Molecular Dynamics Simulation of the Effect of B2-NiAl Phase Volume Fractions on Mechanical Properties and Deformation Mechanisms of Dual-Phase FeNiAl Alloys
In this study, the effects of B2-NiAl phase volume fractions (2–50%) on the mechanical properties and deformation mechanism of dual-phase FeNiAl alloys were systematically investigated by molecular dynamics simulation. A two-phase alloy atomic model with different B2 phase volume fractions was const...
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2025-06-01
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| Online Access: | https://www.mdpi.com/2075-4701/15/7/738 |
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| author | Wang Xiang Yachen Gui Xingchang Tang Xuefeng Lu Jie Sheng Zhijian Zhang Junqiang Ren |
| author_facet | Wang Xiang Yachen Gui Xingchang Tang Xuefeng Lu Jie Sheng Zhijian Zhang Junqiang Ren |
| author_sort | Wang Xiang |
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| description | In this study, the effects of B2-NiAl phase volume fractions (2–50%) on the mechanical properties and deformation mechanism of dual-phase FeNiAl alloys were systematically investigated by molecular dynamics simulation. A two-phase alloy atomic model with different B2 phase volume fractions was constructed. The simulation results show that when the volume fraction of the B2 phase is 3%, the alloy exhibits the best comprehensive mechanical properties. The strengthening is mainly due to the back stress field effect induced by the B2 phase. However, when the content of the B2 phase exceeds 5%, it will cause grain boundary stress concentration, resulting in a sharp decrease in the ductility of the alloy. Atomic-scale simulation analysis further reveals that low B2 content (3%) maintains grain boundary stability by inhibiting grain rotation, regulating superdislocation pairs and inverse boundary slip modes. This study provides a theoretical basis for the design of dual-phase alloys, reveals the cooperation mechanism of B2 and FCC, and has guiding significance for the development of high-strength and toughness Fe-based alloys. |
| format | Article |
| id | doaj-art-4dfa1a2f62654f13aede7ef9a3e08845 |
| institution | Kabale University |
| issn | 2075-4701 |
| language | English |
| publishDate | 2025-06-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Metals |
| spelling | doaj-art-4dfa1a2f62654f13aede7ef9a3e088452025-08-20T03:36:21ZengMDPI AGMetals2075-47012025-06-0115773810.3390/met15070738Molecular Dynamics Simulation of the Effect of B2-NiAl Phase Volume Fractions on Mechanical Properties and Deformation Mechanisms of Dual-Phase FeNiAl AlloysWang Xiang0Yachen Gui1Xingchang Tang2Xuefeng Lu3Jie Sheng4Zhijian Zhang5Junqiang Ren6No. 1 Steel Making and Rolling Plant, Hunan Valin Lianyuan Iron and Steel Co., Ltd., Loudi 417009, ChinaState Key Laboratory of Advanced Processing and Recycling of Non-Ferrous Metals, School of Materials Science and Engineering, Lanzhou University of Technology, Lanzhou 730050, ChinaState Key Laboratory of Advanced Processing and Recycling of Non-Ferrous Metals, School of Materials Science and Engineering, Lanzhou University of Technology, Lanzhou 730050, ChinaState Key Laboratory of Advanced Processing and Recycling of Non-Ferrous Metals, School of Materials Science and Engineering, Lanzhou University of Technology, Lanzhou 730050, ChinaState Key Laboratory of Advanced Processing and Recycling of Non-Ferrous Metals, School of Materials Science and Engineering, Lanzhou University of Technology, Lanzhou 730050, ChinaState Key Laboratory of Advanced Processing and Recycling of Non-Ferrous Metals, School of Materials Science and Engineering, Lanzhou University of Technology, Lanzhou 730050, ChinaState Key Laboratory of Advanced Processing and Recycling of Non-Ferrous Metals, School of Materials Science and Engineering, Lanzhou University of Technology, Lanzhou 730050, ChinaIn this study, the effects of B2-NiAl phase volume fractions (2–50%) on the mechanical properties and deformation mechanism of dual-phase FeNiAl alloys were systematically investigated by molecular dynamics simulation. A two-phase alloy atomic model with different B2 phase volume fractions was constructed. The simulation results show that when the volume fraction of the B2 phase is 3%, the alloy exhibits the best comprehensive mechanical properties. The strengthening is mainly due to the back stress field effect induced by the B2 phase. However, when the content of the B2 phase exceeds 5%, it will cause grain boundary stress concentration, resulting in a sharp decrease in the ductility of the alloy. Atomic-scale simulation analysis further reveals that low B2 content (3%) maintains grain boundary stability by inhibiting grain rotation, regulating superdislocation pairs and inverse boundary slip modes. This study provides a theoretical basis for the design of dual-phase alloys, reveals the cooperation mechanism of B2 and FCC, and has guiding significance for the development of high-strength and toughness Fe-based alloys.https://www.mdpi.com/2075-4701/15/7/738dual-phase FeNiAl alloyB2-NiAlmechanical propertiesdeformation mechanismmolecular dynamics |
| spellingShingle | Wang Xiang Yachen Gui Xingchang Tang Xuefeng Lu Jie Sheng Zhijian Zhang Junqiang Ren Molecular Dynamics Simulation of the Effect of B2-NiAl Phase Volume Fractions on Mechanical Properties and Deformation Mechanisms of Dual-Phase FeNiAl Alloys Metals dual-phase FeNiAl alloy B2-NiAl mechanical properties deformation mechanism molecular dynamics |
| title | Molecular Dynamics Simulation of the Effect of B2-NiAl Phase Volume Fractions on Mechanical Properties and Deformation Mechanisms of Dual-Phase FeNiAl Alloys |
| title_full | Molecular Dynamics Simulation of the Effect of B2-NiAl Phase Volume Fractions on Mechanical Properties and Deformation Mechanisms of Dual-Phase FeNiAl Alloys |
| title_fullStr | Molecular Dynamics Simulation of the Effect of B2-NiAl Phase Volume Fractions on Mechanical Properties and Deformation Mechanisms of Dual-Phase FeNiAl Alloys |
| title_full_unstemmed | Molecular Dynamics Simulation of the Effect of B2-NiAl Phase Volume Fractions on Mechanical Properties and Deformation Mechanisms of Dual-Phase FeNiAl Alloys |
| title_short | Molecular Dynamics Simulation of the Effect of B2-NiAl Phase Volume Fractions on Mechanical Properties and Deformation Mechanisms of Dual-Phase FeNiAl Alloys |
| title_sort | molecular dynamics simulation of the effect of b2 nial phase volume fractions on mechanical properties and deformation mechanisms of dual phase fenial alloys |
| topic | dual-phase FeNiAl alloy B2-NiAl mechanical properties deformation mechanism molecular dynamics |
| url | https://www.mdpi.com/2075-4701/15/7/738 |
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