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400多种材料，这些材料形成了由管状的二维范德华间隙包围的一维键合原子线，避免了线之间的任何强原子键合。将采用预测计算技术、化学制备和物理表征相结合的方法来确定这些材料在科学和技术上的重要特性，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、机器学习和材料属性计算技术来加速识别这400种材料中最有前途的子集，用于合成和测试。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，并注意吸引那些代表性不足的群体。重点将放在培训方面的计算主导和数据驱动方法的材料研究。具体来说，本科生将开发基于java的材料科学软件，研究生将主持一个播客，旨在传播数据驱动的计算科学的发展。技术描述：由二维范德华（vdW）层组成的石墨和其他材料的块状晶体在材料被薄到原子厚度时表现出许多重要的特性，例如石墨烯的高导电性。这将它们与不表现出这种vdW层状结构的天然块状材料区别开来，例如铜，当它被薄到几个原子层以下时，其性质会发生巨大变化。与二维层状材料不同，本项目的一维vdW材料得到的研究关注相对较少，但可能表现出许多二维材料的有用特性。一种假设是，vdW间隙的存在和悬空键和大单晶域的缺失抑制了这种材料表面的载流子散射，因此，允许电子以几乎与导线截面无关的电阻率传输。该项目的参与者最近的合成工作揭示了这种材料在薄至纳米级横截面时具有优异的传输特性，与铜的天然大块形式相媲美，在电子设备的小型化方面具有潜在的应用前景。另一个假设是，这些材料可能更有可能表现出电子或结构相变，可以用于低功耗电子存储器和其他应用。该奖项反映了美国国家科学基金会的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。

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.