Topological grain boundary segregation transitions

IF 44.7 1区综合性期刊 Q1 MULTIDISCIPLINARY SCIENCES

Science Pub Date : 2024-10-24 DOI:10.1126/science.adq4147

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

引用次数: 0

Abstract

Engineering the structure of grain boundaries (GBs) by solute segregation is a promising strategy to tailor the properties of polycrystalline materials. Solute segregation triggering phase transitions at GBs has been suggested theoretically to offer different pathways to design interfaces, but an understanding of their intrinsic atomistic nature is missing. We combined atomic resolution electron microscopy and atomistic simulations to discover that iron segregation to GBs in titanium stabilizes icosahedral units (“cages”) that form robust building blocks of distinct GB phases. Owing to their five-fold symmetry, the iron cages cluster and assemble into hierarchical GB phases characterized 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 iron at the GB that is accommodated by the phase transitions.

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拓扑晶界偏析转变。

通过溶质偏析对晶界（GBs）结构进行设计，是调整多晶材料特性的一种很有前途的策略。理论上，在晶界处引发相变的溶质偏析为界面设计提供了不同的途径，但人们对其内在的原子学性质还缺乏了解。我们将原子分辨率电子显微镜和原子模拟相结合，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。由于其五重对称性，铁笼聚集并组装成分层的 GB 相，其特征是组成二十面体单元的数量和排列方式各不相同。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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来源期刊

Science 综合性期刊-综合性期刊

CiteScore

61.10

自引率

0.90%

发文量

审稿时长

2.1 months

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