| 引用本文格式: Lu Ze,Song Shu-Peng,Wen Bin-Xia,Zhou Xiao,Li Xing-Hai. Molecular dynamics study on the influence of voids and precipitates on crack propagation behavior in single crystal Fe [J]. J. At. Mol. Phys., 2026, 43: 046003 (in Chinese) [卢泽,宋述鹏,夏文斌,周潇,李星海. 单晶Fe中空洞与析出相对裂纹扩展行为影响的分子动力学研究 [J]. 原子与分子物理学报, 2026, 43(4): 046003] |
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| 单晶Fe中空洞与析出相对裂纹扩展行为影响的分子动力学研究 |
| Molecular dynamics study on the influence of voids and precipitates on crack propagation behavior in single crystal Fe |
| 摘要点击 516 全文点击 266 投稿时间：2025-03-01 修订日期：2025-03-07 |
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| DOI编号
10.19855/j.1000-0364.2026.046003 |
| 中文关键词
分子动力学 析出相 空洞 力学性能 |
| 英文关键词
Molecular dynamics Precipitates Cavities Mechanical properties Crack propagation |
| 基金项目
：国家自然科学基金(50901053) |
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| 中文摘要
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| 基于分子动力学(MD)方法,本文探讨了单晶α-Fe基体中不同尺寸和位置的空洞缺陷和析出相对材料力学性能及裂纹扩展行为的影响。研究结果表明,空洞尺寸显著影响材料的应力-应变行为,随着空洞尺寸增大,抗拉强度和弹性模量显著降低,且空洞周围的应力集中效应加剧了局部塑性变形和非晶化现象。单晶α-Fe基体裂纹扩展过程中,裂纹尖端主要是BCC向FCC结构的转变,而且空洞尺寸越大,FCC结构原子比例越高,局部塑性变形越显著。Cr析出相通过界面断裂机制加速裂纹扩展,Ni析出相通过塑性变形延缓裂纹扩展。小尺寸的Cr析出相对基体起到强化作用,但随着尺寸的增大,材料的强度急剧下降；Ni析出相的强化效果对尺寸依赖性较低,体系的力学性能更稳定。 |
| 英文摘要
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| Based on the molecular dynamics (MD) method, this paper investigates the influence of different sizes and positions of void defects and precipitates on the mechanical properties and crack propagation behavior of single crystal α - Fe matrix materials. The research results indicate that the size of voids significantly affects the stress-strain behavior of materials. As the size of voids increases, the tensile strength and elastic modulus significantly decrease, and the stress concentration effect around voids exacerbates local plastic deformation and amorphization phenomena. During the crack propagation process of single crystal α - Fe matrix, the crack tip mainly undergoes the transformation from BCC to FCC structure, and the larger the cavity size, the higher the atomic proportion of FCC structure, and the more significant the local plastic deformation. Cr precipitates accelerate crack propagation through interface fracture mechanism, while Ni precipitates delay crack propagation through plastic deformation. The small-sized Cr precipitation has a strengthening effect on the matrix, but as the size increases, the strength of the material sharply decreases; The strengthening effect of Ni precipitation phase has lower size dependence and the mechanical properties of the system are more stable. |
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