Collaborative Research: Microscopic Mechanism of Surface Oxide Formation in Multi-Principal Element Alloys

合作研究：多主元合金表面氧化物形成的微观机制

• 批准号: 2219489
• 负责人: Wei Chen
• 金额: $ 25万
• 依托单位: Northwestern 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 2025-08-31
• 项目状态: 未结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2219489&HistoricalAwards=false
• 关键词: Collaborative; Research; Microscopic; Mechanism; Surface

NON-TECHNICAL SUMMARYMulti-principal element alloys (MPEAs) are compositionally complex alloys consisting of five or more elements in relatively equal proportions. Certain MPEAs have demonstrated superior mechanical properties (e.g., hardness, strength) unattainable from traditional alloys, making them ideal for high temperature applications (e.g., gas turbine blades and surface coatings for reentry vehicles). Incidentally, degradation by oxidation is a critical material challenge that must still be overcome to improve performance in such applications. Due to the complex compositional combinations, making oxidation resistant MPEAs is nontrivial. In this project, composition-processing-structure-property relationships for oxidation-resistant MPEAs are established through state-of-the-art experimental characterizations and computer simulations, guided by an artificial intelligence (AI) assisted innovative data-adaptive discovery strategy. Fundamentally, the oxidation mechanism¬ from the atomic to micro-meter scale is studied through both experimental discovery and machine learning embedded within a materials design and surface engineering framework. The results of this project enable an advanced materials paradigm for the discovery and creation of oxidation resistant MPEAs applicable for high temperature operations. TECHNICAL SUMMARYMulti-principal element alloys (MPEAs) are concentrated random solid-solutions typically consisting of five or more elements in significant proportions. While the remarkable mechanical properties (e.g., hardness, or strength) of certain MPEAs have encouraged their potential use for components operating at high temperatures such as those found in gas turbine blades or surface coatings for reentry vehicles. At the operation conditions for such components, degradation by oxidation remains a critical materials challenge. Consequently, during synthesis of oxidation resistant MPEAs, the versatility in elemental compositions for these complex alloys translates to an extensive range of possible oxidation products, many with poor resistance to the penetration of oxygen into the bulk alloy. To address this challenge and explore the associated enormous composition-processing-structure-property landscape, the oxidation mechanism¬ from atomic scale oxygen chemisorption to micro-meter oxide scale formation are studied by an innovative and experimentally validated data-guided adaptive approach. A surface engineering paradigm for the synthesis and processing of MPEAs with improved oxidation resistance are being developed. Central to the proposed framework are four research developments: (1) MPEA Concept Exploration; (2) Surface Engineering & Atomic Characterization; (3) Density Functional Theory Calculations; and (4) Adaptive Discovery. The results of this research are expected to have significant economic impact on society through innovations in surface-engineered MPEAs across a wide range of industries such as energy, hypersonic applications, defense and healthcare. This timely research lies within the domains of fundamental materials physics, predictive synthesis, and data science and offers unique collaborative and interdisciplinary research and training experiences for researchers across the fields of surface physics, material science, data analytics, and computational materials. Research is integrated with education through cross-university teaching and assessment, exchange-visits and co-advised student training coupled with technology innovation and entrepreneurial experiences. In this project, PIs also actively engage with programs for pre-college women and underrepresented minority students to encourage them to pursue STEM careers.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.

非技术摘要多权元素合金（MPEA）是由相对比例相对比例的五个或更多元素组成的合成合金。某些MPEA表现出了传统合金无法获得的优越的机械性能（例如，硬度，强度），使其非常适合高温应用（例如，燃气轮机叶片和重新进入车辆的表面涂料）。顺便说一句，氧化降解是一个关键的物质挑战，必须克服以提高此类应用中的性能。由于复杂的组成组合，使抗氧化的MPEA是不平凡的。在这个项目中，在人工智能（AI）辅助创新的数据自动发现策略的指导下，通过最先进的实验性特征和计算机模拟建立了抗氧化MPEA的组成处理结构 - 特性关系。从根本上讲，通过实验发现和机器学习嵌入了材料设计和表面工程框架中的实验发现和机器学习，研究了从原子到微米量表的氧化机制。该项目的结果使高级材料范式可以发现和创建适用于高温操作的耐氧化MPEAS。技术摘要元素元素合金（MPEA）是浓缩的随机固体，通常由五个或更多的元素组成，其比例很大。尽管某些MPEA的显着的机械性能（例如硬度或强度）鼓励它们潜在用于在高温下运行的组件，例如在燃气轮机叶片中发现的组件或用于重新进入车辆的表面涂料。在此类组件的运行条件下，氧化降解仍然是一个关键的物质挑战。因此，在合成抗氧化抗MPEA的过程中，这些复杂合金的元素组成中的多功能性转化为广泛的可能的氧化物产物，许多产品对氧气渗透到散装合金中的耐药性较差。为了应对这一挑战并探索相关的增强的组成过程结构 - 构成景观，通过创新且经过实验验证的数据指导的适应性方法研究了从原子量表氧化学吸收到微米氧化物量表形成的氧化物机制。正在开发用于合成和加工MPEA具有改善氧化耐药性的表面工程范式。拟议框架的核心是四个研究发展：（1）MPEA概念探索； （2）表面工程和原子表征； （3）密度功能理论计算； （4）自适应发现。预计这项研究的结果将通过在能源，高超音速应用，国防和医疗保健等各种行业的表面工程MPEA中的创新对社会产生重大的经济影响。这项及时的研究在于基本材料物理，预测合成以及数据科学领域，并为整个地表物理学，材料科学，数据分析和计算材料领域的研究人员提供了独特的协作和跨学科研究和培训经验。通过跨大学教学和评估，交流访问和共同审议的学生培训以及技术创新和企业家经验，将研究与教育融为一体。在该项目中，PI还积极参与预科妇女和代表性不足的少数族裔学生的计划，以鼓励她们从事STEM职业。该奖项反映了NSF的法定使命，并被认为是通过基金会的知识分子的智力优点和更广泛的影响来通过评估来支持的珍贵。