Collaborative Research: DMREF: Machine Learning Algorithm Prediction and Synthesis of Next Generation Superhard Functional Materials

合作研究：DMREF：下一代超硬功能材料的机器学习算法预测与合成

• 批准号: 2119065
• 负责人: Eva Zurek
• 金额: $ 48.54万
• 依托单位: SUNY at Buffalo
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2021
• 资助国家: 美国
• 起止时间: 2021-10-01 至 2025-09-30
• 项目状态: 未结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2119065&HistoricalAwards=false
• 关键词: Collaborative; Research; DMREF; Machine; Learning

NON-TECHNICAL SUMMARYThe goal of this project is to discover new materials that possess the properties needed to enable the technologies of the future. Many materials have outstanding properties that make them desirable for some applications but are deficient in other properties that limit their use. A well-known example is diamond, which is the hardest known material but is also an electrical insulator. Is there a material yet to be discovered that could satisfy the need for a superhard material that also has the high electrical conductivity of a metal or other useful properties? This project will combine diverse areas of expertise to search for new superhard materials that also possess other desirable properties that enable them to fulfill uniquely demanding technological requirements. Both three-dimensional and two-dimensional forms of these materials will be synthesized. A feedback loop between experiment and theory will be used to characterize the materials, rationally design those with desired properties, and optimize the synthesis protocols. Students will be trained in an interdisciplinary collaborative team of theoreticians and experimentalists whose expertise includes chemistry, physics, and materials science and engineering.TECHNICAL SUMMARYThis project will combine newly developed crystal structure prediction with experiments for the discovery and synthesis of novel superhard materials, including those with additional functionality. The theoretical effort will pioneer a novel method for crystal structure calculations that merges a priori evolutionary algorithms with machine learning techniques. The experimental effort will employ high pressure-temperature synthesis methods along with techniques such as chemical vapor deposition to create metastable materials starting with thin films. The project will focus on the creation of new materials consisting of the light elements boron, carbon, and nitrogen, either alone or combined with heavier metallic elements. The new materials will be characterized by a variety of methods, including advanced spectroscopic techniques such as those now available at synchrotron facilities. The theoretical techniques will guide the choice of target materials for synthesis and the most promising precursor materials and synthesis pathways. The developed computational tools will be made available under open source licenses, thereby contributing towards cyberinfrastructure. Student training in theory and experiment will advance STEM initiatives through summer research experiences and undergraduate course development, including those targeting underrepresented groups.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.

非技术总结该项目的目标是发现具有实现未来技术所需的属性的新材料。许多材料具有出色的属性，使其对于某些应用来说是理想的，但缺乏限制其使用的其他属性。一个众所周知的例子是钻石，它是最难的材料，但也是电绝缘体。是否有可以满足对金属或其他有用特性的高电导率的超级电导率的需求的材料？该项目将结合各种专业知识领域，以寻找新的超胸材料，这些材料也具有其他理想的特性，使他们能够满足唯一要求的技术要求。这些材料的三维和二维形式都将合成。实验和理论之间的反馈回路将用于表征材料，合理地设计具有所需特性的材料，并优化合成方案。学生将接受理论家和实验学家的跨学科合作团队的培训，其专业知识包括化学，物理学和材料科学与工程学。技术摘要将结合新开发的晶体结构预测与针对新颖超级材料的发现和实验的实验，包括具有额外功能的实验。理论上的工作将开创一种用于晶体结构计算的新方法，该方法将先验进化算法与机器学习技术融合在一起。实验努力将采用高压温度的合成方法以及诸如化学蒸气沉积等技术，以创建从薄膜开始的可稳定材料。该项目将集中于由硼，碳和氮组成的新材料的创建，无论是单独的还是较重的金属元素。新材料将以各种方法为特征，包括先进的光谱技术，例如现在在同步器设施中可用的方法。理论技术将指导选择目标材料的合成和最有前途的前体材料和合成途径。开发的计算工具将在开源许可下提供，从而有助于网络基础设施。理论和实验中的学生培训将通过夏季研究经验和本科课程发展，包括针对代表性不足的小组的学生培训。该奖项反映了NSF的法定任务，并被认为是值得通过基金会的知识分子的评估来支持支持的，并具有更广泛的影响。

项目成果

The Microscopic Diamond Anvil Cell: Stabilization of Superhard, Superconducting Carbon Allotropes at Ambient Pressure

微观金刚石砧室：常压下超硬、超导碳同素异形体的稳定

• DOI: 10.1002/anie.202205129
• 发表时间: 2022
• 期刊: Angewandte Chemie International Edition
• 作者: Wang, Xiaoyu;Proserpio, Davide M.;Oses, Corey;Toher, Cormac;Curtarolo, Stefano;Zurek, Eva
• 通讯作者: Zurek, Eva