Phase Transformation, Sintering Mechanism and Dynamics of Singlet-Doublet Al Nanosphere Collisions with Initial Ⅰ-Shaped Configuration
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摘要: 利用分子动力学模拟研究了单个铝纳米球（单重态）与初始呈I型构型的2个铝纳米球聚集体（双重态）碰撞的动力学过程。根据初始撞击速度的不同，纳米球体会产生反弹、黏附、聚集和熔融4种碰撞结果。当撞击速度极低时，纳米球体间的排斥力使其无接触反弹，且反弹临界速度随纳米球体直径的增大而降低。随着撞击速度增大，纳米球体因相互黏附形成新键而发生烧结。通过共邻分析、位错分析和均方位移等方法，定量表征了单重态-双重态碰撞过程中的相变和原子扩散现象，从而揭示了烧结机制的本质。通过监测不同直径单重态的温度变化，最终确定了单重态熔融的临界撞击速度。Abstract: Molecular dynamics simulations are used to study the dynamics of a single Al nanosphere (singlet) colliding with an aggregate of two Al nanospheres (doublet) with initial Ⅰ-shaped configuration. Depending on the initial impact velocity, there are four collision outcomes, namely bounce, adhesion, aggregation and melting. At a very low velocity, the repulsive force between the nanospheres leads the nanospheres to rebound without contact, and the critical velocity of bounce decreases with the increase of the diameter of the nanosphere. As the velocity increases, the nanospheres are sintered together due to adhesion between them and the formation of new bonds. The phase transformation and atomic diffusion during singlet-doublet collisions are quantitatively characterized by common neighbor analysis, dislocation analysis and mean square displacement to explore the underlying sintering mechanism. The critical impact velocity of singlet melting is obtained by monitoring the temperature of singlet with different diameters.
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图 2 不同撞击速度下单重态与双重态在碰撞过程中的快照
Figure 2. Snapshots of singlet and doublet during collision at different impact velocities
图 3 碰撞过程中的相互作用力和表面间距
Figure 3. Interaction forces and surface spacing during the collision process
图 4 碰撞过程中的相互作用力和临界反弹速度
Figure 4. Interaction force during the collision process and the critical velocity of the rebound
图 5 单重态与双重态之间的相互作用力随时间的变化
Figure 5. Variations of the interaction force between singlet and doublet with time
图 6 初始速度为200 m/s时不同时刻的单重态-双重态碰撞的CNA和DXA分析结果
Figure 6. Analysis results of CNA and DXA for singlet-doublet collisions at different times and initial velocity of 200 m/s
图 7 初始速度为
1200 m/s时不同时刻单重态-双重态碰撞的CNA和DXA分析结果Figure 7. Analysis results of CNA and DXA for singlet-doublet collisions at different times and initial velocity of
1200 m/s
图 8 初始速度为
2000 m/s时不同时刻单重态-双重态碰撞的CNA和DXA分析结果Figure 8. Analysis results of CNA and DXA for singlet-doublet collisions at different times and initial velocity of
2000 m/s
图 9 初始速度为
3200 m/s时不同时刻单重态-双重态碰撞的CNA和DXA分析结果Figure 9. Analysis results of CNA and DXA for singlet-doublet collisions at different times and initial velocity of
3200 m/s -
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