Collaborative Research: Compositional and Atomic-Scale Ordering Effects on Aqueous Passivation of Binary BCC and FCC Alloys

合作研究：二元 BCC 和 FCC 合金水相钝化的成分和原子尺度有序效应

基本信息

批准号：
2208848
负责人：
Karl Sieradzki
金额：
$ 42.49万
依托单位：
Arizona State 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：
2022-08-01 至 2025-07-31
项目状态：
未结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=2208848&HistoricalAwards=false
关键词：
Collaborative Research Compositional Atomic Scale

项目摘要

NON-TECHNICAL SUMMARY Unlike stainless steels, many other metals undergo severe corrosion in wet environments. Corrosion is a destructive electrochemical reaction that can impose significant human and financial loss in the aerospace industry and in infrastructure repair (e.g., buildings, bridges, potable water pipelines, nuclear/conventional power generation and nuclear waste storage). Corrosion can even limit the lifetime of biomedical implants. When corrosion resistant metallic alloys are exposed to corrosive agents occurring in water, they naturally evolve a thin protective surface film only a few nanometers thick called an oxide. The corresponding corrosion rate, as a result of metal loss, is less than one micrometer per year resulting in exceptionally long service lifetimes. The goal of this collaborative research project is to use simulations and experiments to develop an atomic scale understanding of the oxide formation process that occurs on alloys. This knowledge will be used to guide models that inform the design of next generation corrosion-resistant metallic alloys. This project also includes a range of activities to broaden participation of underrepresented minorities in science while providing an opportunity for training in materials electrochemistry and corrosion science. TECHNICAL SUMMARY The goal of this collaborative project is to develop analytical and numerical aqueous passivation models of binary alloys and validate them using multimodal experiments, first-principles-based quantum mechanical models, and kinetic Monte Carlo simulations. Key parameters to disentangle include contributions from alloy crystal structure, composition, chemical short-range order, and composition of electrolyte. The scientific question posed in this research is whether short-range order can be used as a materials processing knob that can be tuned to enhance corrosion resistance. The project integrates a variety of specialized techniques including: (i) Electrochemical techniques of linear sweep voltammetry and chronocoulometry. (ii) Inductively coupled plasma mass spectroscopy to monitor oxidative dissolution of alloy components for correlative analysis with theoretical predictions. (iii) Characterization of short-range order parameters using synchrotron light sources. (iv) Ultra-high vacuum scanning probe microscopy for real-space statistical characterization of short-range order on alloy single crystal surfaces. (v) Density functional theory-derived interatomic potentials as inputs for both kinetic Monte Carlo simulations of alloy passivation and large-scale Monte Carlo renormalization group techniques for determining the effect of short-range order on site percolation thresholds. The project also addresses workforce supply needs for securing and modernizing national infrastructure through three efforts. The first involves students in interdisciplinary research environments with training in thermodynamics of alloys, computational modeling, electrochemistry, and corrosion. The second develops new electrochemical materials courses for undergraduate and graduate students to improve workforce competencies. The third is a STEAM (STEM plus Arts) “Material Alchemy” weekend program capable of engaging underrepresented students in K-9.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.

与不锈钢不同，非技术总结，许多其他金属在湿环境中经历了严重的腐蚀。腐蚀是一种破坏性的电化学反应，可以在航空航天行业和基础设施修复中造成重大的人类和财务损失（例如，建筑物，桥梁，饮用水管道，核/传统的电力和核废料存储）。腐蚀甚至可以限制生物医学侵略的寿命。当耐腐蚀金属合金暴露于水中发生的腐蚀剂时，它们自然会进化出薄薄的保护性表面膜，只有几种称为氧化物的厚度厚的纳米厚。由于金属损失的结果，相应的腐蚀速率每年少于一个千分尺，导致服务寿命异常长。该协作研究项目的目的是使用模拟和实验来对合金上发生的氧化物形成过程进行原子规模的理解。这些知识将用于指导模型，以告知下一代耐腐蚀金属合金的设计。该项目还包括一系列活动，以扩大代表性不足的少数群体在科学方面的参与，同时为材料电化学和腐蚀科学的培训提供了机会。技术总结该协作项目的目的是开发二进制合金的分析和数值水性钝化模型，并使用多模式实验，基于第一原理的量子机械模型和动力学蒙特卡洛模拟对其进行验证。拆卸的关键参数包括合金晶体结构，组成，化学短距离顺序和电解质组成的贡献。这项研究提出的科学问题是，是否可以将短期顺序用作可以调节以增强耐腐蚀性的材料处理旋钮。该项目集成了各种专业技术，包括：（i）线性扫描伏安法和计时仪的电化学技术。（ii）电感耦合等离子体质谱法监测合金成分的氧化溶解，以使用理论预测进行正确的分析。（iii）使用Synchrotron Light源表征短订单参数。（iv）超高真空扫描探针显微镜，用于合金单晶表面上短距离顺序的真实空间统计表征。（v）密度功能理论衍生的原子势作为合金钝化的动力学蒙特卡洛模拟和大规模蒙特卡洛重新归一化组技术，用于确定短距离顺序对现场成员阈值的影响。该项目还解决了通过三项努力来确保和现代化国家基础设施的劳动力供应需求。第一个涉及学生在跨学科研究环境中进行合金热力学，计算建模，电化学和腐蚀的培训。第二个为本科生和研究生开发了新的电化学材料课程，以提高劳动力能力。第三个是蒸汽（STEM加艺术）的“物质炼金术”周末计划，能够吸引代表性不足的学生参加K-9。该奖项反映了NSF的法定任务，并被认为是值得通过基金会的知识分子和更广泛影响的评估评估标准来通过评估来获得支持的。