During aging of Fe-Cu-based ferritic steels when the nano-sized Cu-rich particles precipitate, the partitioning trends of the alloying elements in the bcc Fe/bcc Cu system and the corresponding effects on the interface are of crucial importance for understanding the evolution of the composition, morphology and transformation of Cu-rich particles. The formation energies and partitioning energies of the alloying elements, i.e., Al, Si, Ti, V, Cr, Mn, Co, Ni, Nb and Mo, in the system of bcc Fe matrix/bcc Cu precipitates and the effects of the alloying elements on the interfacial energy and bonding strength were systematically investigated based on the first-principles calculations. The results reveal that all the alloying elements prefer to partition to the bcc Fe matrix, although the formation energies of Al, Si, Ti and Ni are negative in the bcc Cu phase. Among the investigated alloying elements, Al, Si, Ti, Mn, Ni and Nb exhibit preferences to segregate to the bcc Fe/bcc Cu interface, while the effects of these six alloying elements on the interfacial energy and Griffith work of the interface are different. The segregation of Al increases the interfacial energy while those of Si, Ti, Mn, Ni and Nb exhibit the opposite effect. Furthermore, Al, Ti, Mn, Ni and Nb at their favorable segregation sites increase the Griffith work of the interface while Si plays an opposite role.

在Fe-Cu基铁素体钢的时效过程中，当富集纳米尺寸的Cu颗粒析出时，bcc Fe / bcc Cu体系中合金元素的分配趋势以及对界面的相应影响对于理解该元素至关重要。富铜颗粒的组成，形态和相变的演变。合金元素的形成能和分配能，即基于bcc Fe基体/ bcc Cu析出物体系中的Al，Si，Ti，V，Cr，Mn，Co，Ni，Nb和Mo，系统地研究了合金元素对界面能和结合强度的影响第一性原理计算。结果表明，尽管在bcc Cu相中Al，Si，Ti和Ni的形成能为负，但所有合金元素都倾向于分配到bcc Fe基体中。在研究的合金元素中，Al，Si，Ti，Mn，Ni和Nb倾向于偏析到bcc Fe / bcc Cu界面，而这六种合金元素对界面能和格里菲斯功的影响是不同的。Al的偏析增加了界面能，而Si，Ti，Mn，Ni和Nb则表现出相反的作用。此外，Al，Ti，Mn，