Pub Date : 2024-08-05DOI: 10.1038/s41529-024-00498-y
D. C. Williams, A. Riahi, A. Carcea, J. D. Giallonardo, P. Keech, S. Y. Persaud, M. R. Daymond, R. C. Newman
Slow strain rate tensile testing was conducted on electrodeposited copper, which is a candidate coating material for used nuclear fuel containers. Embrittlement was observed in electrodeposited copper containing 26.4 ± 1.0 ppm hydrogen, with a strain rate sensitivity such that the embrittlement was exacerbated at lower strain rate (5 × 10−7 s−1). Tensile tests conducted at 100° and 200 °C also intensified embrittlement when compared with tests conducted at room temperature. In contrast, electrodeposited copper containing only 5.25 ± 0.97 ppm hydrogen exhibited ductile behavior at all tested strain rates and temperatures. These findings suggest that a previously unexplained slow strain rate hydrogen embrittlement can operate in electrodeposited copper provided that the hydrogen concentration is sufficiently high. Further analyses revealed that the deformation of embrittled copper is achieved by the formation of internal microcracks which coalesce at the point of failure.
{"title":"Hydrogen embrittlement and strain rate sensitivity of electrodeposited copper: part I – the effect of hydrogen content","authors":"D. C. Williams, A. Riahi, A. Carcea, J. D. Giallonardo, P. Keech, S. Y. Persaud, M. R. Daymond, R. C. Newman","doi":"10.1038/s41529-024-00498-y","DOIUrl":"10.1038/s41529-024-00498-y","url":null,"abstract":"Slow strain rate tensile testing was conducted on electrodeposited copper, which is a candidate coating material for used nuclear fuel containers. Embrittlement was observed in electrodeposited copper containing 26.4 ± 1.0 ppm hydrogen, with a strain rate sensitivity such that the embrittlement was exacerbated at lower strain rate (5 × 10−7 s−1). Tensile tests conducted at 100° and 200 °C also intensified embrittlement when compared with tests conducted at room temperature. In contrast, electrodeposited copper containing only 5.25 ± 0.97 ppm hydrogen exhibited ductile behavior at all tested strain rates and temperatures. These findings suggest that a previously unexplained slow strain rate hydrogen embrittlement can operate in electrodeposited copper provided that the hydrogen concentration is sufficiently high. Further analyses revealed that the deformation of embrittled copper is achieved by the formation of internal microcracks which coalesce at the point of failure.","PeriodicalId":19270,"journal":{"name":"npj Materials Degradation","volume":" ","pages":"1-9"},"PeriodicalIF":6.6,"publicationDate":"2024-08-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.nature.com/articles/s41529-024-00498-y.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141939417","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-07-29DOI: 10.1038/s41529-024-00494-2
A. D. Malla, J. H. Sullivan, D. J. Penney, M. Goldsworthy, D. Britton, G. Williams, F. Goodwin, A. P. Cardoso
Time-lapse Microscopy, scanning vibrating electrode technique and potentiodynamic methods were used to study the influence of increasing coating weight (80–310 gm–2) on microstructure, cut-edge and surface corrosion of Zn-Mg-Al coatings in 0.17 M NaCl. Cut-edge corrosion was similar for all coatings due to the oxygen reduction reaction becoming diffusion-limited. A 64% reduction in surface corrosion was observed for high coating weights through increases in eutectic volume fraction. Spatial and temporal corrosion mechanisms were controlled by microstructural morphological differences as coating weight varied. 80 g.m–2 coatings demonstrated lateral anodic spreading potentially reducing coating penetration rates despite their higher surface corrosion rate.
