Abstract Grain boundary (GB) segregation of solutes can significantly alter material properties, the effects of which have first been observed more than two hundred years ago. After an introduction that shortly summarizes the historic development of the study of segregation, this work conducts an investigation on the segregation tendencies of 27 alloying elements to an Au GB and a surface with first principles calculations, semi-empirical modelling, and a phenomenological model of segregation. The effect of alloying elements on GB cohesion are evaluated and both detrimental (Bi, Cl, As, K) and beneficial elements (Al and the 3d transition metals) for alloying are identified. By comparing to experimental results from over two centuries, the used methodology and the obtained results are validated. The main origin of the GB cohesion effect can be revealed, i.e. the size mismatch between alloying elements and Au.

中文翻译：

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金晶界的偏析和脆化

摘要 溶质的晶界 (GB) 偏析可以显着改变材料特性，其影响已在 200 多年前首次被观察到。在简要总结偏析研究的历史发展的介绍之后，这项工作通过第一性原理计算、半经验建模和现象学模型对 27 种合金元素对 Au GB 和表面的偏析趋势进行了调查。隔离。评估了合金元素对 GB 内聚力的影响，并确定了合金化的有害元素（Bi、Cl、As、K）和有益元素（Al 和 3d 过渡金属）。通过与两个多世纪的实验结果进行比较，验证了所使用的方法和获得的结果。