Structural Phase Transition of Single-Crystalline Iron under Shock Loading along the [110] Direction: Molecular Dynamics Simulations Based on Different Potential Functions

WU Meiqi; ZHAN Jinhui; LI Jiangtao; WANG Kun; LIU Xiaoxing

doi:10.11858/gywlxb.20251037

Volume 39 Issue 11

Nov 2025

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Chinese Journal of High Pressure Physics > 2025 > 39(11): 110105.

WU Meiqi, ZHAN Jinhui, LI Jiangtao, WANG Kun, LIU Xiaoxing. Structural Phase Transition of Single-Crystalline Iron under Shock Loading along the [110] Direction: Molecular Dynamics Simulations Based on Different Potential Functions[J]. Chinese Journal of High Pressure Physics, 2025, 39(11): 110105. doi: 10.11858/gywlxb.20251037

Citation:

WU Meiqi, ZHAN Jinhui, LI Jiangtao, WANG Kun, LIU Xiaoxing. Structural Phase Transition of Single-Crystalline Iron under Shock Loading along the [110] Direction: Molecular Dynamics Simulations Based on Different Potential Functions[J]. Chinese Journal of High Pressure Physics, 2025, 39(11): 110105. doi: 10.11858/gywlxb.20251037

Citation:

WU Meiqi, ZHAN Jinhui, LI Jiangtao, WANG Kun, LIU Xiaoxing. Structural Phase Transition of Single-Crystalline Iron under Shock Loading along the [110] Direction: Molecular Dynamics Simulations Based on Different Potential Functions[J]. Chinese Journal of High Pressure Physics, 2025, 39(11): 110105. doi: 10.11858/gywlxb.20251037

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Structural Phase Transition of Single-Crystalline Iron under Shock Loading along the [110] Direction: Molecular Dynamics Simulations Based on Different Potential Functions

doi: 10.11858/gywlxb.20251037

WU Meiqi^{1, 2
,},
ZHAN Jinhui^{2,*
,
,},
LI Jiangtao³,
WANG Kun⁴,
LIU Xiaoxing²

1.
Beijing Key Laboratory of Clean Fuel and High-Efficiency Catalytic Emission Reduction Technology, School of New Materials and Chemical Engineering, Beijing Institute of Petrochemical Technology, Beijing 102617, China
2.
State Key Laboratory of Mesoscience and Engineering, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100190, China
3.
National Key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621999, Sichuan, China
4.
College of Materials Science and Engineering, Hunan University, Changsha 410082, Hunan, China

Received Date: 26 Feb 2025
Rev Recd Date: 01 Apr 2025
Accepted Date: 15 May 2025

Available Online: 01 Apr 2025

Issue Publish Date: 05 Nov 2025

Abstract

Abstract

Single-crystal iron is a prototypical system for studying the dynamic behavior of metallic materials under shock loading, which is of great significance in high-pressure phase transition research due to its phase transformation mechanisms and mechanical response characteristics. In this work, molecular dynamics simulations were performed to investigate the mechanical response of single-crystal iron under shock loading along the [110] crystallographic direction. Three different potential functions (Ackland, Mishin, optimized MAEAM) were employed to examine differences in stress transmission, dislocation activity, and new phase formation, as well as to explore the coupling mechanisms between plasticity and phase transformation. The research results show that the body-centered cubic-hexagonalclose-packed (BCC-HCP) phase transition pressure (14.03 GPa) predicted by the Ackland potential function is closest to the experimental data and can better describe the coupling of plastic deformation and phase transition; the Mishin potential function shows an independent plastic stage at high strain rates; the optimized MAEAM potential function gives a higher BCC-FCC (face-centered cubic) phase transition pressure threshold (49.91 GPa), which is more consistent with the phenomenon that the FCC phase was not observed in the experiment. In addition, the three potential functions all show the same phase transition mechanism: from BCC compression to shear-induced stacking fault formation and its reorientation.
- molecular dynamics,
- single-crystal iron,
- shock loading,
- phase transition,
- plasticity

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References(36)

References

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Structural Phase Transition of Single-Crystalline Iron under Shock Loading along the [110] Direction: Molecular Dynamics Simulations Based on Different Potential Functions

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