Abstract
ABSTRACTDespite their wide presence in hcp metals, incoherent tilt grain boundaries (ITGBs) are rarely studied. In this work, first-principles calculations were combined with atomic-resolution HAADF-STEM analyses to investigate the structure and formation of one special type ITGB in an Mg-Gd alloy featured with a unique Gd-rich cluster segregation pattern. Our results suggested this ITGB as a mirror-glide boundary formed by gliding the atoms along [] of a {}<> coherent twin boundary due to its interaction with stacking faults. The ITGB can be further stabilized by partial-column Gd substitution, leading to the observed unique segregation pattern.
Highlights
Grain boundaries (GBs), as a major microstructure feature, play important roles in the functions and performances of polycrystalline metals [1]
Unique segregation patterns of Gd atoms were often associated with these incoherent tilt grain boundaries (ITGBs)
Our results suggested that this ITGB structure can be more energy-favored than its coherent twin boundaries (CTBs) counterpart even without Gd segregation
Summary
Grain boundaries (GBs), as a major microstructure feature, play important roles in the functions and performances of polycrystalline metals [1]. Theoretical studies to date have been all limited to a single column of solute atom segregation to twin boundaries or symmetric tilt boundaries [6,8–10,21]. The mirror-glide model c is more energy-favored to form, and can be more suitable for describing the ITGB structure.
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