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Investigation of corrosion inhibition and adsorption properties of quinoxaline derivatives on metal surfaces through DFT and Monte Carlo simulations 通过 DFT 和蒙特卡罗模拟研究喹喔啉衍生物在金属表面的缓蚀和吸附特性
IF 2.7 4区 材料科学 Q3 ELECTROCHEMISTRY Pub Date : 2024-07-19 DOI: 10.1515/corrrev-2024-0007
Y. H. Azeez, D. Mamand, R. Omer, A. H. Awla, Karzan A. Omar
This work presents a multiscale theoretical investigation into the potential of quinoxaline derivatives (Q1–Q6) as corrosion inhibitors for various metals (Fe(110), Cu(111), and Al(110)). Employing a combined approach combining density functional theory (DFT) and Monte Carlo simulations, we explore the relationship between molecular structure, electronic properties, and adsorption behavior. Density functional theory (DFT) and molecular dynamics simulations (MDS) were used to investigate the electronic characteristics of diverse compounds. The study included key parameters including highest occupied molecular orbital energy (E HOMO), lowest unoccupied molecular orbital energy (E LUMO), energy gap (E g) between E LUMO and E HOMO, dipole moment, global hardness, softness (σ), ionization energy (I), electron affinity (A), electronegativity (χ), back-donation energy E b−d, global electrophilicity (ω), electron transfer, global nucleophilicity (ε), and total energy (sum of electronic and zero-point energies). These properties, alongside adsorption energies (following the trend Q6 > Q2 > Q3 > Q4 > Q5 > Q1), are used to identify promising inhibitor candidates and establish structure–property relationships governing their effectiveness. The results suggest that inhibitor efficiency increases with a decreasing energy gap between frontier orbitals. Notably, the protonated state of Q6 exhibits high reactivity, low stability, and strong adsorption, making it a potential candidate for further exploration. This comprehensive theoretical approach offers crucial insights for the conceptual development of new and powerful corrosion inhibitors.
本研究对喹喔啉衍生物(Q1-Q6)作为各种金属(Fe(110)、Cu(111) 和 Al(110))腐蚀抑制剂的潜力进行了多尺度理论研究。我们采用密度泛函理论(DFT)和蒙特卡罗模拟相结合的方法,探索了分子结构、电子特性和吸附行为之间的关系。密度泛函理论(DFT)和分子动力学模拟(MDS)被用来研究各种化合物的电子特性。研究的关键参数包括最高占有分子轨道能(E HOMO)、最低未占有分子轨道能(E LUMO)、E LUMO 和 E HOMO 之间的能隙(E g)、偶极矩、全局硬度、软度(σ)、电离能(I)、电子密度(σ)、电导率(σ)、电离能 (I)、电子亲和力 (A)、电负性 (χ)、反奉献能 E b-d、全局亲电性 (ω)、电子转移、全局亲核性 (ε) 和总能(电子能和零点能之和)。这些特性与吸附能(遵循 Q6 > Q2 > Q3 > Q4 > Q5 > Q1 的趋势)一起,被用来识别有希望的候选抑制剂,并建立结构-特性关系来控制其有效性。研究结果表明,随着前沿轨道之间能量差距的减小,抑制剂的效率也随之提高。值得注意的是,Q6 的质子化状态表现出高反应性、低稳定性和强吸附性,使其成为进一步探索的潜在候选物质。这种全面的理论方法为新型强力缓蚀剂的概念开发提供了重要的启示。
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引用次数: 0
Phytochemicals as eco-friendly corrosion inhibitors for mild steel in sulfuric acid solutions: a review 植物化学物质作为硫酸溶液中低碳钢的生态友好型缓蚀剂:综述
IF 2.7 4区 材料科学 Q3 ELECTROCHEMISTRY Pub Date : 2024-07-18 DOI: 10.1515/corrrev-2024-0018
Shobhana Sharma, A. S. Solanki, A. Thakur, Ankit Sharma, Ashish Kumar, S. K. Sharma
Plant extracts represent abundant sources of biomolecules distributed throughout various plant parts. These biomolecules are extracted using diverse solvents and methods. Within these plant extracts lie bioactive compounds, known for their antioxidant properties and anticorrosive capabilities. Detecting and isolating these active biomolecules from plant extracts necessitates analytical techniques such as gas chromatography-mass spectrometry and liquid chromatography-mass spectrometry. The active biomolecules within plant extracts contain heteroatoms within their structures, facilitating their adsorption on steel surfaces and conferring corrosion inhibition properties. The advantages of plant extracts as green corrosion inhibitors include ready availability, ease of application, eco-friendly characteristics, and cost-effectiveness. These extracts adhere to steel surfaces, blocking their active sites and effectively reducing the corrosion rate. This review consolidates the findings on the corrosion inhibition potential of plant extracts from various plant parts, elucidating their performance in different concentrations of sulfuric acid.
