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cond-mat.mtrl-sci2026
DFT and MLIP study of solute segregation to coherent and semi-coherent α-Fe/FeC interfaces
Amin Reiners-Sakic, Ronald Schnitzer, David Holec
Solute segregation to interfaces significantly impacts material behavior. A large majority of theoretical works focus on grain boundaries and coherent interfaces. Studies on semi-c…
cond-mat.mtrl-sci2024
Interplay between alloying and tramp element effects on temper embrittlement in bcc iron: DFT and thermodynamic insights
Amin Sakic, Ronald Schnitzer, David Holec
The details of the temper embrittlement mechanism in steels caused by impurities are unknown. Especially from an atomistic point of view, there are still open questions regarding t…