Precipitation in Al-Zr-Sc alloys: a comparison between kinetic Monte Carlo, cluster dynamics and classical nucleation theory

Zr and Sc precipitate in aluminum alloys to form the Al\_3Zr\_xSc\_{1-x} compound which, for low supersaturations of the solid solution, exhibits the L1\_2 structure. The aim of the present study is to model at an atomic scale the kinetics of precipitation and to build mesoscopic models so as to extend the range of supersaturations and annealing times that can be simulated up to values of practical interest. In this purpose, we use some ab initio calculations and experimental data to fit an Ising type model describing thermodynamics of the Al-Zr-Sc system. Kinetics of precipitation are studied with a kinetic Monte Carlo algorithm based on an atom-vacancy exchange mechanism. Cluster dynamics is then used to model at a mesoscopic scale all the different stages of homogeneous precipitation in the two binary Al-Zr and Al-Sc alloys. This technique correctly manages to reproduce both the kinetics of precipitation simulated with kinetic Monte Carlo as well as experimental observations. Focusing on the nucleation stage, it is shown that classical theory well applies as long as the short range order tendency of the system is considered. This allows us to propose an extension of classical nucleation theory for the ternary Al-Zr-Sc alloy.Comment: submitted for publication in "Solid-Solid Phase Transformations in Inorganic Materials", edited by TMS, 200

Spots & stripes: pleomorphic patterning of stem cells via p-ERK-depenendent cell chemotaxis shown by feather morphogenesis & mathematical simulation

A key issue in stem cell biology is the differentiation of homogeneous stem cells towards different fates which are also organized into desired configurations. Little is known about the mechanisms underlying the process of periodic patterning. Feather explants offer a fundamental and testable model in which multi-potential cells are organized into hexagonally arranged primordia and the spacing between primordia. Previous work explored roles of a Turing reaction–diffusion mechanism in establishing chemical patterns. Here we show that a continuum of feather patterns, ranging from stripes to spots, can be obtained when the level of p-ERK activity is adjusted with chemical inhibitors. The patterns are dose-dependent, tissue stage-dependent, and irreversible. Analyses show that ERK activity-dependent mesenchymal cell chemotaxis is essential for converting micro-signaling centers into stable feather primordia. A mathematical model based on short-range activation, long-range inhibition, and cell chemotaxis is developed and shown to simulate observed experimental results. This generic cell behavior model can be applied to model stem cell patterning behavior at large

Two-Level discretization techniques for ground state computations of Bose-Einstein condensates

This work presents a new methodology for computing ground states of Bose-Einstein condensates based on finite element discretizations on two different scales of numerical resolution. In a pre-processing step, a low-dimensional (coarse) generalized finite element space is constructed. It is based on a local orthogonal decomposition and exhibits high approximation properties. The non-linear eigenvalue problem that characterizes the ground state is solved by some suitable iterative solver exclusively in this low-dimensional space, without loss of accuracy when compared with the solution of the full fine scale problem. The pre-processing step is independent of the types and numbers of bosons. A post-processing step further improves the accuracy of the method. We present rigorous a priori error estimates that predict convergence rates H^3 for the ground state eigenfunction and H^4 for the corresponding eigenvalue without pre-asymptotic effects; H being the coarse scale discretization parameter. Numerical experiments indicate that these high rates may still be pessimistic.Comment: Accepted for publication in SIAM J. Numer. Anal., 201