过渡金属元素与氧对钴晶界能与晶界强度作用的第一性原理研究  

Effects of transition metal elements and O on grain boundary energy and strength of Co by first-principles study

作　　者：陈有恒 王翠萍 黄翔[1] 杨琛 韩佳甲 刘兴军 You-heng CHEN;Cui-ping WANG;Xiang HUANG;Chen YANG;Jia-jia HAN;Xing-jun LIU(Fujian Provincial Key Laboratory of Materials Genome,College of Materials,Xiamen University,Xiamen 361005,China;Xiamen Key Laboratory of High Performance Metals and Materials,Xiamen University,Xiamen 361005,China;Institute of Materials Genome and Big Data,Harbin Institute of Technology,Shenzhen 518055,China)

机构地区：[1]厦门大学材料学院福建省材料基因工程重点实验室,厦门361005 [2]厦门大学厦门市高性能金属材料重点实验室,厦门361005 [3]哈尔滨工业大学材料基因与大数据研究院,深圳518055

出　　处：《Transactions of Nonferrous Metals Society of China》2023年第8期2428-2438,共11页中国有色金属学报（英文版）

基　　金：supported by the Key-Area Research and Development Program of Guangdong Province,China(No.2019B010943001);the National Natural Science Foundation of China(No.51831007)。

摘　　要：以Co的Σ5(210)[001]晶界为模型,基于第一性原理研究过渡金属元素与氧对钴晶界能与晶界强度的影响。定量分析过渡金属在晶界处的偏析,揭示晶界能与原子半径之间的负相关关系。结果表明,溶质和晶界处基体原子之间的相互作用影响晶界强度。其中,Re、W、Os、Cr、Tc、Mo、Ir、Ta、Zr、Ru、Nb、V、Rh、Pt、Pd和Ni能显著强化晶界,而其他过渡金属会弱化晶界。特别地,Cr、Hf、Ta、W、Re、Os、Ir和Pt能有效缓解O原子引起的晶界弱化。Considering the Σ5(210)[001]grain boundary of Co as a model,the influence of transition metals and their coupling with O on the grain boundary energy and strength was investigated by a first-principles-based study.Quantitative characterization was used to explain the transition metal segregation at the grain boundary,and the negative correlation between grain boundary energy and atomic radius was revealed.It has been found that the interaction between the solute and the host atoms at the grain boundary affects the grain boundary strength.Re,W,Os,Cr,Tc,Mo,Ir,Ta,Zr,Ru,Nb,V,Rh,Pt,Pd,and Ni can significantly strengthen the grain boundary,while other transition metals have a weakening effect on the grain boundary.In particular,Cr,Hf,Ta,W,Re,Os,Ir,and Pt can effectively alleviate the weakening of the grain boundary caused by O atoms.

关 键 词：过滤金属元素 氧 钴基高温合金 第一性原理计算 偏析 晶界能 晶界强度 

分 类 号：TG132.3[一般工业技术—材料科学与工程]