{"title":"Mechanistic investigation on the influence of coating weights on the corrosion behaviour of hot-dip-galvanised Zn-Mg-Al coatings","authors":"A. D. Malla, J. H. Sullivan, D. J. Penney, M. Goldsworthy, D. Britton, G. Williams, F. Goodwin, A. P. Cardoso","doi":"10.1038/s41529-024-00494-2","DOIUrl":"10.1038/s41529-024-00494-2","url":null,"abstract":"Time-lapse Microscopy, scanning vibrating electrode technique and potentiodynamic methods were used to study the influence of increasing coating weight (80–310 gm–2) on microstructure, cut-edge and surface corrosion of Zn-Mg-Al coatings in 0.17 M NaCl. Cut-edge corrosion was similar for all coatings due to the oxygen reduction reaction becoming diffusion-limited. A 64% reduction in surface corrosion was observed for high coating weights through increases in eutectic volume fraction. Spatial and temporal corrosion mechanisms were controlled by microstructural morphological differences as coating weight varied. 80 g.m–2 coatings demonstrated lateral anodic spreading potentially reducing coating penetration rates despite their higher surface corrosion rate.","PeriodicalId":19270,"journal":{"name":"npj Materials Degradation","volume":" ","pages":"1-14"},"PeriodicalIF":6.6,"publicationDate":"2024-07-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.nature.com/articles/s41529-024-00494-2.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141871726","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-07-24DOI: 10.1038/s41529-024-00495-1
Xinpeng Zhao, Haiyou Huang, Yanjing Su, Lijie Qiao, Yu Yan
Refractory high-entropy alloys (HEAs) have attracted considerable attention due to their stable phase structure and excellent high-temperature properties. In this work, we performed first-principles calculations, coupled with experiments, to explore HEAs with high corrosion resistance. The results revealed that TiNbTa-based HEAs exhibited a lower tendency for corrosion. However, the appearance of local chemical fluctuations (LCFs) increased the corrosion tendency of TiNbTa-based HEAs. Comprehensive SHapley Additive exPlanations analyses uncovered that in a sample with configurational LCFs, the atomic order near the surface was altered. Therefore, corrosion behavior was affected. Based on experiments, the annealed samples exhibited typical chemical segregation and declined corrosion resistance.
{"title":"Exploring high corrosion-resistant refractory high-entropy alloy via a combined experimental and simulation study","authors":"Xinpeng Zhao, Haiyou Huang, Yanjing Su, Lijie Qiao, Yu Yan","doi":"10.1038/s41529-024-00495-1","DOIUrl":"10.1038/s41529-024-00495-1","url":null,"abstract":"Refractory high-entropy alloys (HEAs) have attracted considerable attention due to their stable phase structure and excellent high-temperature properties. In this work, we performed first-principles calculations, coupled with experiments, to explore HEAs with high corrosion resistance. The results revealed that TiNbTa-based HEAs exhibited a lower tendency for corrosion. However, the appearance of local chemical fluctuations (LCFs) increased the corrosion tendency of TiNbTa-based HEAs. Comprehensive SHapley Additive exPlanations analyses uncovered that in a sample with configurational LCFs, the atomic order near the surface was altered. Therefore, corrosion behavior was affected. Based on experiments, the annealed samples exhibited typical chemical segregation and declined corrosion resistance.","PeriodicalId":19270,"journal":{"name":"npj Materials Degradation","volume":" ","pages":"1-11"},"PeriodicalIF":6.6,"publicationDate":"2024-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.nature.com/articles/s41529-024-00495-1.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141770823","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-07-22DOI: 10.1038/s41529-024-00493-3
Zeyun Zeng, Shangjun Gu, Jie Wang, Fulong Wei, Zhiying Li, Hui Yang, Changrong Li
In this study, the immersion test, surface analysis, cross-section analysis, quantitative analysis and electrochemical analysis were used to study the influence of Nb/V on the corrosion behavior of high-strength anti-seismic rebar in marine environments. The corrosion results clarified that the addition of Nb/V improved the corrosion resistance of the rebar, thereby reducing the corrosion rate of the rebar and improving the stability of corrosion layers. Firstly, the addition of Nb/V promoted the transformation of unstable Fe oxyhydroxides to stable Fe oxyhydroxides in the surface corrosion layers of the rebar, thus increasing the α/(β + γ) ratio, corrosion potential and total impedance value. Secondly, the addition of Nb/V induced the formation of Nb oxides and V oxides in the surface corrosion layers of the rebar, and the existence of these oxides repaired the surface defects of corrosion layers, thus enhancing the corrosion resistance performance of surface corrosion layers of the rebar.
