npj Materials Degradation最新文献

{"title":"Accelerating corrosion inhibitor discovery through computational routes: a case of naphthalene 1-thiocarboxamide","authors":"Dharmendr Kumar, Venkata Muralidhar K, Vinay Jain, Beena Rai","doi":"10.1038/s41529-023-00421-x","DOIUrl":"10.1038/s41529-023-00421-x","url":null,"abstract":"The conventional approach to the discovery of corrosion inhibitors is time-consuming and requires a significant amount of resources. In the present study, we highlight the use of a first principles DFT-based approach to expedite the rational design and discovery of corrosion inhibitors for mild steel in acidic media. From among various sulfur containing molecules shortlisted based on quantum chemical descriptors, naphthalene 1-thiocarboxamide (NTC) is found to have the lowest ELUMO and Egap, suggesting best corrosion inhibition. Subsequently, explicit adsorption studies reveal strong chemisorption of NTC onto the Fe (001) surface, characterized by a plethora of Fe-C/N/S covalent bonds. DFT Surface coverage studies additionally indicate the formation of a compact monolayer of NTC on the Fe surface. Gravimetric, potentiodynamic polarization, and Electrochemical Impedance Spectroscopy studies, all confirm NTC as a remarkable inhibitor for mild steel in 1 N HCl at both room and elevated (60 °C) temperatures even at merely 1 mM concentration.","PeriodicalId":19270,"journal":{"name":"npj Materials Degradation","volume":null,"pages":null},"PeriodicalIF":5.1,"publicationDate":"2024-01-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.nature.com/articles/s41529-023-00421-x.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139400232","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}

{"title":"Influence of Cr(III) on the formation and transformation of corrosion products of steel in marine environments","authors":"M. Serjaouan, C. Rémazeilles, Ph. Refait","doi":"10.1038/s41529-023-00424-8","DOIUrl":"10.1038/s41529-023-00424-8","url":null,"abstract":"A fundamental approach is used to better understand the influence of Cr on the resistance of low alloy steel to marine corrosion. It focuses on the formation and transformation of corrosion products of steel in seawater-like electrolytes. Fe(OH)2 precipitates are then prepared by mixing a solution of NaCl, Na2SO4·10H2O, FeCl2·4H2O or FeCl2·4H2O + CrCl3·6H2O (so that Cr = 8% and Fe = 92%), with a solution of NaOH. The initial concentration ratio of reactants, $$Q=frac{2[{{{rm{Fe}}}}^{2+}]+3[{{{rm{Cr}}}}^{3+}]}{[{{{rm{OH}}}}^{-}]}$$ , is set at Q = 0.88, 1, and 1.136. In a first approach, the obtained aqueous suspension is stirred, at a controlled temperature of 25 ± 0.5 °C, to be oxidized by air. The resulting oxidation product is characterized by XRD and Raman spectroscopy. In a second approach, the Fe(OH)2 precipitates are aged one week in suspension in anoxic conditions, filtered, mixed as a wet paste with glycerol and set as a thin compact layer on the sample holder of a X-ray diffraction system. The oxidation process of Fe(OH)2 is then monitored in situ during the acquisition of the X-ray diffractogram. The obtained results demonstrate that Cr(III) hinders the formation of green rust compounds, hence hindering the formation of γ-FeOOH, i.e., the main oxidation product of green rust compounds. The other oxidation pathways of Fe(OH)2, which lead to Fe3O4 or α-FeOOH, are thus favored. Nevertheless, Cr(III) favors mainly the solid state transformation pathway of Fe(OH)2, thus promoting α-FeOOH via the formation of poorly ordered Fe(III) oxyhydroxides, namely feroxyhyte and ferrihydrite.","PeriodicalId":19270,"journal":{"name":"npj Materials Degradation","volume":null,"pages":null},"PeriodicalIF":5.1,"publicationDate":"2024-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.nature.com/articles/s41529-023-00424-8.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139111945","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}

