Atomic‐Scale Study on Core–Shell Cu Precipitation in Steels: Atom Probe Tomography and Ab Initio Calculations

• DOI: 10.1002/srin.202400817
• Publication Date: 2024-12-20T06:53:54Z
• Authors: Xiao Shen; YiXu Wang; Zigan Xu; Bowen Zou; Enzo Liotti; Richard Dronskowski; Wenwen Song
• Keywords: Atom probe; Atomic units

In the present work, atomic interactions among Cu, Al, and Ni elements in body‐centered cubic (BCC) ‐iron matrix, focusing on formation mechanism of nano‐sized core–shell Cu precipitates, are investigated. this study, using a combination atom probe tomography, density‐functional theory (DFT) calculations, molecular dynamics simulations, insights into atomic‐scale migration tendencies these supersaturated solid solution surrounding precipitate martensite phase medium‐Mn steel provided. results, it is shown that Al atoms not expelled by but instead attracted to bcc‐iron forming stable co‐segregation outer shell. This effectively surrounds prevents its rapid growth, contributing improved mechanical properties. findings, theoretical method offered for developing Cu‐contaminated circular steels utilizing DFT calculations unravel bonding preferences assess potential precipitation around precipitates.