through-the-thickness cross section subjected to progressive cooling from 1,300 °C to an ambient temperature of 23 °C were made. Mudcrack damage in the coating resulted from the buildup of residual tensile stresses between the individual material constituents because of thermal expansion mismatches between coating layers and the substrate. A two-parameter Weibull distribution characterized the coating layer stochastic strength response and allowed the effect of the Weibull modulus on the formation of damage and crack segmentation lengths to be studied. The spontaneous initiation of cracking and crack coalescence resulted in progressively smaller mudcrack cells as cooling progressed, consistent with a fractal-behaved fracture pattern. Other failure modes such as delamination, and possibly spallation, could also be reproduced. The physical basis assumed and the heuristic approach employed, which involves a simple stochastic cellular automaton methodology to approximate the crack growth process, are described. The results ultimately show that a selforganizing mudcrack formation can derive from a Weibull distribution that is used to describe the stochastic strength response of the bulk brittle ceramic material layers of an EBC.

Nemeth, Noel N.