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

该奖项是根据《2021年美国救援计划法案》(公法117-2)整体资助的。非技术核聚变是为太阳能提供动力的核反应，是能量密度最高的能源之一。然而，人们对面向等离子体的材料缺乏了解，这些材料位于聚变反应堆容器的关键区域，为由自由电子和原子核组成的物质的热带电状态提供了物理边界，称为等离子体。LEAPS-MPS奖支持旨在通过设计具有卓越的等离子体-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融合的理论和计算努力。PI和他的团队将制定一个新的多物理框架，以揭示结构PFM的表面效应，预测它们暴露在聚变发电厂中预期的氢和氦等离子体-表面相互作用中的行为。具体地说，它将促进以下方面的知识：(I)原始形式和存在缺陷的钨基PFM的当地化学秩序和分离，以及(Ii)这些材料中表面-结构-性能关系的预测。除了研究努力，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整合到年轻学习者特别感兴趣的项目中，增加种族、性别和社会经济多样性的科学、技术、工程和数学(STEM)职业：将基础材料研究整合到年轻学习者特别感兴趣的项目中：为其作为一种通常难以接近、昂贵的爱好而激动人心，并因其熟悉和吸引年轻人的文化而进行游戏编程。这些拓宽的参与平台尤其有利于激发学生在小学、中学、高中和大学层面对材料科学和高性能计算的兴趣。此外，学生的兴趣将通过与西班牙裔专业工程师协会和后续虚拟指导平台的合作来培养和保持，以帮助他们在这些STEM领域建立自己的职业道路时选择未来的课程和机会。TECHNICAL SUMMARY这个LEAPS-MPS奖项支持旨在通过设计具有卓越的等离子体-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融合的理论和计算努力。通过这个项目，PI建议通过精确和计算高效的第一性原理DFT电子结构计算来揭示H和He表面对候选的钨基面向等离子体材料(PFM)的影响。为实现这一目标而提出的研究战略包括：(1)构建原子结构(包括块体和缺陷附近)，使化学元素具有能量稳定的排列；(2)评估氢和氦与候选全氟甲烷的表面相互作用参数；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整合到年轻学习者特别感兴趣的项目中，增加STEM职业生涯中的种族、性别和社会经济多样性：作为一项通常难以接近、代价高昂的爱好，为其兴奋而航行，并为其熟悉并吸引年轻人文化中的游戏编程。这些拓宽的参与平台尤其有利于激发学生在小学、中学、高中和大学层面对材料科学和高性能计算的兴趣。此外，学生的兴趣将通过与西班牙裔专业工程师协会和后续虚拟指导平台的合作来培养和保持，以帮助他们在这些STEM领域建立自己的职业道路时选择未来的课程和机会。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。

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.