Christian Doppler Laboratory

          Early Stages of Precipitation

Christian Doppler Laboratory

          Early Stages of Precipitation

 

 

Project manager: Peter Lang

 

The aim of this project is the fundamental research of precipitation sequences using the software program MatCalc.

MatCalc stands for “Materials Calculator” and it is a software package for computer simulation of the kinetics of microstructural processes.

This tool allows calculating multi-component precipitation kinetics in equilibrium and non-equilibrium thermodynamic situations. Different heat treatments of complex materials are investigated to determine the influence of:

 

•  Temperature dependence of young´s modulus

•  Poisson´s ratio

•  Dislocation density

•  Interfacial energy

•  Volumetric misfit

•  Quenched-in vacancies

 

of the matrix phase and the precipitates.

 

The current work focuses on the interfacial energy of the precipitates and the treatment of the interfacial energy size correction and the diffuse interface correction in the software package MatCalc. Based on experimental data and well investigated precipitation sequences including metastable phases he is optimizing the thermodynamic and kinetic parameters of the computational simulation.

In the near future, the investigations will extend to Monte Carlo simulations of precipitate nucleation, where the question of how the critical nuclei are constituted will be of basic interest. For this investigation, the Monte Carlo simulation module of MatCalc will be utilized. It is hoped that the Monte Carlo simulations will help clarifying questions in the nucleation process and that these results aid in improving the description of nucleation in continuums-mechanic framework of Classical Nucleation Theory.