本研究采用浸泡试验、表面分析、截面分析、定量分析和电化学分析等方法，研究了 Nb/V 对海洋环境中高强度抗震钢筋腐蚀行为的影响。腐蚀结果表明，添加 Nb/V 提高了螺纹钢的耐腐蚀性，从而降低了螺纹钢的腐蚀速率，提高了腐蚀层的稳定性。首先，Nb/V 的添加促进了钢筋表面腐蚀层中不稳定的铁氧氢氧化物向稳定的铁氧氢氧化物转化，从而提高了 α/（β + γ）比值、腐蚀电位和总阻抗值。其次，Nb/V 的加入诱导了钢筋表面腐蚀层中 Nb 氧化物和 V 氧化物的形成，这些氧化物的存在修复了腐蚀层的表面缺陷，从而提高了钢筋表面腐蚀层的耐腐蚀性能。
{"title":"Influence of Nb/V on the corrosion behavior of high-strength anti-seismic rebar in marine environments","authors":"Zeyun Zeng, Shangjun Gu, Jie Wang, Fulong Wei, Zhiying Li, Hui Yang, Changrong Li","doi":"10.1038/s41529-024-00493-3","DOIUrl":"10.1038/s41529-024-00493-3","url":null,"abstract":"In this study, the immersion test, surface analysis, cross-section analysis, quantitative analysis and electrochemical analysis were used to study the influence of Nb/V on the corrosion behavior of high-strength anti-seismic rebar in marine environments. The corrosion results clarified that the addition of Nb/V improved the corrosion resistance of the rebar, thereby reducing the corrosion rate of the rebar and improving the stability of corrosion layers. Firstly, the addition of Nb/V promoted the transformation of unstable Fe oxyhydroxides to stable Fe oxyhydroxides in the surface corrosion layers of the rebar, thus increasing the α/(β + γ) ratio, corrosion potential and total impedance value. Secondly, the addition of Nb/V induced the formation of Nb oxides and V oxides in the surface corrosion layers of the rebar, and the existence of these oxides repaired the surface defects of corrosion layers, thus enhancing the corrosion resistance performance of surface corrosion layers of the rebar.","PeriodicalId":19270,"journal":{"name":"npj Materials Degradation","volume":" ","pages":"1-20"},"PeriodicalIF":6.6,"publicationDate":"2024-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.nature.com/articles/s41529-024-00493-3.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141770824","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-07-17DOI: 10.1038/s41529-024-00488-0
Sylvain Grangeon, Mathieu Debure, Valerie Montouillout, Erik Elkaim, Catherine Lerouge, Nicolas Maubec, Nicolas Michau, Xavier Bourbon, Christelle Martin, Benoit Cochepin, Nicolas Marty
In the present study, the chemical composition, mineralogy, and mechanisms of alteration of a cementitious grout based on a CEM III/C with addition of smectite, hydrotalcite, and silica fume, are studied using a combination of chemical and physical methods. This material was designed in the context of geological repository of radioactive wastes, with a twofold aim: first, to fill the technical voids left by drilling operations at the interface between the geological formation and the disposal galleries. Second, to neutralize a potential acidic transient due to pyrite oxidation, and to create an environment that favors low corrosion rates of carbon steels. The grout is mainly composed of calcium silicate hydrates having a Ca/Si ratio of ~0.8, incorporating Al in the bridging site of the Si chains (C-A-S-H), and accounting for 29–36 wt.% of the sample. It also contains silica fume (38–48 wt.%), smectite with interlayer Na (11–17 wt.%), hydrotalcite with interlayer CO32− (3–4 wt.%), and lower amounts of portlandite, calcite, and possibly gibbsite and gypsum. Upon alteration by water in a flow-through reactor, the main modifications affecting the sample are calcite and gypsum dissolution, hence releasing aqueous Ca2+ that is adsorbed in smectite interlayer by replacing Na+, and stoichiometric C-A-S-H dissolution. The evolution of solution chemistry and of the solid phase composition are reproduced successfully using a thermokinetic model.
