Abstract The partitioning behavior of dual solutes at the antiphase domain boundary (APDB) in B2 intermetallic is studied by establishing a ternary BCC phase-field model of atomic-resolution. The influence factors doping concentration of the third alloying solute, temperature and lattice misfit strain are considered. The elemental co-distribution caused by the partitioning behavior is characterized by the topographic map of solute and micro deviation of concentration. Theoretical results reveal that the co-distribution is Ni segregation coupled with Al depletion and Fe segregation. At the microscopic level, the micro deviation level is confirmed to be strongly dependent on the magnitudes of Ni concentration, temperature and lattice misfit. At the atomic level, the micro deviation is heterogeneous. The mechanism, regular dependence, and heterogeneity of the elemental partitioning under three factors are revealed from the viewpoint of energy. This work provides a new perspective on understanding the origin of the partitioning behavior of constituent elements at the APDB in B2 intermetallics and will be beneficial to evaluate elemental distribution-APDB-properties in future FeAl-base superalloys design with multi alloying additions and the interface engineering.

中文翻译：

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B2金属间化合物反相畴边界处双溶质的分配行为：微观相场研究

摘要 通过建立原子分辨率的三元BCC相场模型，研究了B2金属间化合物中双溶质在反相畴界(APDB)处的分配行为。考虑了第三合金溶质的掺杂浓度、温度和晶格错配应变的影响因素。由分配行为引起的元素共分布以溶质的地形图和浓度的微偏差为特征。理论结果表明，共分布是Ni偏析与Al耗尽和Fe偏析。在微观层面，微偏差水平被证实强烈依赖于 Ni 浓度、温度和晶格失配的大小。在原子水平上，微偏差是异质的。机制，规律的依赖，从能量的角度揭示了三个因素下元素分配的异质性。这项工作为理解 B2 金属间化合物中 APDB 中组成元素分配行为的起源提供了一个新的视角，并将有利于评估未来具有多合金添加物的 FeAl 基高温合金设计中的元素分布-APDB-特性和界面工程.