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First‐Principles Study on Stacking Fault Energy of Disordered γ-Fe1 − xMnx with Antiferromagnetic Configuration

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Abstract

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-Fe1-xMnx 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-Fe1 − xMnx

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Acknowledgements

The authors are grateful for support from the National Key R&D Program of China (2017YFB0703002) and the National Natural Science Foundation of China (51971127). We appreciate the High Performance Computing Center of Shanghai University and Beijing Computing Center for providing the computing resources and technical support.

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Authors and Affiliations

  1. State Key Laboratory of Advanced Special Steel, Shanghai Key Laboratory of Advanced Ferrometallurgy, School of Materials Science and Engineering, Shanghai University, Shanghai, 200444, China

    Xin Cui, Jinkai Wang, Hao Wang & Xiao-Gang Lu

  2. Materials Genome Institute, Shanghai University, Shanghai, 200444, China

    Xiao-Gang Lu

  3. Beijing Computing Center, Beijing, 100089, China

    Jun Jiang

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  1. Xin Cui
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  2. Jinkai Wang
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  3. Hao Wang
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Correspondence to Hao Wang.

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Cui, X., Wang, J., Wang, H. et al. First‐Principles Study on Stacking Fault Energy of Disordered γ-Fe1 − xMnx with Antiferromagnetic Configuration. Met. Mater. Int. 28, 1215–1223 (2022). https://doi.org/10.1007/s12540-021-01004-8

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