Study on the Partitioning of Alloying Elements Between bcc-Fe Matrix and bcc-Cu Precipitates and the Corresponding Effects on the Precipitation Interface
Study on the Partitioning of Alloying Elements Between bcc-Fe Matrix and bcc-Cu Precipitates and the Corresponding Effects on the Precipitation Interface
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合金元素在bcc-Fe基体和bcc-Cu析出物之间的分配及其对析出界面的影响研究
DOI：
10.1007/s11661-020-05929-4
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发表时间：
2020-08
影响因子：
2.8
通讯作者：
Ren Huiping
中科院分区：
文献类型：
--
作者：
Gao Xueyun;Wang Haiyan;Ma Cainv;Xing Lei;Ren Huiping
Fe-Cu基铁素体钢时效过程中富Cu纳米粒子析出时，合金元素在bcc Fe/bcc Cu体系中的分配趋势及其对界面的影响对于理解富Cu纳米粒子的成分、形貌和转变的演变具有重要意义。合金元素的形成能和配分能，即，采用第一性原理计算方法，系统研究了Al、Si、Ti、V、Cr、Mn、Co、Ni、Nb和Mo等合金元素在bcc Fe基体/bcc Cu析出相体系中的作用，以及合金元素对界面能和结合强度的影响。结果表明，尽管Al、Si、Ti和Ni在体心立方Cu相中的形成能均为负值，但所有合金元素都倾向于向体心立方Fe基体中分配。在所研究的合金元素中，Al、Si、Ti、Mn、Ni和Nb表现出向bcc Fe/bcc Cu界面偏聚的倾向，但这6种合金元素对界面能和界面Griffith功的影响不同。Al的偏聚增加了界面能，而Si、Ti、Mn、Ni和Nb的偏聚则相反。此外，Al、Ti、Mn、Ni和Nb在其有利的偏聚位置处增加界面的Griffith功，而Si起相反的作用。
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.
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影响因子：
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作者：
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影响因子：
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