EAGER:SUPER: Collaborative Research: Ab Initio Engineering of Doped-Covalent-Bond Superconductors

EAGER:SUPER：合作研究：掺杂共价键超导体的从头工程

• 批准号: 2132586
• 负责人: Elena Margine
• 金额: $ 22.69万
• 依托单位: SUNY at Binghamton
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2021
• 资助国家: 美国
• 起止时间: 2021-09-01 至 2023-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2132586&HistoricalAwards=false
• 关键词: EAGER; SUPER; Collaborative; Research; Ab

Non-technical summaryThis EAGER award supports a joint computational and theoretical effort to guide the search for practical superconducting materials. Superconductors carry electrical current without any resistance when cooled down below a certain material-dependent critical temperature. This remarkable property has already found numerous applications, from maglev trains to the Large Hadron Collider, but present-day superconductors are difficult to manufacture or require ultra-low temperatures to function. New superconducting materials that can be mass-produced and operate at easily maintained temperatures have the potential to revolutionize energy, transportation, communication, and other emerging technologies.Design of new superconductors is notoriously difficult, because their properties are sensitive to the chemical composition and crystal structure. In this project, the team will focus on exploring promising combinations of light abundant elements including boron, carbon, and various metals. The PIs will employ advanced modeling methods and computational tools developed in their groups to identify and analyze suitable candidate materials. The search for stable compounds will be performed with a combination of an evolutionary algorithm and machine-learning interatomic potentials. Viable compounds will be examined with a computational method based on Wannier functions, a state-of-the-art approach for predicting superconducting properties.The PIs will contribute to the development of the next generation of scientists by organizing outreach activities for elementary-school students and involving students from underrepresented groups into STEM research. All new computational features added to the team's open-source packages will be made publicly available.Technical summaryThis EAGER award supports research aiming to identify quasi-two-dimensional doped-covalent-bond light-weight materials with potential for high-temperature conventional superconductivity at ambient pressure. With the long-term goal of screening a large compositional space centered on second-row elements forming covalent frameworks and light metals improving the compounds' stability, the team will first perform a systematic ab-initio exploration of the Li-M-B-C compositions. For predicting synthesizable materials, the team will use the previously developed Module for Ab-Initio Structure Evolution (MAISE) platform to accelerate the identification of stable compounds with a combination of evolutionary structure optimization and machine-learning interatomic potentials. For modeling superconducting properties, the team will rely on the Electron-Phonon Wannier (EPW) code based on Wannier functions, which enables resolving superconducting anisotropy within the Eliashberg theory. An integral part of the research is the development of physics-based rules for the rational design of superconductors, which will be achieved by finding descriptors correlating easy-to-calculate structural, electronic, and vibrational properties with superconducting features.The proposed work will offer an opportunity for undergraduate and graduate students to acquire knowledge in advanced electronic-structure methods, computational materials science, and high-performance computing. The PIs will continue to organize workshops and webinars to teach the underlying theory and optimal usage of EPW and MAISE to the broader materials-research community.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.

非技术概述这个热切的奖项支持了一项联合计算和理论工作，以指导寻找实用的超导材料。当超导体冷却到与材料有关的特定临界温度以下时，它携带的电流没有任何电阻。这种非凡的特性已经得到了许多应用，从磁悬浮列车到大型强子对撞机，但现在的超导体很难制造，或者需要超低温才能发挥作用。新的超导材料可以大规模生产并在容易维持的温度下运行，它有可能给能源、交通、通信和其他新兴技术带来革命性的变化。新超导体的设计是出了名的困难，因为它们的性质对化学成分和晶体结构很敏感。在这个项目中，该团队将专注于探索有前景的轻丰富元素的组合，包括硼、碳和各种金属。PIS将使用在其小组中开发的先进建模方法和计算工具来确定和分析合适的候选材料。对稳定化合物的搜索将结合进化算法和机器学习原子间势来执行。可行的化合物将用基于Wannier函数的计算方法进行检验，Wannier函数是一种预测超导性质的最先进的方法。PI将通过为小学生组织外展活动，并让代表不足的群体的学生参与STEM研究，为下一代科学家的发展做出贡献。该团队的开放源码包中增加的所有新的计算功能都将公开提供。技术概述这个热切的奖项支持旨在识别准二维掺杂共价键轻质材料的研究，这些材料具有在常压下具有高温常规超导电性的潜力。该团队的长期目标是筛选以形成共价骨架的第二排元素和提高化合物稳定性的轻金属为中心的大组成空间，该团队将首先对Li-M-B-C组成进行系统的从头算探索。为了预测可合成材料，该团队将使用先前开发的从头结构进化模块(MAISE)平台，通过进化结构优化和机器学习原子间势相结合的方式加快稳定化合物的识别。对于超导性质的建模，该团队将依赖基于Wannier函数的电子-声子Wannier(EPW)代码，该代码能够在Eliashberg理论中解决超导各向异性。这项研究的一个组成部分是为超导体的合理设计制定基于物理的规则，这将通过找到将易于计算的结构、电子和振动特性与超导特性相关联的描述符来实现。拟议的工作将为本科生和研究生提供获得先进电子结构方法、计算材料科学和高性能计算知识的机会。PIS将继续组织研讨会和网络研讨会，向更广泛的材料研究社区教授EPW和Maise的基本理论和最佳使用。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。

项目成果

Ab initio study of Li-Mg-B superconductors

Li-Mg-B超导体的从头算研究

• DOI: 10.1103/physrevmaterials.6.084801
• 发表时间: 2022
• 期刊: Physical Review Materials
• 影响因子: 3.4
• 作者: Kafle, Gyanu P.;Tomassetti, Charlsey R.;Mazin, Igor I.;Kolmogorov, Aleksey N.;Margine, Elena R.
• 通讯作者: Margine, Elena R.