本研究采用化学和物理相结合的方法，研究了基于 CEM III/C 的水泥基灌浆料的化学成分、矿物学和变化机理，并添加了埃克石、水滑石和硅灰。这种材料是在放射性废物地质处置库的背景下设计的，有两个目的：第一，填补地质构造和处置廊道之间的界面上钻孔作业留下的技术空隙。其次，中和黄铁矿氧化可能产生的瞬时酸性，并创造有利于降低碳钢腐蚀率的环境。灌浆料主要由硅酸钙水合物组成，Ca/Si 比约为 0.8，在硅链（C-A-S-H）的桥接部位含有 Al，占样品的 29-36%。它还含有硅灰（38-48 重量%）、含层间 Na 的闪长岩（11-17 重量%）、含层间 CO32- 的水滑石（3-4 重量%），以及较少量的波长岩、方解石，可能还有辉绿岩和石膏。水在流动反应器中改变样品时，影响样品的主要变化是方解石和石膏的溶解，从而释放出水溶液中的 Ca2+，Ca2+通过取代 Na+吸附在辉绿岩夹层中，以及化学计量的 C-A-S-H 溶解。利用热动力学模型成功地再现了溶液化学和固相组成的演变过程。
{"title":"Mineralogical and geochemical composition of a cementitious grout and its evolution during interaction with water","authors":"Sylvain Grangeon, Mathieu Debure, Valerie Montouillout, Erik Elkaim, Catherine Lerouge, Nicolas Maubec, Nicolas Michau, Xavier Bourbon, Christelle Martin, Benoit Cochepin, Nicolas Marty","doi":"10.1038/s41529-024-00488-0","DOIUrl":"10.1038/s41529-024-00488-0","url":null,"abstract":"In the present study, the chemical composition, mineralogy, and mechanisms of alteration of a cementitious grout based on a CEM III/C with addition of smectite, hydrotalcite, and silica fume, are studied using a combination of chemical and physical methods. This material was designed in the context of geological repository of radioactive wastes, with a twofold aim: first, to fill the technical voids left by drilling operations at the interface between the geological formation and the disposal galleries. Second, to neutralize a potential acidic transient due to pyrite oxidation, and to create an environment that favors low corrosion rates of carbon steels. The grout is mainly composed of calcium silicate hydrates having a Ca/Si ratio of ~0.8, incorporating Al in the bridging site of the Si chains (C-A-S-H), and accounting for 29–36 wt.% of the sample. It also contains silica fume (38–48 wt.%), smectite with interlayer Na (11–17 wt.%), hydrotalcite with interlayer CO32− (3–4 wt.%), and lower amounts of portlandite, calcite, and possibly gibbsite and gypsum. Upon alteration by water in a flow-through reactor, the main modifications affecting the sample are calcite and gypsum dissolution, hence releasing aqueous Ca2+ that is adsorbed in smectite interlayer by replacing Na+, and stoichiometric C-A-S-H dissolution. The evolution of solution chemistry and of the solid phase composition are reproduced successfully using a thermokinetic model.","PeriodicalId":19270,"journal":{"name":"npj Materials Degradation","volume":" ","pages":"1-11"},"PeriodicalIF":6.6,"publicationDate":"2024-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.nature.com/articles/s41529-024-00488-0.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141730367","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-07-16DOI: 10.1038/s41529-024-00486-2
Dong Zhao, Heng Ban, Kun Yang, Andre Broussard, Mingxin Li, Edward J. Lahoda, Jie Lian
Microstructure and Cr2O3 doping profoundly impact the thermal-mechanical properties and fracture of oxides fuels. It is a challenge to study the transient behavior of nuclear fuels under loss-of-coolant-event (LOCA). In this study, the crack behavior of UO2 pellets with controlled grain structure and Cr2O3 doping was tested with rapid power ramping (300−900 °C per min) mimicking a prototypical LOCA heating profile. Dense micron-sized UO2 pellets display well-maintained integrity without cracking with the ramping up to 1500 °C at a heating rate of 8 °C per second. Fracture occurs in both pure and Cr2O3-doped dense nano-sized UO2 pellets. The Cr2O3 doped oxide fuel pellet with a larger grain size (~ 22.2 μm) displays the best performance under LOCA testing due to its highest thermal conductivity under high temperature. FEA calculations suggest a temperature gradient across the fuel pellet during transient testing, resulting in residual stress and cracking, which can be correlated with their thermal-mechanical properties.
