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）资助的。非技术性概述核聚变，为太阳提供动力的核反应，是一种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（PFMs）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热带电状态物质（称为等离子体）提供物理边界。该LEAPS-MPS奖项支持旨在通过设计具有上级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工作。PI和他的团队将制定一个新的多物理框架，以解开结构PFMs的表面效应，预测它们在暴露于聚变发电厂中预期的氢和氦等离子体表面相互作用时的行为。具体而言，它将推进有关（i）钨基PFMs在原始形式和存在缺陷的情况下的局部化学顺序和分离，以及（ii）这些材料中表面-结构-性能关系的预测的知识状态。除了研究工作，该奖项还支持旨在增加种族，性别，科学，技术，工程和数学（STEM）职业的社会经济多样性，将基础材料研究融入年轻学习者特别感兴趣的课程中：航行作为一种经常难以接近的，昂贵的爱好，以及游戏编程的熟悉性和吸引力。 这些拓宽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，本发明还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领域建立了自己的职业道路。面向具有上级等离子体-表面相互作用的结构材料。通过这个项目，PI建议通过准确和计算效率高的第一性原理DFT电子结构计算来解开H和He对候选钨基等离子体面对材料（PFMs）的表面效应。为实现这一目标，提出的研究策略包括：（i）构建原子结构（在体和在附近的缺陷）与化学元素的能量稳定的安排;（ii）的H和He表面相互作用参数的候选PFMs的评估;以及（iii）预测这些材料中的表面-结构-性能关系。除了研究工作之外，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纳入年轻学习者特别感兴趣的计划，增加STEM职业的种族，性别和社会经济多样性：帆船运动是一种令人兴奋的、经常难以接近的、昂贵的爱好，而游戏编程则是因为它在青年文化中的熟悉和吸引力。 这些拓宽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，本发明还学生的兴趣将通过与西班牙裔专业工程师协会的合作得到培养和维持，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力进行评估，被认为值得支持审查标准。

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.