植物提取物是生物大分子的丰富来源,分布在植物的各个部分。这些生物大分子使用不同的溶剂和方法提取。这些植物提取物中含有生物活性化合物,具有抗氧化性和防腐性。从植物提取物中检测和分离这些活性生物大分子需要气相色谱-质谱法和液相色谱-质谱法等分析技术。植物萃取物中的活性生物分子结构中含有杂原子,这有利于它们吸附在钢铁表面并赋予其缓蚀特性。植物萃取物作为绿色缓蚀剂的优点包括随时可用、易于应用、生态友好和成本效益高。这些提取物附着在钢铁表面,阻断其活性位点,有效降低腐蚀速率。本综述汇总了从不同植物部位提取的植物萃取物的缓蚀潜力研究成果,阐明了它们在不同浓度硫酸中的性能。
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引用次数: 0
Corrosion mechanism of K411 superalloy in sulfur-containing environment: sulfidation promoting internal nitridation K411 超级合金在含硫环境中的腐蚀机理:硫化促进内部氮化
IF 2.7 4区 材料科学 Q3 ELECTROCHEMISTRY Pub Date : 2024-07-18 DOI: 10.1515/corrrev-2024-0005
Ren Yu, Yao Wang, Lei Wang, Xiangwei Jiang, Jiasheng Dong
Corrosion exposure study was conducted on the commercial nickel-based K411 superalloy in a simulated gas turbine operating environment (air + 2 vol% SO2) at 900 °C up to 2000 h. The corrosion behavior of the alloy was quantificationally analyzed from both morphological and chemical points with SEM, XRD, EDS, and EPMA. The results show that the formation of fine TiN inside the oxide layer can be strongly accelerated with the introduction of SO2. Sulfide is assumed as diffusion channels for gas molecules that accelerate internal nitridation. Large-volume variation caused by the TiN formation leads to a stress gradient, which induces Cr and Ni elements from inside to the surface of the alloy. The oxide scales release the compressive stresses generated by internal nitridation through forming protrusions on the surface, which is a potential risk for alloy failure. The corrosion behavior of K411 superalloy is controlled by a combination of oxidation, sulfidation, and internal nitridation whereby the relevant corrosion mechanism has been given.
在 900 °C 的模拟燃气轮机运行环境(空气 + 2 vol% SO2)中,对商用镍基 K411 超级合金进行了长达 2000 小时的腐蚀暴露研究。利用扫描电镜、XRD、EDS 和 EPMA 从形态和化学角度对合金的腐蚀行为进行了定量分析。结果表明,引入二氧化硫后,氧化层内细小 TiN 的形成速度明显加快。硫化物被认为是气体分子的扩散通道,可加速内部氮化。TiN 形成引起的大体积变化会导致应力梯度,从而将铬和镍元素从合金内部引向表面。氧化鳞片通过在表面上形成突起释放内部氮化产生的压应力,这是合金失效的潜在风险。K411 超合金的腐蚀行为是由氧化、硫化和内部氮化共同控制的,由此给出了相关的腐蚀机理。
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引用次数: 0
The impact of loading rate on chloride induced stress corrosion cracking of 304L stainless steel 加载速率对 304L 不锈钢氯化物应力腐蚀开裂的影响
IF 2.7 4区 材料科学 Q3 ELECTROCHEMISTRY Pub Date : 2024-07-16 DOI: 10.1515/corrrev-2024-0051
Sarah M. Blust, James T. Burns
The influence of applied loading rate (dK/dt) on stress corrosion cracking (SCC) behavior in annealed 304L stainless steel immersed in 4.7 M MgCl2 solution was assessed at varying temperatures from 23 °C to 70 °C. Measured crack growth rates obtained under rising K loading (dK/dt > 0) are compared to those obtained during static K testing. A rising K-based loading protocol was found to yield more conservative crack growth rates across all temperatures, with the variation in crack growth rates (and therefore the dependence in loading rate) decreasing with increasing environmental severity.
