Lawrence Livermore National Laboratory

The goal of this activity is to use a mesoscale model to predict and characterize microstructural features of materials in terms of precipitates, grain boundaries, and dislocation network as functions of process parameters. This specific activity will provide microstructure input data to upscale modeling as a function of process parameters as needed for the effective medium and performance modeling. A sensitivity analysis (or UQ) will be applied to identify the critical parameters of this mesoscale modeling. We will make use of the coarse-grained phase-field mesoscale AMPE code (Dorr et al.: 2010) that requires, in the framework of the CALPHAD methodology (Turchi et al.: 2007), the following input as functions of alloy composition and temperature: (1) thermodynamic driving force, (2) species mobilities (diffusion coefficients), and (3) temperature-time-transformation diagrams.

Modeling approach

  • Ab initio and CALPHAD modeling
  • Phase-field modeling (AMPE) to cover time scale of fractions of a second and length scales of hundreds of microns
Contact: Jean-Luc Fattebert

Click for Microstructure Model

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