Topological grain boundary segregation transitions

Vivek Devulapalli, Enze Chen, Tobias Brink, Timofey Frolov, Christian H. Liebscher
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Abstract

Engineering structure of grain boundaries (GBs) by solute segregation is a promising strategy to tailor the properties of polycrystalline materials. Theoretically it has been suggested that solute segregation can trigger phase transitions at GBs offering novel pathways to design interfaces. However, an understanding of their intrinsic atomistic nature is missing. Here, we combine atomic resolution electron microscopy atomistic simulations to discover that iron segregation to GBs in titanium stabilizes icosahedral units (cages) that form robust building blocks of distinct GB phases. Due to their five-fold symmetry, the Fe cages cluster and assemble into hierarchical GB phases characterised by a different number and arrangement of the constituent icosahedral units. Our advanced GB structure prediction algorithms and atomistic simulations validate the stability of these observed phases and the high excess of Fe at the GB that is accommodated by the phase transitions.
拓扑晶界偏析转变
通过溶质偏析对晶界(GBs)结构进行工程化设计,是调整多晶材料性能的一项重要策略。从理论上讲,溶质偏析可以引发 GBs 的相变,为界面设计提供了新的途径。然而,我们对它们的原子本质还缺乏了解。在这里,我们结合原子分辨率电子显微镜原子模拟发现,铁偏析到钛中的 GB 会稳定二十面体单元(笼),从而形成不同 GB 相的稳健构件。由于铁笼具有五折对称性,因此铁笼会聚集并组装成具有不同二十面体单元数量和排列特征的分层 GB 相。我们先进的 GB 结构预测算法和原子模拟验证了这些观察到的相的稳定性,以及相变所容纳的 GB 处铁的高过量。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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