LEAPS-MPS: Unraveling the Surface Effects on Tungsten-Based Plasma-Facing Materials Through First-Principles Calculations

LEAPS-MPS：通过第一性原理计算揭示钨基等离子体表面材料的表面效应

• 批准号: 2213272
• 负责人: David Cereceda
• 金额: $ 24.95万
• 依托单位: Villanova University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2022
• 资助国家: 美国
• 起止时间: 2022-09-01 至 2024-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2213272&HistoricalAwards=false
• 关键词: LEAPS; MPS; Unraveling; Surface; Effects

This award is funded in whole under the American Rescue Plan Act of 2021 (Public Law 117-2).NONTECHNICAL SUMMARYFusion, the nuclear reaction that powers the sun, is an energy source with one of the highest energy densities. However, there is a lack of understanding associated with the plasma-facing materials (PFMs), which are located in a critical region of the fusion reactor vessel that provides the physical boundary for the hot, charged state of matter composed of free electrons and atomic nuclei, called the plasma. This LEAPS-MPS award supports theoretical and computational efforts that aim to facilitate human-engineered fusion through the design of plasma-facing structural materials with superior plasma-surface interactions. The PI and his team will formulate a novel multi-physics framework to unravel surface effects on structural PFMs, predicting their behavior when exposed to the hydrogen and helium plasma-surface interactions expected in fusion power plants. Specifically, it will advance the state of knowledge regarding (i) the local chemical order and segregation of tungsten-based PFMs both in pristine form and in the presence of defects, and (ii) the prediction of the surface-structure-property relationships in these materials.In addition to the research efforts, this award also supports a broadening participation plan which is aimed at increasing racial, gender, and socioeconomic diversity in Science, Technology, Engineering, and Mathematics (STEM) careers by integrating fundamental materials research into programs of particular interest to young learners: sailing for its excitement as an often inaccessible, costly hobby, and game programming for its familiarity and draw within youth culture. These broadening participation platforms are especially conducive to sparking students’ interest in Materials Science and High-Performance Computing at the elementary, middle, high school, and college levels. Additionally, students’ interests will be nurtured and sustained through the collaboration with the Society of Hispanic Professional Engineers and a follow-up virtual mentoring platform to help them choose future courses and opportunities as they build their paths toward careers in these STEM fields.TECHNICAL SUMMARYThis LEAPS-MPS award supports theoretical and computational efforts that aim to facilitate human-engineered fusion through the design of plasma-facing structural materials with superior plasma-surface interactions. Through this project, the PI proposes to unravel the H and He surface effects on candidate tungsten-based plasma-facing materials (PFMs) through accurate and computationally efficient first-principles DFT electronic structure calculations. The proposed research strategy for accomplishing this objective include: (i) the construction of atomistic structures (both in bulk and in the vicinity of defects) with energetically-stable arrangements of chemical elements; (ii) the assessment of the H and He surface-interaction parameters with the candidate PFMs; and (iii) the prediction of the surface-structure-property relationships in these materials.In addition to the research efforts, this award also supports a broadening participation plan which is aimed at increasing racial, gender, and socioeconomic diversity in STEM careers by integrating fundamental materials research into programs of particular interest to young learners: sailing for its excitement as an often inaccessible, costly hobby, and game programming for its familiarity and draw within youth culture. These broadening participation platforms are especially conducive to sparking students’ interest in Materials Science and High-Performance Computing at the elementary, middle, high school, and college levels. Additionally, students’ interests will be nurtured and sustained through the collaboration with the Society of Hispanic Professional Engineers and a follow-up virtual mentoring platform to help them choose future courses and opportunities as they build their paths toward careers in these STEM fields.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.

该奖项的资金全部根据《2021 年美国救援计划法案》（公法 117-2）提供。 非技术摘要核聚变是为太阳提供动力的核反应，是一种能量密度最高的能源。缺乏对面向等离子体材料（PFM）的了解，这些材料位于聚变反应堆容器的关键区域，为物质的热带电状态提供了物理边界，该 LEAPS-MPS 奖项支持旨在通过设计具有卓越等离子体-表面相互作用的面向等离子体的结构材料来促进人类工程聚变的理论和计算工作。制定一种新颖的多物理框架来揭示结构 PFM 的表面效应，预测其在聚变发电厂中暴露于氢和氦等离子体表面相互作用时的行为。具体来说，它将推进有关 (i) 的知识水平。原始形式和存在缺陷的钨基 PFM 的局部化学顺序和偏析，以及 (ii) 这些材料中表面-结构-性能关系的预测。除了研究工作外，该奖项还支持一项扩大参与计划，旨在通过将基础材料研究融入年轻学习者特别感兴趣的项目中，增加科学、技术、工程和数学 (STEM) 职业中的种族、性别和社会经济多样性：为年轻学习者特别感兴趣的项目而航行：为它的兴奋而航行这些广泛的参与平台特别有利于激发小学、初中、高中和大学学生对材料科学和高性能计算的兴趣。此外，学生将通过与西班牙专业工程师协会和后续虚拟指导平台的合作得到培养和维持，帮助他们在这些 STEM 兴趣领域建立职业道路时选择未来的课程和机会。 技术摘要该 LEAPS-MPS 奖项支持理论和计算工作，旨在通过设计具有卓越等离子体-表面相互作用的面向等离子体的结构材料来促进人类工程聚变。通过该项目，PI 建议揭示 H 和 He 表面效应。通过准确且计算高效的第一原理 DFT 电子结构计算候选钨基等离子体材料（PFM）。为实现这一目标而提出的研究策略包括：（i）原子结构的构建。 （在本体和缺陷附近）化学元素的能量稳定排列；(ii) 与候选 PFM 的 H 和 He 表面相互作用参数的评估；以及 (iii) 表面结构的预测； -这些材料中的财产关系。除了研究工作外，该奖项还支持一项扩大参与计划，旨在通过将基础材料研究融入年轻学习者特别感兴趣的项目中，增加 STEM 职业中的种族、性别和社会经济多样性： 航行是因为它经常令人兴奋这些广泛的参与平台特别有利于激发小学、初中、高中和大学学生对材料科学和高性能计算的兴趣。此外，学生将通过与西班牙专业工程师协会和后续虚拟指导平台的合作得到培养和维持，帮助他们在这些 STEM 兴趣领域构建职业道路时选择未来的课程和机会。该奖项反映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，NSF 的法定使命被认为值得支持。