Segregation behavior and embrittling effect of lanthanide La, Ce, Pr, and Nd at Σ3(111) tilt symmetric grain boundary in <i>α</i>-Fe<xref rid="cpb_28_12_126802fn1" ref-type="fn">*</xref><fn id="cpb_28_12_126802fn1"><label>*</label><p>Project supported by the National Natural Science Foundation of China (Grant No. U1867217), the National Science and Technology Major Project of the Ministry of Science and Technology of China (Grant No. 2019ZX06004009), and the China National Nuclear Corporation Centralized Research and Development Project (Grant No. FY18000120).</p></fn>

Segregation behavior and embrittling effect of lanthanide La, Ce, Pr, and Nd at Σ3(111) tilt symmetric grain boundary in α-Fe**

Project supported by the National Natural Science Foundation of China (Grant No. U1867217), the National Science and Technology Major Project of the Ministry of Science and Technology of China (Grant No. 2019ZX06004009), and the China National Nuclear Corporation Centralized Research and Development Project (Grant No. FY18000120).

Cao Jinli^{1, 2}, Yang Wen¹, He Xinfu^{1, †}

Computational models: (a) Σ3(111)[11¯0 ] tilt GB with 29 layers and (b) the Fe (111) free surface (FS) with 15 layers. The violet and blue spheres represent atoms on the (112¯ ) and (224¯ ) planes, respectively. The numbers here are used to denote different positions near the GB and surface.