DMREF: Collaborative research: Data driven discovery of synthesis pathways and distinguishing electronic phenomena of 1D van der Waals bonded solids

非技术描述：该项目探索了最近发现的一类超过400种材料，这些材料形成由管状二维货车德瓦尔斯间隙包围的键合原子的一维线，避免了线之间的任何强原子键。预测计算技术，化学制备和物理表征的组合将用于确定这些材料的科学和技术重要特性的光谱，重点是电传输特性，机械响应和稳定性以及相变。该项目旨在利用一系列数据挖掘、机器学习和材料性能计算技术，加速识别这400种材料中最有前途的子集，以进行合成和测试。PI将通过为本科生和研究生提供跨学科研究机会来培养下一代科学家和工程师，并注意吸引来自代表性不足群体的学生。重点将放在培训方面的计算为主导的和数据驱动的方法，以材料研究。具体而言，本科生将开发基于Java的材料科学软件，研究生将主持旨在传播数据驱动计算科学发展的播客。技术描述：由二维货车范德华（vdW）层组成的石墨和其它材料的块体晶体在块体中表现出许多重要的性质，这些性质在材料变薄至原子厚度时得以保留，例如石墨烯的高导电性。这将它们与不表现出这种vdW层状结构的原生体材料（例如铜）区分开来，铜的性质随着其在几个原子层以下变薄而急剧变化。与2D层状材料不同，该项目的一维vdW材料受到的研究关注相对较少，但可能表现出其2D对应物的许多有用特性。一种假设是，vdW间隙的存在和悬挂键和大的单晶域的情况下抑制载流子在这种材料的表面处的散射，因此，允许在电阻率几乎独立于导线横截面的电子传输。项目参与者最近的合成工作揭示了这种材料在减薄到纳米级横截面时具有优异的传输性能，可与原生块状铜的有利特性相媲美，并在电子设备的小型化方面具有潜在的应用。另一种假设是，这些材料可能更有可能表现出电子或结构相变，可以设计用于低功耗电子存储器和其他应用。该奖项反映了NSF的法定使命，并已被认为是值得通过使用基金会的智力价值和更广泛的影响审查标准进行评估的支持。

Non-technical Description: This project explores a recently discovered class of more than 400 materials that form one-dimensional wires of bonded atoms surrounded by a tubular, two-dimensional van der Waals gap avoiding any strong atomic bonds between wires. A combination of predictive computational techniques, chemical preparation, and physical characterization will be employed to identify a spectrum of scientifically and technologically important properties of these materials with a focus on electrical transport properties, mechanical response and stability, and phase transformations. This project aims to leverage a spectrum of data mining, machine learning, and materials property calculation techniques to accelerate the identification of the most promising subset of these 400 materials for synthesis and testing. The PIs will train the next generation of scientists and engineers by providing interdisciplinary research opportunities for undergraduate and graduate students with attention given to attracting those from underrepresented groups. Emphasis will be placed on training with respect to computationally-led and data-drive approaches to materials research. Specifically, undergraduate students will develop Java-based software for materials science and graduate students will host a podcast aimed at disseminating developments in data-driven computational science.Technical Description: Bulk crystals of graphite and other materials composed of 2-dimensional van der Waals (vdW) layers exhibit numerous important properties in the bulk that are preserved as the material is thinned to atomic thickness, e.g. the high electrical conductivity of graphene. This distinguishes them from native bulk materials that do not exhibit such vdW layered structure, such as copper, whose properties change dramatically as it is thinned below a few atomic layers. Unlike 2D layered materials, the 1-dimensional vdW materials of this project have received relatively little research attention, but are likely to exhibit many of the useful properties of their 2D counterparts. One hypothesis is that the presence of vdW gaps and the absence of dangling bonds and large single crystal domains inhibits carrier scattering at the surface of such materials and, thus, allows for electronic transport at a resistivity almost independent of wire cross section. Recent synthesis work by the project participants has revealed excellent transport properties of such materials when thinned to nanoscale cross sections, rivaling the favorable characteristics of the native bulk form of copper, with potential applications in the miniaturization of electronic devices. Another hypothesis is that these materials may be more likely to exhibit electronic or structural phase changes that can be engineered for low power electronic memories and other applications.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.