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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摘要: 作为冲击加载下金属材料动态行为研究的典型体系，单晶铁的相变机制与力学响应特性对于高压相变研究具有重要意义。利用分子动力学模拟方法研究了单晶铁沿[110]晶向冲击加载下的力学响应行为，考察了3种不同势函数（Ackland、Mishin、优化的MAEAM）在应力传递、位错活动和新相形成过程中的差异，探讨了塑性与相变的耦合机制。结果表明：采用Ackland 势函数预测的体心立方（body-centered cubic，BCC）相到密排六方（hexagonal close-packed，HCP）相的相变压力（14.03 GPa）最接近实验数据，并能较好地描述塑性变形与相变的耦合；Mishin势函数在高应变率下表现出独立的塑性阶段；优化的MAEAM势函数给出的BCC-FCC（face-centered cubic）相变压力阈值（49.91 GPa）较高，更符合实验未观测到FCC相的现象。此外，3种势函数作用下均表现出相同的相变机制，即从 BCC 压缩到剪切诱导的堆垛层错形成及其重新取向。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.
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Key words:
- molecular dynamics /
- single-crystal iron /
- shock loading /
- phase transition /
- plasticity
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图 2 不同势函数模拟的10 K下BCC、FCC、HCP结构的焓-压力曲线（红色三角表示相变压力）
Figure 2. Enthalpy-pressure diagrams of BCC, FCC, and HCP structures based on the simulations under different potential functions at 10 K (The red triangle marks the phase transition pressure)
图 3 不同冲击速度下晶体微观结构在18 ps时刻的分布及对应波形
Figure 3. Corresponding microstructure distribution under different impact velocities and the corresponding waveform at 18 ps
图 4 不同势函数下相分数及位错密度随时间的演化
Figure 4. Evolution of phase fraction and dislocation density with time under different potential functions
图 5 不同势函数模拟的18 ps时刻的位错、相结构、压力、von Mises应力与位置关系
Figure 5. Relationship for dislocation, phase structure, pressure and von Mises stress with position at 18 ps under different potential functions
图 6 3种势函数模拟的相变过程
Figure 6. Phase transition process simulated by three potential functions
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