TY - JOUR

T1 - Modeling precipitation kinetics for multi-phase and multi-component systems using particle size distributions via a moving grid technique

AU - Herrnring, Jan

AU - Sundman, Bo

AU - Staron, Peter

AU - Klusemann, Benjamin

PY - 2021/8/15

Y1 - 2021/8/15

N2 - The collection and coupling of thermodynamic data following the Calphad framework is important for the computational alloy and process design. The microstructure and the precipitation kinetics have a significant influence on the microstructure and mechanical properties of multi-component alloys in solid state; therefore, it is essential to account for solid state phase transformations via thermo-chemical process simulations. In this work an efficient numerical scheme for a Kampmann-Wagner numerical (KWN) model, which takes into account multi-component nucleation and growth theories via the coupling to the open thermodynamic software-package OpenCalphad, is developed and implemented. By the usage of the Calphad approach, it becomes feasible to describe complex multi-component alloy systems. The developed KWN model can take into account effects resulting from the generation or annihilation of vacancies by an off-equilibrium diffusion constant. For the solution of the particle size distribution an efficient and flexible moving grid algorithm is elaborated, which provides a robust and adaptive solution scheme for the simulation of nucleation, growth, coarsening and reversion. The model is applied to simulate the precipitation kinetics of recently published in-situ anomalous small angle X-ray scattering experiments studying reversion of an AA7xxx alloy and the identified model can reproduce the essential characteristics of these reversion experiments over a wide temperature range.

AB - The collection and coupling of thermodynamic data following the Calphad framework is important for the computational alloy and process design. The microstructure and the precipitation kinetics have a significant influence on the microstructure and mechanical properties of multi-component alloys in solid state; therefore, it is essential to account for solid state phase transformations via thermo-chemical process simulations. In this work an efficient numerical scheme for a Kampmann-Wagner numerical (KWN) model, which takes into account multi-component nucleation and growth theories via the coupling to the open thermodynamic software-package OpenCalphad, is developed and implemented. By the usage of the Calphad approach, it becomes feasible to describe complex multi-component alloy systems. The developed KWN model can take into account effects resulting from the generation or annihilation of vacancies by an off-equilibrium diffusion constant. For the solution of the particle size distribution an efficient and flexible moving grid algorithm is elaborated, which provides a robust and adaptive solution scheme for the simulation of nucleation, growth, coarsening and reversion. The model is applied to simulate the precipitation kinetics of recently published in-situ anomalous small angle X-ray scattering experiments studying reversion of an AA7xxx alloy and the identified model can reproduce the essential characteristics of these reversion experiments over a wide temperature range.

KW - Aluminum alloys

KW - Kampmann-Wagner numerical model

KW - Moving grid technique

KW - OpenCalphad

KW - Precipitation kinetics

KW - Engineering

UR - http://www.scopus.com/inward/record.url?scp=85108661346&partnerID=8YFLogxK

U2 - 10.1016/j.actamat.2021.117053

DO - 10.1016/j.actamat.2021.117053

M3 - Journal articles

AN - SCOPUS:85108661346

VL - 215

JO - Acta Materialia

JF - Acta Materialia

SN - 1359-6454

M1 - 117053

ER -