Diffusion-driven microstructure evolution in OpenCalphad
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In: Computational Materials Science, Vol. 175, 109236, 01.04.2020.
Research output: Journal contributions › Journal articles › Research › peer-review
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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 -