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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| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2025-06-01
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| Series: | Metals |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2075-4701/15/7/738 |
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| Summary: | 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. |
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| ISSN: | 2075-4701 |