{"title":"Transient behavior of oxide fuels with controlled microstructure and Cr2O3 additive","authors":"Dong Zhao, Heng Ban, Kun Yang, Andre Broussard, Mingxin Li, Edward J. Lahoda, Jie Lian","doi":"10.1038/s41529-024-00486-2","DOIUrl":"10.1038/s41529-024-00486-2","url":null,"abstract":"Microstructure and Cr2O3 doping profoundly impact the thermal-mechanical properties and fracture of oxides fuels. It is a challenge to study the transient behavior of nuclear fuels under loss-of-coolant-event (LOCA). In this study, the crack behavior of UO2 pellets with controlled grain structure and Cr2O3 doping was tested with rapid power ramping (300−900 °C per min) mimicking a prototypical LOCA heating profile. Dense micron-sized UO2 pellets display well-maintained integrity without cracking with the ramping up to 1500 °C at a heating rate of 8 °C per second. Fracture occurs in both pure and Cr2O3-doped dense nano-sized UO2 pellets. The Cr2O3 doped oxide fuel pellet with a larger grain size (~ 22.2 μm) displays the best performance under LOCA testing due to its highest thermal conductivity under high temperature. FEA calculations suggest a temperature gradient across the fuel pellet during transient testing, resulting in residual stress and cracking, which can be correlated with their thermal-mechanical properties.","PeriodicalId":19270,"journal":{"name":"npj Materials Degradation","volume":" ","pages":"1-11"},"PeriodicalIF":6.6,"publicationDate":"2024-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.nature.com/articles/s41529-024-00486-2.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141631245","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
This paper provides a study for crystallographic orientation-dependent corrosion rate of aluminum employing an ab initio model with inputs from first-principles calculations. Results showed that the sequence of corrosion rate is in the order of (111) < (410) < (331) < (221) < (321) < (211) < (110) < (100) < (210) < (320) < (310) < (311) for aluminum. The predicted corrosion current densities for (111), (110), and (100) surfaces are in general agreement with the experimental results. The alloying effects were further investigated employing this model with results validated via the polarization curves of alloyed aluminum.
{"title":"Study on the crystallographic orientation dependent electrochemical corrosion rates of aluminum and its binary alloys","authors":"Haini Jin, Yudong Sui, Xiaohua Yu, Hao Zhou, Jing Feng, Yehua Jiang","doi":"10.1038/s41529-024-00490-6","DOIUrl":"10.1038/s41529-024-00490-6","url":null,"abstract":"This paper provides a study for crystallographic orientation-dependent corrosion rate of aluminum employing an ab initio model with inputs from first-principles calculations. Results showed that the sequence of corrosion rate is in the order of (111) < (410) < (331) < (221) < (321) < (211) < (110) < (100) < (210) < (320) < (310) < (311) for aluminum. The predicted corrosion current densities for (111), (110), and (100) surfaces are in general agreement with the experimental results. The alloying effects were further investigated employing this model with results validated via the polarization curves of alloyed aluminum.","PeriodicalId":19270,"journal":{"name":"npj Materials Degradation","volume":" ","pages":"1-11"},"PeriodicalIF":6.6,"publicationDate":"2024-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.nature.com/articles/s41529-024-00490-6.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141631257","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-07-12DOI: 10.1038/s41529-024-00478-2
José María Castillo-Robles, Ernane de Freitas Martins, Pablo Ordejón, Ivan Cole
In the last few years, organic corrosion inhibitors have been used as a green alternative to toxic inorganic compounds to prevent corrosion in materials. Nonetheless, the fundamental mechanisms determining their inhibition performance are still far from understood. Molecular modeling can provide important insights into those mechanisms, allowing for a detailed analysis of the corrosion inhibition (CI) process. However, CI modeling is frequently underexplored and commonly used in a standardized way following a pre-determined recipe to support experimental data. We highlight six fundamental aspects (A) that one should consider when modeling CI: (A1) the electronic properties of isolated inhibitors, (A2) the interaction of the inhibitor with the surface, (A3) the surface model, (A4) the effect of the anodic and cathodic zones on the surface, (A5) the solvent effects, and (A6) the electrodes’ potential effects. While A1-A3 are more frequently investigated, A4-A6 and some more complex surface models from A3 are usually not considered and represent gaps in the CI modeling literature. In this review, we discuss the main features of molecular modeling applied to CI, considering the aforementioned key aspects and focusing on the gaps that the emerging approaches aim to fill. Filling these gaps will allow performing more detailed simulations of the CI process, which, coupled with artificial intelligence (AI) methods and multiscale approaches, might construct the bridge between the nanoscale CI modeling and the continuum scale of the CI processes.
