The stacking fault energy (SFE) of Fe-Mn alloys is studied by first-principles calculations with chemical disorder and order, nonmagnetic (NM) and antiferromagnetic (AFM) configurations. It is found that Mn atom has a short-range effect on both nonmagnetic and antiferromagnetic stacking faults (SF) plane. Mn atom reduces the intrinsic stacking fault energy (ISFE) and unstable stacking fault energy (USFE) when it is in the vicinity of the SF plane. Short-range effect is 42% in AFM configuration larger than 12.6% in NM configuration when Mn atom is on SF plane. The phenomenon of generalized stacking fault energy (GSFE) curve and short-range effect are investigated by topological analysis and electron structures respectively. Furthermore, the twinning tendency is proven to be stronger in AFM γ-FeMn with increasing Mn concentration than other deformation mechanisms.

Graphic Abstract

Stacking fault energy of disordered γ-Fe_1-xMn_x with antiferromagnetic configuration is calculated by VASP+SQS method. We analyze the “short-range effect” of Mn atom and illustrate the relationship between stacking fault energy and deformation mechanism in γ-Fe_1 − xMn_x

中文翻译：

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反铁磁构型的无序γ-Fe1-x Mn x堆垛层错能的第一性原理研究

通过具有化学无序和有序，非磁性（NM）和反铁磁性（AFM）构型的第一性原理计算，研究了Fe-Mn合金的堆垛层错能（SFE）。发现Mn原子对非磁性和反铁磁性堆叠缺陷（SF）平面均具有短程影响。Mn原子在SF平面附近时会减少固有堆垛层错能（ISFE）和不稳定堆垛层错能（USFE）。当Mn原子位于SF平面上时，AFM配置中的短程效应为42％，大于NM配置中的12.6％。分别通过拓扑分析和电子结构研究了广义堆垛层错能曲线（GSFE）和短程效应。此外，

图形摘要

利用VASP + SQS方法计算了具有反铁磁结构的无序γ-Fe1 _-x Mn _x的堆垛层错能。我们分析了Mn原子的“短程效应”，并阐明了堆垛层错能与γ-Fe1 _-x Mn _x中的变形机制之间的关系。