Molecular Dynamics Study on Impact Resistance of Ag-PMMA Composite Films
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摘要: 纳米尺度多层复合结构的动态冲击响应对半导体制造和微小粒子防护等具有重要意义。采用分子动力学方法模拟Si基底支撑的Ag-PMMA复合薄膜的抗冲击性能，通过对接触力响应、动能损耗、应力波传播、位错和损伤演化、侵彻深度等进行综合分析，解释了在衬底支撑条件下金属聚合物复合薄膜的能量耗散机制。结果表明，侵彻过程可以分为局部压缩阶段和整体变形阶段。在局部压缩阶段，Ag表面接触区域原子在高速冲击下由于应力集中效应直接转化为无定形结构，因而接触力达到侵彻过程的峰值。薄膜厚度主要在整体变形阶段产生影响：较薄的复合薄膜明显受到衬底的限制，在高速冲击下直接发生贯穿性损伤；而较厚的复合薄膜通过Ag的集体位错和PMMA的弹性变形耗散子弹动能，能够充分发挥各层材料特性。Abstract: It is very important for semiconductor manufacturing and small particle protection to study the dynamic impact response of nano-scale multi-layer composite structures. Molecular dynamics simulation was used to investigate the impact resistance of Ag-PMMA composite films supported with Si substrates in this paper. The energy dissipation mechanism of the metal polymer composite film supported on the substrate was explored through contact force response, kinetic energy loss, stress wave propagation, dislocation and damage evolution, and penetration depth. The results show that the impact process includes local compression stage and global deformation stage. During the local compression stage, the atoms in the contact region of Ag surface directly transform into amorphous structures due to the stress concentration effect under high-speed impact, so the contact force reaches the peak of the whole penetration process. The thickness of the film mainly affects the global deformation stage. The thinner composite film is obviously limited by the action of the substrate, and the penetrating damage occurs directly under the high-speed impact. However, the thicker composite film dissipates the kinetic energy of the bullet through a large number of Ag dislocations and PMMA elastic deformation, which can give full play to the material performance of each layer.
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Key words:
- Ag-PMMA composite films /
- molecular dynamics /
- dynamic impact /
- contact response /
- damage /
- dislocation evolution
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图 1 PMMA单体的分子结构（化学式为[C5O2H8]n）
Figure 1. Molecular structure of PMMA monomer (The chemical formula is [C5O2H8]n)
图 2 球形金刚石子弹冲击Si衬底支撑的Ag-PMMA复合薄膜的模型示意图
Figure 2. Model diagram of spherical diamond bullet impacting Ag-PMMA composite film supported by Si substrate
图 4 子弹与Ag-PMMA复合薄膜的接触力时程曲线
Figure 4. Time history curves of contact force between bullet and Ag-PMMA composite film
图 5 复合薄膜各层间z方向相互作用力时程曲线
Figure 5. Time history curves of interaction force between layers of composite film in the z-direction
图 6 2.0 km/s冲击速度下2+2复合薄膜的Mises应力分布
Figure 6. Mises stress distribution of 2+2 composite films at an impact velocity of 2.0 km/s
图 7 2.0 km/s冲击速度下 8+8复合薄膜的Mises应力分布
Figure 7. Mises stress distribution of 8+8 composite films at an impact velocity of 2.0 km/s
图 8 2.0 km/s冲击速度下2+2复合薄膜中Ag层底部的原子位移云图
Figure 8. Atomic displacement nephogram of the bottom of the Ag layer in 2+2 composite film at an impact velocity of 2.0 km/s
图 9 2.0 km/s冲击速度下8+8复合薄膜中Ag层底部的原子位移云图
Figure 9. Atomic displacement nephogram of the bottom of the Ag layer in 8+8 composite film at an impact velocity of 2.0 km/s
图 10 2.0 km/s冲击速度下2+2复合薄膜中Ag内部的原子结构(a)和位错损伤分布(b)
Figure 10. Atomic structure (a) and dislocation damage (b) of Ag inside 2+2 composite film at an impact velocity of 2.0 km/s
图 11 2.0 km/s冲击速度下8+8复合薄膜中Ag内部的原子结构(a)和位错损伤分布(b)
Figure 11. Atomic structure (a) and dislocation damage (b) of Ag inside 8+8 composite film at an impact velocity of 2.0 km/s
图 12 复合薄膜中Ag内部总位错线长度的时程曲线
Figure 12. Time history curves of the length of the total dislocation line of Ag layer in the composite film
图 13 不同冲击速度下2+2复合薄膜中Ag内部的相分数
Figure 13. Phase fraction of Ag layer in 2+2 composite film at different impact velocities
图 14 不同冲击速度下8+8复合薄膜中Ag内部的相分数
Figure 14. Phase fraction of Ag layer in 8+8 composite film at different impact velocities
图 15 不同冲击速度和薄膜厚度条件下复合薄膜的侵彻深度
Figure 15. Penetration depths of composite films with different thicknesses at different impact velocities
表 1 非键合相互作用的LJ-12参数
Table 1. LJ-12 parameters of the non-bonded interactions
Material Atom type ε/(kcal·mol−1) σ/Å Diamond C(diamond indenter) 0.105 3.400 Ag Ag 4.560 2.955 PMMA H 0.038 2.450 PMMA C*, C1,2,3 0.039 3.875 PMMA C' 0.148 3.617 PMMA O, O' 0.228 2.860 Si Si 0.401 3.826 
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