TY - JOUR

T1 - Modeling solute drag during austenite–ferrite transformation with ab initio binding energies

AU - Bloder, Bernhard Franz

AU - Scheiber, Daniel

AU - Raninger, Peter

AU - Ecker, Werner

AU - Antretter, Thomas

N1 - Publisher Copyright: © 2024 The Authors

PY - 2024/5/17

Y1 - 2024/5/17

N2 - The solute drag effect can have a considerable impact on the austenite to ferrite transformation. Most models describing the solute drag effect require knowledge of solute binding energies, which due to lack of accurate data typically are treated as fit parameters. In this study we use density functional theory (DFT) calculations to estimate the effective binding energies of the substitutional alloying elements in an ultra low carbon steel. For the first time these energies are used to calculate the solute drag effect considering site competition for the austenite to ferrite phase transformation. The depletion of elements in solid solution as a result from precipitation is computed and the solute drag contribution of each element is calculated. Comparison of the binding energies with the resulting solute drag effect to literature data shows reasonable agreement. The outlined approach points the way to future alloy development based on interface-controlled integrated computational materials engineering. Another field of application is given by the circular economy driven transition in the steel industry from the BF/BOF- to the EAF-based production route with increased utilization of scrap material introducing new tramp elements.

AB - The solute drag effect can have a considerable impact on the austenite to ferrite transformation. Most models describing the solute drag effect require knowledge of solute binding energies, which due to lack of accurate data typically are treated as fit parameters. In this study we use density functional theory (DFT) calculations to estimate the effective binding energies of the substitutional alloying elements in an ultra low carbon steel. For the first time these energies are used to calculate the solute drag effect considering site competition for the austenite to ferrite phase transformation. The depletion of elements in solid solution as a result from precipitation is computed and the solute drag contribution of each element is calculated. Comparison of the binding energies with the resulting solute drag effect to literature data shows reasonable agreement. The outlined approach points the way to future alloy development based on interface-controlled integrated computational materials engineering. Another field of application is given by the circular economy driven transition in the steel industry from the BF/BOF- to the EAF-based production route with increased utilization of scrap material introducing new tramp elements.

KW - Circular economy

KW - DFT

KW - Grain boundary

KW - Phase transformation

KW - Site competition

KW - Solute drag

KW - Tramp elements

UR - http://www.scopus.com/inward/record.url?scp=85194396629&partnerID=8YFLogxK

U2 - 10.1016/j.mtla.2024.102128

DO - 10.1016/j.mtla.2024.102128

M3 - Article

AN - SCOPUS:85194396629

VL - 36.2024

JO - Materialia

JF - Materialia

SN - 2589-1529

IS - August

M1 - 102128

ER -