【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。更多还原

【Abstract】 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.更多还原