在 23 °C 至 70 °C 的不同温度下,评估了应用加载速率(dK/dt)对浸入 4.7 M MgCl2 溶液中的退火 304L 不锈钢应力腐蚀开裂(SCC)行为的影响。将在 K 值升高加载(dK/dt > 0)条件下测得的裂纹生长率与静态 K 值测试中测得的裂纹生长率进行了比较。结果发现,基于 K 值上升的加载方案在所有温度下都能产生更保守的裂纹生长率,裂纹生长率的变化(以及加载速率的依赖性)随着环境严重程度的增加而减小。
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引用次数: 0
On relating quasi-static load threshold K1scc to K1c 关于准静态负载阈值 K1scc 与 K1c 的关系
IF 2.7 4区 材料科学 Q3 ELECTROCHEMISTRY Pub Date : 2024-07-16 DOI: 10.1515/corrrev-2023-0144
A. Vasudevan, Daniel Kujawski, Ronald M. Latanision
It is common to observe that monotonic K1c (lab air) and K1scc (NaCl solution) decrease with increasing YS of an alloy. K1c is measured in lab air and K1scc in an aqueous solution such as NaCl. It is noted that K1c is not considered as a subcritical parameter while K1scc is. Interestingly, for a given alloy, both these parameters seem to be inter-related. That is, K1scc is linearly related to K1c, such that K1scc increases with increasing K1c. This may indicate that plasticity is affecting the K1scc behavior. This article looks into the conditions that affect K1scc for steels, Al-alloys, and Ti-alloys. This linear variation of K1scc with K1c seems to be independent of alloy YS, E, microstructure, and work hardening rate. This observation seems similar in all three systems of alloys. How these parameters are interrelated is analyzed and discussed in detail.
常见的情况是,单调的 K1c(实验室空气)和 K1scc(NaCl 溶液)随着合金 YS 的增加而降低。K1c 在实验室空气中测量,K1scc 在 NaCl 等水溶液中测量。值得注意的是,K1c 不被视为亚临界参数,而 K1scc 被视为亚临界参数。有趣的是,对于特定合金,这两个参数似乎是相互关联的。也就是说,K1scc 与 K1c 呈线性关系,K1scc 随 K1c 的增大而增大。这可能表明塑性正在影响 K1scc 的行为。本文将探讨影响钢、铝合金和钛合金 K1scc 的条件。K1scc 与 K1c 的线性变化似乎与合金 YS、E、微观结构和加工硬化率无关。这一观察结果似乎与所有三种合金体系相似。本文将详细分析和讨论这些参数之间的相互关系。
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引用次数: 0
On the role of surface stress in environment-assisted fracture 表面应力在环境辅助断裂中的作用
IF 2.7 4区 材料科学 Q3 ELECTROCHEMISTRY Pub Date : 2024-07-12 DOI: 10.1515/corrrev-2024-0016
A. Udupa, D. Mohanty, Shatabdi Mallick, J. Mann, Ronald M. Latanision, Srinivasan Chandrasekar
Environment effects in plasticity and fracture of metals, well studied for several decades, still pose many unanswered questions. A micro-mechanics explanation of how dislocation activity is influenced by the material surface state, that can answer these questions, has been elusive. We build on a recently discovered effect in metal cutting – organic monolayer embrittlement (OME) – wherein metal surfaces are rendered brittle by long-chain organic adsorbates, to explore how material state variables influence surface plasticity and fracture. In particular, cutting experiments with Al containing Self Assembled Monolayers (SAMs), show that the OME is controlled by surface stress (f) induced by the adsorbates. This is contrary to many instances of environment-assisted fracture which are usually attributed to surface energy changes, and wherein f is largely ignored. Other contributions include (a) a cantilever technique to measure surface stress, (b) demonstration of strong effect of SAM molecule chain length on f, (c) characterization of how dislocation activity at crack-tips is affected by adsorbate-induced f, and (d) large improvements in machining processes enabled by controlled environment-assisted fracture. We make the case that surface stress, due to adsorbates, likely influences all environmentally assisted cracking (EAC) phenomena, warranting a revisit of extant models of EAC.
