Effects of Fe solutes on the atomic configurations in <110> tilt grain boundaries and the shear deformation of CuFe alloys

HW Bao and QH Zhao and SH Yang and Y Li and F Ma, JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 38, 1842-1855 (2025).

DOI: 10.1016/j.jmrt.2025.07.292

The stability and mechanical properties of CuFe alloys are primarily dependent on the Fe alloying induced solid solution/segregation, which can modulate the local atomic structure of grain boundaries (GBs), and thus their motion. Herein, hybrid Monte Carlo and Molecular dynamics (MC/MD) simulations are performed to investigate the effects of random Fe solute atoms and segregated Fe clusters on the atomic configurations and shearing driven motion of <110> tilt GBs in CuFe alloy. It is found that Fe clusters with FCC structure tend to segregate into dissociated and undissociated GBs except twin boundaries (TBs), markedly influencing the local structure and strain distribution of GBs. Different shear deformation mechanisms and GB motion behaviors are evidenced, and GB migration is coupled with shear deformation, dislocation emission and stacking fault (SFs) extension from GB. Thermodynamically, both the random Fe solute atoms and Fe clusters could lower the energy barrier of dislocation nucleation, reaction and gliding from GBs, however, kinetically, they will also pin and drag dislocation gliding and SFs extension. The balancing between the thermodynamical and kinetical determine the GB motion behaviors. The results may contribute to the coupling design of alloying and GB engineering in nano-crystalline alloys.

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