Investigating shock wave propagation, evolution, and anisotropy using a moving window concurrent atomistic–continuum framework
Investigating shock wave propagation, evolution, and anisotropy using a moving window concurrent atomistic–continuum framework
复制标题
DOI：
10.1007/s00466-022-02258-8
复制
发表时间：
2022-09
影响因子：
4.1
通讯作者：
Alexander S. Davis;V. Agrawal
中科院分区：
文献类型：
--
作者：
Alexander S. Davis;V. Agrawal
尽管原子方法在材料的微尺度建模方面取得了成功，但它们仍然受到短时间尺度、小域尺寸和高应变率的限制。多尺度公式可以捕获固体在较长运行时间内的连续响应，但是使用这种方案来模拟高动态、非线性现象是非常具有挑战性的，也是一个活跃的研究领域。在这项工作中，我们在并发原子连续体（CAC）多尺度框架内开发了新的技术来模拟激波通过二维单晶晶格的传播。详细描述了该技术，并结合了两种移动窗口方法来通过域跟踪激波前沿，从而防止在原子-连续介质界面处的杂散波反射。我们将模拟结果与解析模型以及先前的原子和CAC数据进行了比较，并讨论了晶格取向对两种材料的冲击响应的明显影响。然后，我们使用移动窗口技术进行参数化研究，分析激波前缘的结构。最后，我们将模型的效率与分子动力学模拟进行了比较。这项工作展示了该框架在长时间运行时模拟动态冲击演变的能力，并为涉及复合材料和合金的冲击传播的更复杂的研究打开了大门。
Despite their success in microscale modeling of materials, atomistic methods are still limited by short time scales, small domain sizes, and high strain rates. Multiscale formulations can capture the continuum-level response of solids over longer runtimes, but using such schemes to model highly dynamic, nonlinear phenomena is very challenging and an active area of research. In this work, we develop novel techniques within the concurrent atomistic–continuum (CAC) multiscale framework to simulate shock wave propagation through a two-dimensional, single-crystal lattice. The technique is described in detail, and two moving window methods are incorporated to track the shock front through the domain and thus prevent spurious wave reflections at the atomistic–continuum interfaces. We compare our simulation results to analytical models as well as previous atomistic and CAC data and discuss the apparent effects of lattice orientation on the shock response of two materials. We then use the moving window techniques to perform parametric studies which analyze the shock front’s structure. Finally, we compare the efficiency of our model to molecular dynamics simulations. This work showcases the framework’s capability for simulating dynamic shock evolution over long runtimes and opens the door to more complex studies involving shock propagation through composites and alloys.