环境对金属塑性和断裂的影响已被研究了几十年,但仍有许多问题没有答案。关于位错活动如何受材料表面状态影响的微观力学解释一直未能解答这些问题。我们以最近发现的金属切削效应--有机单层脆化(OME)--即金属表面受长链有机吸附剂影响而变脆为基础,探索材料状态变量如何影响表面塑性和断裂。特别是对含有自组装单分子层(SAM)的铝进行的切割实验表明,OME 受吸附剂引起的表面应力(f)控制。这与环境辅助断裂的许多实例相反,后者通常归因于表面能量变化,而 f 在很大程度上被忽视。其他贡献包括:(a)测量表面应力的悬臂技术;(b)证明 SAM 分子链长度对 f 的强烈影响;(c)描述裂纹尖端的位错活动如何受到吸附剂引起的 f 的影响;以及(d)受控环境辅助断裂对加工工艺的重大改进。我们认为,吸附剂导致的表面应力可能会影响所有环境辅助开裂(EAC)现象,因此有必要重新审视现有的 EAC 模型。
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引用次数: 0
Crack initiation during environment-induced cracking of metals: current status 环境诱发金属开裂过程中的裂纹起始:现状
IF 2.7 4区 材料科学 Q3 ELECTROCHEMISTRY Pub Date : 2024-07-05 DOI: 10.1515/corrrev-2024-0034
N. Holroyd, Timothy L. Burnett, John J. Lewandowski, Geoffrey M. Scamans
Abstract Environment-induced cracking (EIC) research spanning the last 80 years for ferrous and non-ferrous metals in aqueous environments at ambient and elevated temperatures has concentrated on crack propagation. Studies clearly reveal EIC involves two differentiable processes, one controlling initiation and the other propagation. Utilization of advanced high-resolution electron microscopy over the last 20 years has enabled more focused studies of crack initiation for stainless steel and nickel-based alloys at elevated temperatures exposed to environments associated with the nuclear industry. More recently, when coupled with advanced in-situ experimental techniques such as time-lapse X-ray computed 3D-tomography, progress has also been made for aluminum alloys suffering EIC at ambient temperatures. Conventional wisdom states that chemical processes are typically rate-controlling during EIC initiation. Additionally, experimental evidence based on primary creep exhaustion ahead of the introduction of an aggressive environment indicates that time-dependent mechanically-driven local microstructural strain accommodation processes (resembling creep-like behavior) often play an important role for many metals, even for temperatures as low as 40 % of their melting points (0.4 Tm). EIC studies reveal initial surface conditions and their associated immediate sub-surface alloy microstructures generated during creation (i.e. disturbed layers) can dictate whether or not EIC initiation occurs under mechanical loading conditions otherwise sufficient to enable initiation and growth. The plethora of quantitative experimental techniques now available to researchers should enable significant advances towards understanding EIC initiation.
