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

基本信息

批准号：
2132589
负责人：
Igor Mazin
金额：
$ 7.31万
依托单位：
George Mason University
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=2132589&HistoricalAwards=false
关键词：
EAGER SUPER Collaborative Research Ab

项目摘要

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.

非技术摘要这一急切的奖项支持共同的计算和理论上的努力，以指导寻找实用超导材料的搜索。当在某些材料依赖性临界温度以下冷却时，超导体携带电流而无需任何阻力。从岩浆火车到大型强子对撞机，这种非凡的特性已经发现了许多应用，但是当今的超导体很难制造或需要超低温度才能运行。可以在易于维持的温度下进行大规模生产和运行的新超导材料有可能改变能源，运输，通信和其他新兴技术。新型超导体的设计非常困难，因为它们的特性对化学组成和晶体结构敏感。在这个项目中，团队将专注于探索硼，碳和各种金属等光丰富元素的有希望的组合。 PI将采用在其组中开发的先进建模方法和计算工具来识别和分析合适的候选材料。搜索稳定化合物将通过进化算法和机器学习的原子质电位组合进行。可行的化合物将通过基于障碍功能的计算方法进行检查，这是一种预测超导性能的最先进方法。PIS将通过组织基础学校学生的宣传活动以及来自代表性群体不足的群体的学生参与STEM研究的学生来为下一代科学家的发展做出贡献。所有添加到该团队开源软件包中的新计算功能将公开提供。TechnicalThisrarythis急切的奖项支持旨在识别准二维掺杂的掺杂型债券的轻质材料的研究，具有在环境压力下具有高温常规超导性的潜力。长期目标是筛选一个以第二排元素为中心的大型组合空间，形成了共价框架和光金属，以改善化合物的稳定性，该团队将首先对LI-M-B-C构图进行系统的AB-Initio探索。为了预测可综合的材料，团队将使用先前开发的模块进行AB-Initio结构演化（MAISE）平台，以加速与进化结构优化和机器学习互动势相结合的稳定化合物的识别。为了建模超导属性，团队将依靠基于Wannier函数的电子 - 音波Wannier（EPW）代码，这可以在Eliashberg理论中解决分辨超导体各向异性。该研究的一个不可或缺的一部分是制定基于物理的超导体设计规则，这将通过查找描述符来实现，将易于计算的结构，电子和振动特性与超导特征相关联。拟议的工作将为高级电子构建方法和计算材料的高级构造方法，计算高级构造和计算机科学，并为高级研究提供了一个机会，并提供了一个机会。 PI将继续组织研讨会和网络研讨会，以向更广泛的材料研究社区讲授EPW和Maise的基本理论和最佳用法。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优点和更广泛的影响来评估的支持。

项目成果

期刊论文数量（3）

专著数量（0）

科研奖励数量（0）

会议论文数量（0）

专利数量（0）

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.

Electron-phonon coupling strength from ab initio frozen-phonon approach