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

该奖项全部由《2021年美国救援计划法案》（公法117-2）资助。核聚变，即为太阳提供能量的核反应，是能量密度最高的能源之一。然而，人们对等离子体表面材料（PFMs）缺乏了解，PFMs位于聚变反应堆容器的一个关键区域，该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物理边界，称为等离子体。该leap - mps奖支持理论和计算方面的努力，旨在通过设计具有优越等离子体表面相互作用的等离子体面向结构材料，促进人类工程融合。PI和他的团队将制定一个新的多物理场框架来揭示结构pfm的表面效应，预测它们在暴露于聚变发电厂预期的氢和氦等离子体表面相互作用时的行为。具体而言，它将推进以下方面的知识状态：(i)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）预测这些材料的表面-结构-性能关系。除了研究工作之外，该奖项还支持一个扩大参与计划，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，从而增加科学、技术、工程和数学（STEM）职业中的种族、性别和社会经济多样性：帆船运动是一项令人兴奋的、通常难以接近的、昂贵的爱好，而游戏编程则是一项熟悉并吸引年轻人的文化。这些不断扩大的参与平台尤其有助于激发学生在小学、初中、高中和大学阶段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的合作和后续的虚拟指导平台来培养和维持，以帮助他们选择未来的课程和机会，因为他们在这些STEM领域建立自己的职业道路。该leap - mps奖支持理论和计算方面的努力，旨在通过设计具有优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融合。通过该项目，PI提出通过精确且计算效率高的第一性原理DFT电子结构计算来揭示候选钨基等离子体表面材料（PFMs）的H和He表面效应。为实现这一目标，提出的研究策略包括：(i)构建具有化学元素能量稳定排列的原子结构（包括体积和缺陷附近）；（ii）与候选PFMs的H和He表面相互作用参数的评估；（三）预测这些材料的表面-结构-性能关系。除了研究工作之外，该奖项还支持一个扩大参与计划，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，从而增加STEM职业中的种族、性别和社会经济多样性：帆船运动是一项令人兴奋的、通常难以接近的、昂贵的爱好，而游戏编程则是一项熟悉并吸引年轻人的文化。这些不断扩大的参与平台尤其有助于激发学生在小学、初中、高中和大学阶段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的合作和后续的虚拟指导平台来培养和维持，以帮助他们选择未来的课程和机会，因为他们在这些STEM领域建立自己的职业道路。该奖项反映了美国国家科学基金会的法定使命，并通过使用基金会的知识价值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.