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.

该奖项是根据2021年《美国救援计划法》（公共法第117-2）的整体资助的。非技术性摘要（为太阳提供动力的核反应）是一种能量来源，具有最高的能量密度之一。但是，缺乏与面向等离子体材料（PFM）相关的理解，该材料位于融合反应堆容器的关键区域，该区域为由游离电子和原子核组成的热，充电的物质状态提供了物理边界，称为血浆。这项IPP-MPS奖支持理论和计算工作，旨在通过设计与等离子表面相互作用的面积等离子结构材料来促进人类工程的融合。 PI和他的团队将制定一个新型的多物理框架，以揭示对结构PFM的表面影响，从而预测其在融合发电厂预期的氢和氦等离子体表面相互作用时的行为。 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数学（STEM）职业通过将基本材料研究整合到年轻学习者特别感兴趣的计划中：为其兴奋而兴奋，这是一种常常无法接近，昂贵的爱好和游戏节目，以熟悉其熟悉并在青年文化中吸引。这些扩展的参与平台尤其激发了学生对材料科学和高性能计算的兴趣。此外，通过与西班牙裔专业工程师协会的合作以及一个后续的虚拟心理平台来帮助学生的兴趣和维持能力，以帮助他们选择未来的课程和机会，因为他们在这些STEM领域建立了对职业的道路。通过设计与等离子表面相互作用的等离子结构材料设计的人类工程融合。通过该项目，PI提出的提案通过准确且计算上有效的第一原理DFT电子结构计算，对基于钨的候选等离子材料（PFM）进行表面影响。完成此目标的拟议研究策略包括：（i）具有化学元素的基本稳定排列的原子结构（散装和在缺陷附近）的构建； （ii）与候选PFM的H和HE表面相互作用参数的评估； （iii）预测这些材料中的表面结构性关系。除了研究工作外，该奖项还支持一项扩大的参与计划，旨在增加种族，性别，性别和社会经济的多样性在STEM职业中的社会经济多样性，通过将基本材料的研究整合到年轻学习者中：为年轻学习者提供兴奋的兴奋性，以培训的培训，以熟悉的方式进行培训，以熟悉的培养和熟练的培养，并以成本的培养和培养的培养，并以成本的培养，并以成本的培养，并且是成本的，并以成本的培养和培养。这些扩展的参与平台尤其激发了学生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以及一个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遇，因为他们在这些STEM领域中建立了对职业的道路。这奖反映了NSF的立法使命，并通过使用基础的智力来评估了Supportiation the Intelligual forsit和Broaditia crcriatia and Scribia cromit和Broadia crscria and Scribia cromit和Broadia crscriatia诚实诚实。