摘要 在过去的 80 年中,针对常温和高温水环境下黑色和有色金属的环境诱导开裂(EIC)研究主要集中在裂纹扩展方面。研究清楚地揭示了 EIC 涉及两个不同的过程,一个是控制起始过程,另一个是控制扩展过程。在过去的 20 年中,利用先进的高分辨率电子显微镜,对暴露在核工业相关环境中的不锈钢和镍基合金在高温下的裂纹萌生进行了更集中的研究。最近,与先进的现场实验技术(如延时 X 射线三维层析成像技术)相结合,在常温下遭受 EIC 的铝合金方面也取得了进展。传统观点认为,化学过程通常是 EIC 发生过程中的速率控制因素。此外,在引入侵蚀性环境之前,基于原生蠕变耗尽的实验证据表明,与时间相关的机械驱动的局部微结构应变容纳过程(类似于蠕变行为)通常在许多金属中发挥重要作用,甚至在温度低至熔点的 40% 时(0.4 Tm)也是如此。EIC 研究揭示了在生成过程中产生的初始表面条件及其相关的紧邻次表面合金微观结构(即扰动层),这些条件可以决定 EIC 是否会在机械加载条件下发生,否则将足以导致 EIC 的生成和生长。研究人员现在可以使用大量的定量实验技术,这将有助于在了解 EIC 起始方面取得重大进展。
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引用次数: 0
Modeling hydrogen diffusion in precipitation hardened nickel-based alloy 718 by microstructural modeling 通过微观结构建模模拟沉淀硬化镍基合金 718 中的氢扩散
IF 3.2 4区 材料科学 Q2 Chemical Engineering Pub Date : 2024-06-04 DOI: 10.1515/corrrev-2024-0013
A. Arcari, M. Zikry, Patrick G. Callahan, Derek J. Horton, Muh-Jang Chen
Environmentally assisted cracking can significantly affect the performance of high strength alloys and limit material selection to minimize the risk of subcritical crack growth in service. UNS N07718 is widely used in marine service applications and under a variety of conditions, such as: alternate immersion, different levels of cathodic protection, and freely corroding galvanic couples, because of its demonstrated corrosion and fracture resistance in these environments. In this work we developed a representative model of the material microstructure including the metal grains, the material texture, and the precipitates along the grain boundaries and within the grains. The microstructural model was subjected to the boundary conditions identified at the notch root of a fracture mechanics sample and the results are used as input for a simulation of hydrogen diffusion from the surface of the notch, assuming the material has been introduced to a hydrogen producing environment. The diffusion of hydrogen was modeled by Fick’s law and included both hydrostatic stress and mobile dislocation velocity as driving forces. The influence of immobile dislocations was also modeled to account for the irreversible trapping. The results show that hydrostatic stress and immobile dislocation trapping can significantly alter the highest concentration of hydrogen and its location within the microstructure towards the fracture process zone. Mobile dislocation velocity has a small influence in determining the hydrogen distribution near the fracture process zone.
环境辅助开裂会严重影响高强度合金的性能,并限制材料的选择,以最大限度地降低使用过程中出现亚临界裂纹的风险。UNS N07718 因其在这些环境中的耐腐蚀性和抗断裂性,被广泛应用于海洋服务应用和各种条件下,例如:交替浸泡、不同程度的阴极保护和自由腐蚀电偶。在这项工作中,我们建立了一个具有代表性的材料微观结构模型,其中包括金属晶粒、材料纹理以及沿晶界和晶粒内部的沉淀物。该微观结构模型适用于断裂力学样品缺口根部确定的边界条件,其结果被用作缺口表面氢扩散模拟的输入,假设材料已进入产氢环境。氢的扩散以菲克定律为模型,并将静水压力和移动位错速度作为驱动力。还模拟了不动位错的影响,以解释不可逆捕集。结果表明,静水压力和不可逆位错捕集可显著改变微结构中氢的最高浓度及其在断裂过程区的位置。移动位错速度对决定断裂加工区附近的氢分布影响较小。
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引用次数: 0
Using a reverse life plot for estimating fatigue endurance/limit 使用反向寿命图估算疲劳耐久性/极限值
IF 3.2 4区 材料科学 Q2 Chemical Engineering Pub Date : 2024-05-20 DOI: 10.1515/corrrev-2023-0141
Daniel Kujawski, A. Vasudevan, Stefano Plano, D. Gabellone
This short review paper describes the use of a reverse life plot, σ a versus 1/N f , for estimating a fatigue endurance/limit, σ FL. The method is applicable for different alloy-environment systems and load R-ratios. Due to inherent scatter in the fatigue data approaching fatigue limit, a ‘staircase’ method is often utilized that requires relatively large number of specimens (around 15–30) to be tested just for fatigue endurance/limit determination alone. The proposed method uses only high-cycle-fatigue (HCF) S-N data. The estimated fatigue endurance/limit is verified against the data from staircase method for 7000 Al alloy in air and corrosive 0.5 % NaCl solution environment. The comparison with the staircase method shows fairly good agreement. An additional example shows how this method estimates endurance limits for 4140 steels tested in three environments: dry air, air with 93 % RH, and aerated 3 % NaCl solution.
