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

DMREF/GOALI：合金氧化物结构设计集成框架

• 批准号: 1729166
• 负责人: Anton Van der Ven
• 金额: $ 120万
• 依托单位: University of California-Santa Barbara
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2018
• 资助国家: 美国
• 起止时间: 2018-04-01 至 2022-03-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1729166&HistoricalAwards=false
• 关键词: DMREF; GOALI; Integrated; Framework; Design

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.

几乎每一种金属和合金系统都容易与空气反应形成氧化物。导致结垢的氧化过程通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，氧化可以以产生保护性氧化皮的方式进行管理，该保护性氧化皮使合金在反应性环境中抵抗降解。金属和合金的氧化也可以用作合成新材料的途径，用于广泛的功能应用，如催化剂，锂离子电池和光催化剂。氧化是最具挑战性的非平衡过程建模和预测。该奖项旨在支持基础研究，旨在开发预测高性能合金氧化所需的科学基础。它将导致一套集成的建模和实验工具的开发，这将使合理和指导设计的上级合金广泛的航空航天，汽车，生物医学和能源转换应用。与先进合金的领先制造商ATI的密切合作将确保该项目的科学成果为影响技术提供可行的途径。这项工作将影响教育，科学和技术的交叉努力：1）提供一个开放的框架，集成理论，实验和计算，使设计具有可控氧化行为的高性能合金; 2）让学生和专业人士接触尖端的建模，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）影响氧化和腐蚀是重要问题的其它领域。该计划将促进来自代表性不足群体的学生和专业人士参与开放式学习环境。 非平衡材料的过程，如金属和合金的氧化仍然知之甚少，缺乏强大的理论联系宏观行为的性质在电子结构尺度。该研究计划旨在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，以实现（i）发现非平衡过程的预测理论，如氧化和（ii）具有受控氧化行为的新合金的合理和定向设计。计算方法将被开发，链接的原子和电子结构尺度与连续尺度。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/理论开发提供信息。由此产生的多尺度基础设施将能够发展对非平衡过程的机械理解，并将应用于钛合金氧化的研究，以生成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，在与工业合作伙伴的合作，将奠定科学基础，使新的钛合金的设计，形成保护性的鳞片和不易受氧化物分解和溶解反应，由于钛的高活性的性质。这个奖项反映了NSF的法定使命，并已被认为是值得支持的评估使用基金会的智力价值和更广泛的影响审查标准。

项目成果

Comparing crystal structures with symmetry and geometry

• DOI: 10.1038/s41524-021-00627-0
• 发表时间: 2021-10
• 期刊: npj Computational Materials
• 影响因子: 9.7
• 作者: John C. Thomas;A. Natarajan;A. Van der Ven

mechanoChemML: A software library for machine learning in computational materials physics

• DOI: 10.1016/j.commatsci.2022.111493
• 发表时间: 2021-12
• 期刊: ArXiv
• 作者: X. Zhang;G. Teichert;Z. Wang;M. Duschenes;S. Srivastava;A. Sunderarajan;E. Livingston;K. Garikipati

Variational Extrapolation of Implicit Schemes for General Gradient Flows

• DOI: 10.1137/19m1283963
• 发表时间: 2019-08
• 期刊: ArXiv
• 作者: Alexander Zaitzeff;S. Esedoglu;K. Garikipati

On the Voronoi Implicit Interface Method

关于Voronoi隐式接口方法

• DOI: 10.1137/18m1222569
• 发表时间: 2019
• 期刊: SIAM Journal on Scientific Computing
• 影响因子: 3.1
• 作者: Zaitzeff, Alexander;Esedoglu, Selim;Garikipati, Krishna
• 通讯作者: Garikipati, Krishna

A mechanical model reveals that non-axisymmetric buckling lowers the energy barrier associated with membrane neck constriction

机械模型揭示非轴对称屈曲降低了与膜颈收缩相关的能量势垒

• DOI: 10.1039/c9sm01494b
• 发表时间: 2020
• 期刊: Soft Matter
• 影响因子: 3.4
• 作者: Vasan, R.;Rudraraju, S.;Akamatsu, M.;Garikipati, K.;Rangamani, P.
• 通讯作者: Rangamani, P.