TY - JOUR

T1 - Diffusion-driven microstructure evolution in OpenCalphad

AU - Herrnring, Jan

AU - Sundman, Bo

AU - Klusemann, Benjamin

PY - 2020/4/1

Y1 - 2020/4/1

N2 - The diffusion process in multicomponent alloys has a significant influence on the evolution of the microstructure. The Calphad approach is a powerful method for describing the equilibrium state as well as the kinetics of non-equilibrium systems via the Gibbs energy. In this work, the principles of multicomponent diffusion theory are considered intensively, and an equation for the fluxes in the case of substitutional-interstitial diffusion is given for implementation. Additionally, the calculation of mobility matrices and thermodynamic factors is addressed. As an application case, substitutional diffusion is implemented in OpenCalphad and is used for calculating the growth rate for spherical precipitates from a supersaturated aluminum matrix. The growth rate has been integrated into the Kampmann–Wagner numerical model, which describes nucleation, growth, and coarsening for spherical precipitates. A AlMgZnCu alloy is considered, which has great significance in the field of materials processing.

AB - The diffusion process in multicomponent alloys has a significant influence on the evolution of the microstructure. The Calphad approach is a powerful method for describing the equilibrium state as well as the kinetics of non-equilibrium systems via the Gibbs energy. In this work, the principles of multicomponent diffusion theory are considered intensively, and an equation for the fluxes in the case of substitutional-interstitial diffusion is given for implementation. Additionally, the calculation of mobility matrices and thermodynamic factors is addressed. As an application case, substitutional diffusion is implemented in OpenCalphad and is used for calculating the growth rate for spherical precipitates from a supersaturated aluminum matrix. The growth rate has been integrated into the Kampmann–Wagner numerical model, which describes nucleation, growth, and coarsening for spherical precipitates. A AlMgZnCu alloy is considered, which has great significance in the field of materials processing.

KW - Engineering

KW - Bulk diffusion

KW - Calphad

KW - Mobility

KW - Precipitation

KW - Thermodynamic factor

UR - http://www.scopus.com/inward/record.url?scp=85077920384&partnerID=8YFLogxK

U2 - 10.1016/j.commatsci.2019.109236

DO - 10.1016/j.commatsci.2019.109236

M3 - Journal articles

AN - SCOPUS:85077920384

VL - 175

JO - Computational Materials Science

JF - Computational Materials Science

SN - 0927-0256

M1 - 109236

ER -