Experimental and Simulation Study of Compositional and Atomic-Scale Ordering Effects on Passivation in Fe-Cr and Ni-Cr Alloys

成分和原子尺度有序化对 Fe-Cr 和 Ni-Cr 合金钝化影响的实验和模拟研究

• 批准号: 1708459
• 负责人: Karl Sieradzki
• 金额: $ 45万
• 依托单位: Arizona State University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2017
• 资助国家: 美国
• 起止时间: 2017-07-01 至 2021-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1708459&HistoricalAwards=false
• 关键词: Experimental; Simulation; Study; Compositional; Atomic

NON-TECHNICAL ABSTRACTStainless steels and iron-chromium and nickel chromium alloys are well known for their excellent corrosion resistance. This behavior stems from a protective atomic-scale protective oxide layer that forms on the surface of stainless steels which if scratched or otherwise breached in some manner reforms within seconds on the surface of the alloy. This self-healing behavior serves as a model for the development modern corrosion protection coating schemes for other families of important alloy systems including aluminum and magnesium. The main objective of the work is to develop simple physically based models for the behavior of stainless steels in order to develop design schemes that can rationalize existing data and identify alloy compositions and atomic-scale effects that can be used to engineer new families of alloys with superior corrosion resistance. The scope of research, which involves laboratory and computational work, affords both undergraduate and graduate students the opportunity for fundamental training in materials electrochemistry and corrosion science. Results of this research are expected to contribute to important issues of national concern connected to both the well being of our infrastructure as well as the development of light-weight metallic alloys used in automotive applications for which corrosion is a major problem.TECHNICAL ABSTRACTWhile it is well known that 10-13 at.% chromium is required for stainless-like behavior of iron alloys, a long standing unanswered question in corrosion science is why? Early work connected "critical" Cr compositions for stainless-like behavior to long-ranged percolation thresholds for random structures but recent density functional calculations that incorporate magnetic interactions have shown that Fe-Cr alloys are unique owing to an inversion in the sign of the heat of mixing occurring at approximately 10 at. % Cr within a solid solution. Importantly, Mössbauer and neutron scattering studies have confirmed the predictions of these calculations for Fe-Cr alloys and revealed that atomic scale ordering can be "tuned" by suitable heat treatment. In order to unravel this mystery the atomic scale structure of Fe-Cr and Ni-Cr alloys is being examined as a function of composition and short-range order. At fixed alloy composition, short-range order is tuned by varying the heat treatment of the alloy. The work will characterize short-range order by atomic-scale chemical imaging of well-prepared alloy surfaces using scanning tunneling microscopy. Computer simulations are performed in order to extract regular solution theory parameters that are then used in Monte Carlo renormalization group calculations to determine how ordering modifies standard percolation thresholds. Electrochemical methods are used to measure how composition and heat treatment affect passivation behaviors in Fe-Cr and Ni-Cr alloys.

非技术摘要不锈钢、铁铬合金和镍铬合金以其优异的耐腐蚀性而闻名。这种行为源于不锈钢表面上形成的原子级保护性氧化层，如果被刮擦或以某种方式破裂，该氧化层会在几秒钟内在合金表面上重新形成。这种自修复行为可以作为开发现代腐蚀防护涂层方案的模型，用于其他重要合金系统系列（包括铝和镁）。这项工作的主要目标是为不锈钢的行为开发简单的基于物理的模型，以便开发设计方案，使现有数据合理化并确定合金成分和原子尺度效应，从而可用于设计具有优异耐腐蚀性的新合金系列。研究范围涉及实验室和计算工作，为本科生和研究生提供了材料电化学和腐蚀科学基础培训的机会。这项研究的结果预计将有助于解决国家关心的重要问题，这些问题涉及我们的基础设施的健康以及汽车应用中使用的轻质金属合金的开发，其中腐蚀是一个主要问题。技术摘要虽然众所周知，铁合金的不锈钢样行为需要 10-13 at.% 的铬，但腐蚀科学中长期悬而未决的问题是为什么？早期的工作将类似不锈钢行为的“关键”Cr成分与随机结构的长程渗滤阈值联系起来，但最近结合磁相互作用的密度泛函计算表明，Fe-Cr合金是独特的，因为混合热的符号在大约10 at时发生反转。固溶体中的Cr%。 重要的是，穆斯堡尔和中子散射研究证实了这些对 Fe-Cr 合金计算的预测，并揭示了原子尺度的有序性可以通过适当的热处理来“调整”。为了解开这个谜团，正在研究 Fe-Cr 和 Ni-Cr 合金的原子尺度结构作为成分和短程有序的函数。在固定的合金成分下，通过改变合金的热处理来调整短程有序。这项工作将使用扫描隧道显微镜对精心准备的合金表面进行原子级化学成像，从而表征短程有序。执行计算机模拟是为了提取正则解理论参数，然后将其用于蒙特卡罗重整化群计算，以确定排序如何修改标准渗流阈值。电化学方法用于测量成分和热处理如何影响 Fe-Cr 和 Ni-Cr 合金的钝化行为。

项目成果

Morphology Evolution during Delithiation of Li-Pb Alloys: Oscillatory Electrochemical Behavior

• DOI: 10.1149/2.0161906jes
• 发表时间: 2019
• 期刊: Journal of The Electrochemical Society
• 影响因子: 3.9
• 作者: K. Geng;Minglu Liu;Yusi Xie;Ashlee Aiello;Erin Karasz;K. Sieradzki

The effect of short-range order on passivation of Fe-Cr alloys

• DOI: 10.1149/2.0871811jes
• 发表时间: 2018
• 期刊: Journal of The Electrochemical Society
• 影响因子: 3.9
• 作者: Minglu Liu;Ashlee Aiello;Yusi Xie;K. Sieradzki

Passivation of Cu-Rh Alloys

• DOI: 10.1149/1945-7111/ac0f60
• 发表时间: 2021-07
• 期刊: Journal of The Electrochemical Society
• 影响因子: 3.9
• 作者: Yusi Xie;Swarnendu Chatterjee;Ling-Zhi Liu;H. Jin;K. Sieradzki

A percolation theory for designing corrosion-resistant alloys

• DOI: 10.1038/s41563-021-00920-9
• 发表时间: 2021-02
• 期刊: Nature Materials
• 影响因子: 41.2
• 作者: Yusi Xie;D. Artymowicz;P. Lopes;Ashlee Aiello;Duo Wang;J. Hart;E. Anber;M. Taheri;H. Zhuang;R. Newman;K. Sieradzki