在过去几年中，有机缓蚀剂已被用作有毒无机化合物的绿色替代品，以防止材料腐蚀。尽管如此，人们对决定其缓蚀性能的基本机制仍知之甚少。分子建模可以提供对这些机理的重要见解，从而对缓蚀（CI）过程进行详细分析。然而，CI 建模往往未得到充分探索，通常是按照预先确定的配方以标准化方式使用，以支持实验数据。我们强调了建立 CI 模型时应考虑的六个基本方面 (A)：(A1) 隔离抑制剂的电子特性；(A2) 抑制剂与表面的相互作用；(A3) 表面模型；(A4) 表面阳极区和阴极区的影响；(A5) 溶剂影响；(A6) 电极电位影响。虽然 A1-A3 的研究较多，但 A4-A6 以及 A3 中一些更复杂的表面模型通常未被考虑，是 CI 建模文献中的空白。在本综述中，我们将讨论应用于 CI 的分子建模的主要特点，考虑上述关键方面，并重点关注新兴方法旨在填补的空白。填补这些空白将允许对 CI 过程进行更详细的模拟，再加上人工智能（AI）方法和多尺度方法，可能会在纳米级 CI 建模和连续级 CI 过程之间架起一座桥梁。
{"title":"Molecular modeling applied to corrosion inhibition: a critical review","authors":"José María Castillo-Robles, Ernane de Freitas Martins, Pablo Ordejón, Ivan Cole","doi":"10.1038/s41529-024-00478-2","DOIUrl":"10.1038/s41529-024-00478-2","url":null,"abstract":"In the last few years, organic corrosion inhibitors have been used as a green alternative to toxic inorganic compounds to prevent corrosion in materials. Nonetheless, the fundamental mechanisms determining their inhibition performance are still far from understood. Molecular modeling can provide important insights into those mechanisms, allowing for a detailed analysis of the corrosion inhibition (CI) process. However, CI modeling is frequently underexplored and commonly used in a standardized way following a pre-determined recipe to support experimental data. We highlight six fundamental aspects (A) that one should consider when modeling CI: (A1) the electronic properties of isolated inhibitors, (A2) the interaction of the inhibitor with the surface, (A3) the surface model, (A4) the effect of the anodic and cathodic zones on the surface, (A5) the solvent effects, and (A6) the electrodes’ potential effects. While A1-A3 are more frequently investigated, A4-A6 and some more complex surface models from A3 are usually not considered and represent gaps in the CI modeling literature. In this review, we discuss the main features of molecular modeling applied to CI, considering the aforementioned key aspects and focusing on the gaps that the emerging approaches aim to fill. Filling these gaps will allow performing more detailed simulations of the CI process, which, coupled with artificial intelligence (AI) methods and multiscale approaches, might construct the bridge between the nanoscale CI modeling and the continuum scale of the CI processes.","PeriodicalId":19270,"journal":{"name":"npj Materials Degradation","volume":" ","pages":"1-20"},"PeriodicalIF":6.6,"publicationDate":"2024-07-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.nature.com/articles/s41529-024-00478-2.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141611807","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-07-12DOI: 10.1038/s41529-024-00484-4
Raisa Bentay Hossain, Kazuma Kobayashi, Syed Bahauddin Alam
Sensor degradation poses a critical yet ‘often overlooked’ challenge in accurately predicting the remaining useful life (RUL) of nuclear reactor pressure vessels (RPVs), hindering safe and efficient plant operation. This paper introduces an approach to RUL estimation that explicitly addresses sensor degradation, a significant departure from conventional methods. We model neutron embrittlement, a dominant degradation process in RPV steel, as a Wiener process and leverage real-world surveillance capsule data for insightful parameterization. Maximum likelihood estimation is utilized to characterize the degradation dynamics in the model. A Kalman filter then seamlessly integrates the degradation model with sensor measurements, effectively compensating for degradation-induced errors and providing refined state estimates. These estimates power a robust RUL prediction framework. Our results expose the profound impact of sensor degradation on conventional RUL predictions. By directly confronting sensor degradation, our method yields substantially more accurate and reliable RUL estimates. This work marks a significant advancement in the field of materials degradation, offering a powerful tool to optimize nuclear power plant safety and longevity.
