Simulation and Emulation of X-Ray Diffraction from Dynamic Compression Experiments
Simulation and Emulation of X-Ray Diffraction from Dynamic Compression Experiments
复制标题
动态压缩实验中 X 射线衍射的模拟和仿真
DOI：
10.1007/s40870-020-00254-8
复制
发表时间：
2020
影响因子：
1.7
通讯作者：
J. Ahrens
中科院分区：
文献类型：
--
作者：
Devin Francom;D. Walters;J. Barber;D. Luscher;E. Lawrence;Ayan Biswas;C. Biwer;D. Banesh;J. Lazarz;S. Vogel;K. Ramos;C. Bolme;R. Sandberg;J. Ahrens
材料的动态热机械响应的许多重要方面发生在中尺度，即相互作用的物理尺度小于可以通过均匀行为充分描述的尺度，但大于原子晶格的尺度。计算能力、连续统理论和实验诊断的同步进步使人们能够对这种相互作用进行前所未有的理解。然而，我们不能发展一个足够的信心水平，在这样的中尺度能力，直到基本成分的本构描述是可靠的代表他们的实际物理行为。因此，迫切需要将联合收割机实验、建模和数据科学技术相结合，以验证单个单晶的热机械响应模型。一个对冲击物理学和材料科学具有高潜在影响的实验诊断是原位x射线衍射。本文主要集中在冲击物理学中的X射线衍射模拟，但目的是量化模拟模型的参数不确定性。我们开发并展示了一种数据科学和模型驱动的方法来约束与晶体材料的冲击响应相关的晶格变形的连续模型的参数化。该框架是建立在连续流体力学模拟晶格变形和一个新的布拉格衍射模拟代码，理发店之间的连接。在任意拉格朗日-欧拉流体动力学代码FLAG中使用DiscoFlux模型模拟晶格的动态变形。晶格变形的这些详细的连续模拟在计算上可能是缓慢的，因此使用统计模型来模拟晶格变形场在时间上和在所考虑的模型参数空间上的演变。模拟晶格变形场，然后可以快速生成的物理模型参数的任何组合。反过来，这些字段可以被馈送到理发店，以实现与物理模型参数的特定值相关联的布拉格衍射图案的快速预测。该框架使单晶模型的参数化，以获得布拉格衍射图案，最接近类似于相应的测量。此外，该框架自然地提供了晶格变形对物理参数的灵敏度。我们强调这个框架的实用性，通过应用程序的合成闭环逆问题，导致单晶材料模型的参数化。作为一个模型问题，我们考虑的动态响应的能量分子晶体，环三亚甲基三硝胺（或RDX），在动态压缩引起的模拟飞板冲击实验。
Many important aspects of the dynamic thermo-mechanical response of materials occur at the mesoscale, i.e. a physical scale of interactions smaller than what can be adequately described by homogenous behaviors, yet larger than the scale of the atomic lattice. Concurrent advancements in computational power, continuum theory, and experimental diagnostics are enabling unprecedented understanding of such interactions. However, we cannot develop a sufficient level of confidence in such mesoscale capability until the constitutive description of the underlying constituents is reliably representative of their actual physical behavior. Therefore, there is a strong need to combine experimental, modeling, and data-science techniques to validate models of the thermomechanical response of individual single crystals. One experimental diagnostic with high potential impact to shock physics and materials science is in-situ x-ray diffraction. This paper is primarily focused on simulation of x-ray diffraction in shock physics, but with an aim toward quantifying parametric uncertainty of simulation models. We develop and demonstrate a data-science and model-driven approach to constrain the parameterization of continuum models of crystal lattice deformation associated with the shock response of crystalline materials. The framework is built around the connection between continuum hydrodynamic simulations of lattice deformation and a new Bragg diffraction simulation code, BarberShop. The dynamic deformation of a crystal lattice is modeled using the DiscoFlux model within an arbitrary Lagrangian-Eulerian hydrodynamic code, FLAG. These detailed continuum simulations of lattice deformation can be computationally slow, thus a statistical model is used to emulate the evolution of lattice deformation fields in time and across the considered model parameter space. Emulated lattice deformation fields can then be generated rapidly for any combination of physics model parameters. In turn, these fields can be fed into BarberShop to realize a rapid prediction of Bragg diffraction patterns associated with particular values of physics model parameters. The framework enables parameterization of the single crystal model to obtain Bragg diffraction patterns that most closely resemble a corresponding measurement. Furthermore, the framework naturally provides sensitivities of the lattice deformation to the physics parameters. We highlight the utility of this framework through the application to a synthetic closed-loop inverse problem leading to the parameterization of a single crystal material model. As a model problem, we consider the dynamic response of the energetic molecular crystal, cyclotrimethylenetrinitramine (or RDX), under dynamic compression induced by simulated flyer plate impact experiments.
影响因子：
16.6
作者：
Gleason AE;Bolme CA;Lee HJ;Nagler B;Galtier E;Kraus RG;Sandberg R;Yang W;Langenhorst F;Mao WL
通讯作者：
Mao WL
影响因子：
19.6
作者：
Nagler, Bob;Zastrau, Ulf;Wark, Justin S.
通讯作者：
Wark, Justin S.