DMREF/GOALI: Integrated Framework for Design of Alloy-Oxide Structures

几乎所有的金属和合金系统都很容易与空气反应生成氧化物。导致结垢的氧化过程经常以不受控制的方式发生，导致腐蚀和金属降解。然而，在某些情况下，氧化可以通过一种方式进行管理，以产生保护性的氧化膜，使合金在反应环境中耐降解。金属和合金的氧化也可以作为合成新材料的途径，用于广泛的功能应用，如催化剂、锂离子电池和光伏。氧化是建模和预测最具挑战性的非平衡过程之一。这项旨在革新和设计我们的未来的设计材料奖(DMREF)支持基础研究，旨在为预测高性能合金的氧化提供必要的科学基础。它将导致一套集成的建模和实验工具的开发，从而能够合理和定向地设计用于广泛的航空航天、汽车、生物医学和能源转换应用的优质合金。与先进合金领先制造商ATI的密切合作将确保该项目的科学成果具有影响技术的可行途径。这项工作将通过以下方式影响教育、科学和技术：1)提供一个整合了理论、实验和计算的开放框架，使设计具有受控氧化行为的高性能合金成为可能；2)使学生和专业人员接触到尖端的建模、合成和表征工具，从而为他们未来在STEM领域的职业生涯做好准备；以及3)影响氧化和腐蚀问题严重的其他领域。该计划将促进来自代表性不足群体的学生和专业人员参与开放学习环境。诸如金属和合金的氧化等非平衡材料过程仍然知之甚少，也缺乏强有力的理论将宏观行为与电子结构尺度上的性质联系起来。这项研究计划寻求开发和应用一个框架，该框架集成了第一原理统计力学方法、连续介质力学、相变模拟工具和最先进的实验，以使(I)发现氧化等非平衡过程的预测理论，以及(Ii)合理和定向地设计具有受控氧化行为的新合金。将开发将原子和电子结构尺度与连续统尺度联系起来的计算方法。这些方法将与实验(合成和表征)紧密结合，这将有助于验证预测并为模型/理论的发展提供信息。由此产生的多尺度基础设施将使人们能够从机理上理解非平衡过程，并将应用于钛合金氧化的研究，以产生设计具有规定氧化行为的合金所需的科学知识库和理解。这项活动将与工业合作伙伴合作，为设计新的钛合金奠定科学基础，这些钛合金形成保护层，并且由于钛的高活性性质而不容易发生氧化物分解和溶解反应。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。

Nearly every metal and alloy system is susceptible to reaction with air to form an oxide. The oxidation processes leading to scale formation often occur in an uncontrolled manner, resulting in corrosion and metal degradation. In some instances, however, oxidation can be managed in a way to produce a protective scale that makes the alloy resistant to degradation in reactive environments. The oxidation of metals and alloys can also be exploited as routes to synthesizing new materials for wide ranging functional applications such as catalysts, Li-ion batteries and photovoltaics. Oxidation is among the most challenging non-equilibrium processes to model and predict. This Designing Materials to Revolutionize and Engineer our Future (DMREF) award supports basic research directed at developing the scientific foundation necessary to predict oxidation of high performance alloys. It will lead to the development of a suite of integrated modeling and experimental tools that will enable the rational and directed design of superior alloys for wide ranging aerospace, automotive, biomedical and energy conversion applications. The close collaboration with ATI, a leading manufacturer of advanced alloys, will ensure that the scientific outcomes of this project have a viable path for impacting technology. This work will impact education, science, and technology in a cross-cutting effort by: 1) providing an open framework integrating theory, experiment and computation to enable the design of higher-performance alloys with controlled oxidation behavior; 2) exposing students and professionals to cutting-edge modeling, synthesis and characterization tools, thereby preparing them for future careers in STEM fields; and 3) impacting other fields where oxidation and corrosion are significant issues. The program will promote the participation of students and professionals from underrepresented groups in an open learning setting. Non-equilibrium materials processes such as the oxidation of metals and alloys remain poorly understood and lack robust theories that link macroscopic behavior to properties at the electronic structure scale. This research program seeks to develop and apply a framework that integrates first-principles statistical mechanics approaches, continuum mechanics, phase transformation simulation tools and state-of-the-art experiment to enable (i) the discovery of predictive theories of non-equilibrium processes such as oxidation and (ii) the rational and directed design of new alloys with controlled oxidation behavior. Computational approaches will be developed that link the atomic and electronic structure scales with the continuum scales. These approaches will be tightly integrated with experiment (synthesis and characterization), which will serve to validate predictions and inform model/theory development. The resultant multi-scale infrastructure will enable the development of a mechanistic understanding of non-equilibrium processes and will be applied in a study of the oxidation of Ti alloys to generate the scientific knowledge base and understanding needed to design alloys that have prescribed oxidation behavior. This activity, in collaboration with the industrial partner, will lay the scientific foundation to enable the design of new Ti alloys that form protective scales and that are not susceptible to oxide decomposition and dissolution reactions due to the highly reactive nature of Ti.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.