Mechanics of Multilayered van der Waals Materials and Heterostructures

该奖项将开发理论和计算模型以及实验方法，以促进对多层范德华材料和异质结构力学的基本理解。这种材料和结构在新型探测器、传感器和量子发射器等方面具有广阔的应用前景。范德华材料被认为是一类重要的量子材料，对即将到来的第二次量子革命(Quantum 2.0)至关重要。人们已经认识到，范德华材料中应变的存在可以深刻地影响它们的电子和光学性质，并且应变可以用来调整它们的物理性质，从而为力学提供了机会。为了实现这些应用，人们必须了解各种类型的二维材料之间的范德华相互作用和控制应变分布的力学。如果成功，这项研究将把材料力学研究推向第二次量子革命的前沿，通过控制和操纵单个量子系统打开新的机会。该项目将为研究生和本科生提供极好的研究和教育机会，并通过从代表性不足的群体中招募和指导学生来促进多样性。研究的目标包括：(I)发展多层范德华(VDW)材料力学的理论框架，基于二维材料之间的VDW相互作用的原子学势能函数，耦合粘结剂的正向相互作用和周期性的剪切相互作用；(Ii)开发扭曲和应变的双层VDW材料的计算模型，包括具有不均匀变形的加压微泡；(Iii)开发多尺度实验方法来表征各种2D材料之间的VDW相互作用。这项研究的智力价值来自于将理论和计算模拟与新颖的实验相结合，以研究多层VDW材料和异质结构的力学。多尺度建模方法是对基于第一原理的原子模型的补充，并且具有可扩展到更大系统的优势。相应地，将发展多尺度实验，从纳米丝带到微泡，再到厘米级的叠层梁试件。加压微泡为潜在量子技术中的应变工程提供了一种可调的方法。该奖项反映了NSF的法定使命，并通过使用基金会的智力优势和更广泛的影响审查标准进行评估，被认为值得支持。

This award will develop theoretical and computational models, and experimental methods to advance the fundamental understanding on the mechanics of multilayered van der Waals materials and heterostructures. Such materials and structures have promising applications such as novel detectors, sensors and quantum emitters. The van der Waals materials are considered an important class of quantum materials, critically important for the imminent second quantum revolution (Quantum 2.0). It has been recognized that the presence of strain in the van der Waals materials can profoundly influence their electronic and optical properties, and the strain could be used to tune their physical properties, thus presenting an opportunity for mechanics. To materialize these applications, one must understand the van der Waals interactions between various types of two-dimensional materials and the mechanics governing the strain distributions. If successful, this research would advance the mechanics of materials research to the forefront of the second quantum revolution, opening new opportunities by controlling and manipulating individual quantum systems. The project will provide excellent research and education opportunities for graduate and undergraduate students, and promote diversity by recruiting and mentoring students from underrepresented groups.The objectives of the research include: (i) The development of a theoretical framework for the mechanics of multilayered van der Waals (vdW) materials, based on atomistically informed potential energy functions for the vdW interactions between 2D materials, coupling adhesive normal interactions with periodic shear interactions; (ii) The development of computational models for twisted and strained bilayer vdW materials, including pressurized micro-blisters with inhomogeneous deformation; (iii) The development of multiscale experimental methods to characterize the vdW interactions between various 2D materials. The intellectual merit of the research arises from the integration of theoretical and computational modeling with novel experiments in order to investigate the mechanics of multilayered vdW materials and heterostructures. The multiscale modeling approach complements the first-principles based atomistic models and has the advantage of scaling up for larger systems. Correspondingly, multiscale experiments will be developed, from nanoribbons to micro-blisters, and to centimeter-scale laminated beam specimens. The pressurized micro-blisters offer a tunable approach for strain engineering in potential quantum technology.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.