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

合作研究：掺杂共价键超导体从头开始工程

• 批准号: 2320074
• 负责人: Igor Mazin
• 金额: $ 20万
• 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: 2023
• 资助国家: 美国
• 起止时间: 2023-09-01 至 2026-08-31
• 项目状态: 未结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2320074&HistoricalAwards=false
• 关键词: Collaborative; Research; Ab; Initio; Engineering

NONTECHNICAL SUMMARYThis award supports computational research aimed at designing superconducting materials with advanced modeling methods. Superconductors display a unique property of conducting electrical current without any resistance when cooled below a certain critical temperature. Discovery of new materials synthesizable with ambient-pressure techniques and superconducting at high temperatures can impact a wealth of emerging technologies in the areas of energy storage and distribution, medicine, electronics, and transportation.The project will involve a systematic screening of a vast compositional and structural space. The chemical set will include light-weight elements that can form strongly bonded layered frameworks and different metals that can make the covalent frameworks stable and superconducting. In order to study and tune the key properties of candidate materials, the team will add new capabilities to software packages developed in the PIs’ groups. The new features will enable investigation of large-scale phenomena using artificial intelligence approaches and evaluation of the complex materials’ superconducting properties with cutting-edge electronic structure methods.The educational activities will focus on training graduate and undergraduate students in computational materials science and high-performance computing. The team will also participate in outreach activities for K-12 students to help attract a new generation of scientists from underrepresented groups into the Science, Technology, Engineering, and Mathematics disciplines. All new computational features will be made freely available to reach a wider community of physicists, chemists, and materials scientists.TECHNICAL SUMMARYThis award supports a collaborative project on the prediction of high-temperature superconductors that can be synthesized at ambient pressure. The team’s exploratory work has identified layered metal borocarbides as a promising materials class to host new synthesizable compounds with targeted electronic and vibrational properties. In contrast to searches for ground state crystal structures that can be performed with a variety of existing algorithms, identification of temperature- and composition-dependent synthesis routes yielding metastable materials is a far more difficult task. The team will employ a combination of ab initio methods and machine learning interatomic potentials to explore complex kinetics-protected pathways that may lead to the desired metastable configurations. The large size and possible disorder of the resulting structures will make the accurate description of their superconducting properties a considerable challenge. The PIs will introduce new descriptors of the electron-phonon coupling and new capabilities within the anisotropic Migdal-Eliashberg framework to enable a high-throughput evaluation of the candidate materials’ superconducting critical temperatures.The new features in the PIs’ electronic structure software packages (MAISE and EPW) will be disseminated under the open-source GNU General Public License via well-established platforms and presented at workshops to ensure that the scientific community will benefit from these developments in a timely fashion. The PIs will also train (under)graduate students in computational materials physics and high-performance computing as well as introduce K-12 students to present-day materials research through interactive demonstrations organized with the help of the Physics Outreach Program at Binghamton University. Aimed at fostering the young generation’s interest in STEM disciplines, these efforts will contribute to the development of a skilled workforce for advancing cyberinfrastructure and computational materials research.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.

非技术总结该奖项支持旨在用先进的建模方法设计超导材料的计算研究。超导体在冷却到某一临界温度以下时，显示出传导电流而没有任何电阻的独特性质。发现可通过常压技术合成的新材料和高温超导可以影响能量存储和分配、医学、电子和运输领域的大量新兴技术。该项目将涉及对广阔的成分和结构空间的系统筛选。化学组将包括可以形成牢固结合的层状框架的轻质元素和可以使共价框架稳定和超导的不同金属。为了研究和调整候选材料的关键特性，该团队将为PI小组开发的软件包添加新功能。这些新功能将使人们能够使用人工智能方法研究大规模现象，并使用尖端的电子结构方法评估复杂材料的超导性能。教育活动将集中在培养计算材料科学和高性能计算方面的研究生和本科生。该团队还将参与K-12学生的外联活动，以帮助吸引来自代表性不足的群体的新一代科学家进入科学，技术，工程和数学学科。所有新的计算功能都将免费提供给物理学家、化学家和材料科学家的更广泛的社区。技术总结该奖项支持一个预测可在环境压力下合成的高温超导体的合作项目。该团队的探索性工作已经将层状金属硼碳化物确定为具有目标电子和振动特性的新合成化合物的有前途的材料类别。与可以用各种现有算法进行的基态晶体结构的搜索相比，识别产生亚稳材料的温度和组成依赖性合成路线是一项困难得多的任务。该团队将采用从头算方法和机器学习原子间势的组合来探索可能导致所需亚稳态配置的复杂动力学保护途径。由此产生的结构的大尺寸和可能的无序将使其超导特性的准确描述成为一个相当大的挑战。PI将在各向异性Migdal-Eliashberg框架内引入电子-声子耦合的新描述符和新功能，以实现候选材料超导临界温度的高通量评估。PI电子结构软件包中的新功能（MAISE和EPW）将在开源GNU通用公共许可证下通过以下方式传播：建立了平台并在讲习班上作了介绍，以确保科学界及时从这些发展中受益。PI还将培训（下）计算材料物理和高性能计算的研究生，并通过在宾厄姆顿大学物理外展计划的帮助下组织的互动演示，向K-12学生介绍当今的材料研究。这些努力旨在培养年轻一代对STEM学科的兴趣，将有助于培养一支熟练的劳动力，以推进网络基础设施和计算材料研究。该奖项反映了NSF的法定使命，并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，被认为值得支持。