{"title":"Sensor degradation in nuclear reactor pressure vessels: the overlooked factor in remaining useful life prediction","authors":"Raisa Bentay Hossain, Kazuma Kobayashi, Syed Bahauddin Alam","doi":"10.1038/s41529-024-00484-4","DOIUrl":"10.1038/s41529-024-00484-4","url":null,"abstract":"Sensor degradation poses a critical yet ‘often overlooked’ challenge in accurately predicting the remaining useful life (RUL) of nuclear reactor pressure vessels (RPVs), hindering safe and efficient plant operation. This paper introduces an approach to RUL estimation that explicitly addresses sensor degradation, a significant departure from conventional methods. We model neutron embrittlement, a dominant degradation process in RPV steel, as a Wiener process and leverage real-world surveillance capsule data for insightful parameterization. Maximum likelihood estimation is utilized to characterize the degradation dynamics in the model. A Kalman filter then seamlessly integrates the degradation model with sensor measurements, effectively compensating for degradation-induced errors and providing refined state estimates. These estimates power a robust RUL prediction framework. Our results expose the profound impact of sensor degradation on conventional RUL predictions. By directly confronting sensor degradation, our method yields substantially more accurate and reliable RUL estimates. This work marks a significant advancement in the field of materials degradation, offering a powerful tool to optimize nuclear power plant safety and longevity.","PeriodicalId":19270,"journal":{"name":"npj Materials Degradation","volume":" ","pages":"1-10"},"PeriodicalIF":6.6,"publicationDate":"2024-07-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.nature.com/articles/s41529-024-00484-4.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141611812","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-07-11DOI: 10.1038/s41529-024-00492-4
Junhang Chen, Chao Zhang, Zhihao Hu, Yao Tan, Shiwen Zou, Jin Gao, Xin Zhang, Kui Xiao
The Mg–9Gd–3Y–2Zn–0.5Zr alloy was studied for its long-term corrosion behavior in a simulated coastal storage environment. The results show that the Mg12 (Y, Gd) Zn phase in the Mg–9Gd–3Y–2Zn–0.5Zr alloy forms a galvanic couple with α-Mg, and the Mg12 (Y, Gd) Zn phase acts as a cathode to accelerate α-Mg during the corrosion initiation period. The corrosion of the anode is subsequently transformed into corrosive dissolution of the anode. With the dissolution of the Mg12 (Y, Gd) Zn phase, elements such as Gd and Y are gradually distributed into the entire corrosion product layer, improving the protective performance of the corrosion product layer by forming dense Gd2O3 and Y2O3.
{"title":"Corrosion behavior of the second phase in Mg–9Gd–3Y–2Zn–0.5Zr alloy under simulated coastal storage environment","authors":"Junhang Chen, Chao Zhang, Zhihao Hu, Yao Tan, Shiwen Zou, Jin Gao, Xin Zhang, Kui Xiao","doi":"10.1038/s41529-024-00492-4","DOIUrl":"10.1038/s41529-024-00492-4","url":null,"abstract":"The Mg–9Gd–3Y–2Zn–0.5Zr alloy was studied for its long-term corrosion behavior in a simulated coastal storage environment. The results show that the Mg12 (Y, Gd) Zn phase in the Mg–9Gd–3Y–2Zn–0.5Zr alloy forms a galvanic couple with α-Mg, and the Mg12 (Y, Gd) Zn phase acts as a cathode to accelerate α-Mg during the corrosion initiation period. The corrosion of the anode is subsequently transformed into corrosive dissolution of the anode. With the dissolution of the Mg12 (Y, Gd) Zn phase, elements such as Gd and Y are gradually distributed into the entire corrosion product layer, improving the protective performance of the corrosion product layer by forming dense Gd2O3 and Y2O3.","PeriodicalId":19270,"journal":{"name":"npj Materials Degradation","volume":" ","pages":"1-11"},"PeriodicalIF":6.6,"publicationDate":"2024-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.nature.com/articles/s41529-024-00492-4.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141611814","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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