Abstract

The ground state properties and generalized stacking fault energy (GSFE) of γ-Fe–Mn alloys with different Mn concentrations are calculated by ab initio simulation. The calculation results of intrinsic stacking fault energies (ISFE) show that Mn atoms have a significant short-range effect on the ISFE; the parabolic relationship between ISFE and Mn atom concentration of antiferromagnetic (AFM) Fe–Mn alloys is explained by the cohesive energy and density of states (DOS) of the alloys. AFM increases ISFE of γ-Fe–Mn alloys compared to non-magnetic (NM). The importance of considering magnetic interactions in ISFE of γ-Fe–Mn alloys is proven and it is very significant to study the deformation behavior of medium manganese steel.

Graphic Abstract

We have investigated the stacking fault energy of antiferromagnetic γ-Fe–Mn alloys and proved that that magnetism has an important influence on stacking fault energy in γ-Fe–Mn alloys. We have confirmed the parabolic relationship between ISFE and Mn atom concentration of AFM-Fe–Mn alloys can be explained by the cohesive energy and DOS of the alloys.

中文翻译：

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γ-Fe-Mn合金堆垛层错能的第一性原理研究

摘要

通过从头计算，计算了不同锰浓度的γ-Fe-Mn合金的基态性质和广义堆垛层错能（GSFE）。本征堆垛层错能（ISFE）的计算结果表明，Mn原子对ISFE具有显着的短程影响。反铁磁（AFM）Fe-Mn合金的ISFE与Mn原子浓度之间的抛物线关系由合金的内聚能和态密度（DOS）解释。与非磁性（NM）相比，原子力显微镜（AFM）可提高γ-Fe-Mn合金的ISFE。已经证明了在γ-Fe-Mn合金的ISFE中考虑磁相互作用的重要性，这对研究中锰钢的变形行为非常重要。

图形摘要

我们研究了反铁磁γ-Fe-Mn合金的堆垛层错能，并证明了磁性对γ-Fe-Mn合金的堆垛层错能具有重要影响。我们已经确认ISFE和AFM-Fe-Mn合金中Mn原子浓度之间的抛物线关系可以用合金的内聚能和DOS来解释。