这篇简短的综述论文介绍了使用反向寿命图,即 σ a 与 1/N f 的关系,来估算疲劳耐久性/极限值 σ FL。该方法适用于不同的合金环境系统和负载 R 比。由于接近疲劳极限的疲劳数据存在固有的分散性,通常采用 "阶梯 "法,仅为确定疲劳耐久性/极限就需要测试相对较多的试样(约 15-30 个)。建议的方法只使用高循环疲劳(HCF)S-N 数据。针对空气和腐蚀性 0.5 % NaCl 溶液环境中的 7000 Al 合金,根据阶梯法数据对估计的疲劳耐久性/极限进行了验证。与阶梯法的比较结果显示两者的一致性相当好。另一个例子显示了该方法如何估算 4140 钢在三种环境下测试的耐久极限:干燥空气、93% 相对湿度的空气和通气的 3% 氯化钠溶液。
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引用次数: 0
Study on the preparation and anticorrosive performance of silica/modified kaolin/epoxy resin composite coating 二氧化硅/改性高岭土/环氧树脂复合涂层的制备和防腐性能研究
IF 3.2 4区 材料科学 Q2 Chemical Engineering Pub Date : 2024-05-10 DOI: 10.1515/corrrev-2023-0078
Jiaqi Xie, Jiajiao Wei, Renzhe Jin, Mengyuan He, Peng Zhu, Jianmeng Wu, Zhengyu Wei, Panfei Sun, Dehai Ping, Songjie Li
A silica/aminated kaolin (SiO2@AK) composite was prepared by modifying kaolin and loading silica, using intercalation complex method and sol–gel method. Quantitative composites were dispersed in epoxy resin to obtain a silica/aminated kaolin/epoxy resin composite coating (SiO2@AK/EP) on stainless steel. The results showed that the thickness of the dry coating was approximately 110 ± 10 μm, and the surface was flat without evident agglomeration. As the SiO2@AK composite was introduced, the water contact angle increased from 40° to 88°, the average surface roughness of the prepared composite coating was reduced from 10.3 nm to 3.19 nm, and the corrosion current decreased by nearly three orders of magnitude. After the coating was soaked in 3.5 wt% NaCl solution for 30 days, the impedance modulus of the composite coating remained above 2.511 × 109 Ω cm2, reflecting that the introduction of the composite could effectively improve the anticorrosion property of the epoxy resin.
采用插层复合法和溶胶-凝胶法对高岭土进行改性并添加二氧化硅,制备了二氧化硅/掺杂高岭土(SiO2@AK)复合材料。将定量的复合材料分散在环氧树脂中,在不锈钢上获得二氧化硅/掺杂高岭土/环氧树脂复合涂层(SiO2@AK/EP)。结果表明,干涂层的厚度约为 110 ± 10 μm,表面平整,无明显结块。随着 SiO2@AK 复合材料的引入,水接触角从 40°增加到 88°,制备的复合涂层的平均表面粗糙度从 10.3 nm 降低到 3.19 nm,腐蚀电流降低了近三个数量级。将涂层在 3.5 wt% 的 NaCl 溶液中浸泡 30 天后,复合涂层的阻抗模量仍保持在 2.511 × 109 Ω cm2 以上,反映出复合材料的引入能有效改善环氧树脂的防腐性能。
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引用次数: 0
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Corrosion Reviews
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