Segregation and embrittlement of gold grain boundaries

被引：17

作者：

Scheiber, Daniel ^{[1
]}

机构：

[1] Mat Ctr Leoben Forsch GmbH, Roseggerstr 12, A-8700 Leoben, Austria

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2021年 / 187卷

关键词：

Grain boundary segregation; First principles calculations; Mechanical properties; Eshelby model; Experimental validation; TOTAL-ENERGY CALCULATIONS; FCC METALS; COHESION; NI; IMPURITIES; FRACTURE; ELEMENTS; MOLYBDENUM; PHOSPHORUS; MECHANISM;

D O I：

10.1016/j.commatsci.2020.110110

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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.

引用

页数：7

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