{"title":"Molybdenum effects on the stability of passive films unraveled at the nanometer and atomic scales","authors":"Vincent Maurice, Philippe Marcus","doi":"10.1038/s41529-023-00418-6","DOIUrl":"10.1038/s41529-023-00418-6","url":null,"abstract":"Data recently obtained on model FeCrNi(Mo), 316 L stainless steel, and FeCrNiCo(Mo) passivated surfaces by advanced surface analysis and density functional theory modeling are comprehensively discussed to unravel the multiple effects that molybdenum might have at the nanometer and atomic scales to enhance the stability of passive films. The key role played on corrosion protection by the compositional and structural nanoscale defects of the passive film that originate from the pre-passivation mechanisms of the surface is considered. It is shown how Mo, enriched together with Cr in the nanometer-thick passive film, can combine several effects to enhance the resistance to Cl--induced passivity breakdown. Enriched as Mo(VI) species in the outer exchange layer of the passive film, Mo impedes the deep penetration of Cl- ions and limits their access to the inner barrier layer. Dispersed as Mo(IV) at the interface with the inner layer, Mo protects against the entry of Cl- ions into the defect sites of the Cr(III) oxide barrier. Present as Mo(IV + δ) in the Fe-rich compositional nanoscale defects self-generated by the local failure of Cr supply upon initial formation of the barrier layer, Mo enhances the selective dissolution of iron and its replacement by chromium and molybdenum. By impeding the formation of O vacancies, Mo also increases the resistance against chloride entry in the oxide matrix, thereby curing these the Fe-rich weak sites against Cl--induced passivity breakdown.","PeriodicalId":19270,"journal":{"name":"npj Materials Degradation","volume":null,"pages":null},"PeriodicalIF":5.1,"publicationDate":"2024-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.nature.com/articles/s41529-023-00418-6.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139110156","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}

{"title":"Role of MnS in the intergranular corrosion and depassivation of sensitized Type 304 stainless steel","authors":"Noriyuki Ida, Masashi Nishimoto, Izumi Muto, Yu Sugawara","doi":"10.1038/s41529-023-00419-5","DOIUrl":"10.1038/s41529-023-00419-5","url":null,"abstract":"During polarization in 1 M NaCl (pH 5.4), intergranular corrosion of sensitized re-sulfurized Type 304 stainless steel occurred after pit initiation at MnS inclusions. Intergranular corrosion occurred when the pitting corrosion reached a Cr-depleted region along the sensitized grain boundaries. During depassivation under open-circuit conditions in 1 M NaCl (pH 1.0), MnS dissolution occurred as the first step, and the second step was the initiation of intergranular corrosion. Finally, dissolution of the steel matrix occurred. The role of MnS in the initiation of intergranular corrosion and depassivation of sensitized steel is discussed.","PeriodicalId":19270,"journal":{"name":"npj Materials Degradation","volume":null,"pages":null},"PeriodicalIF":5.1,"publicationDate":"2024-01-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.nature.com/articles/s41529-023-00419-5.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139110197","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}

{"title":"Galvanic corrosion behavior of welded joint in marine atmosphere environment based on capillary microcell","authors":"Xinyu Wang, Feng Huang, Qian Hu, Jiawei Zhang, Jin Liu","doi":"10.1038/s41529-023-00417-7","DOIUrl":"10.1038/s41529-023-00417-7","url":null,"abstract":"The kinetical behavior and mechanism of micro-galvanic corrosion of Q690 bainitic weathering steel welded joint in marine atmosphere were investigated. The results showed that a micro-galvanic corrosion cell formed among different regions of the Q690 welded joint. The kinetical behavior of micro-galvanic corrosion could be divided into four stages: the initiation and development of micro-galvanic corrosion, the decreasing of galvanic corrosion rate, the polarity reversal of galvanic couple, and the disappearance of galvanic effect. The difference of corrosion rate between Q690 steel and its welded joint is closely related to the micro-galvanic corrosion kinetic behavior.","PeriodicalId":19270,"journal":{"name":"npj Materials Degradation","volume":null,"pages":null},"PeriodicalIF":5.1,"publicationDate":"2024-01-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.nature.com/articles/s41529-023-00417-7.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139094044","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}

{"title":"Bio-inspired self-healing and anti-corrosion waterborne polyurethane coatings based on highly oriented graphene oxide","authors":"Lin Wang, Xuebin Wang, Tong Liu, Fuyao Sun, Suning Li, Yuhao Geng, BoWen Yao, Jianhua Xu, JiaJun Fu","doi":"10.1038/s41529-023-00415-9","DOIUrl":"10.1038/s41529-023-00415-9","url":null,"abstract":"In the face of ubiquitous corrosion threats, the development of high-performance elastomer protective materials with active self-healing functions is extremely challenging and significant. We propose an approach by combining WPU elastomer with GO to create the multifunctional pearl layer structured polymers with interface hydrogen bonds. By crosslinking the polycaprolactone diol (PCL) chain with a hydrogen bond array, the elastomer with high mechanical strength, extensibility, elasticity, excellent damage resistance, and healing properties was successfully synthesized. The elastomer exhibits remarkable mechanical properties, including a tensile strength of 39.89 MPa, toughness value of 300.3 MJ m−3, and fracture energy of 146.57 kJ m−2. The enhanced damage resistance of the elastomer can be attributed to the decomposable hydrogen bond array as well as the strain-induced crystallization of PCL fragments, which effectively dissipate energy. Importantly, due to the reversibility of the hydrogen bonding array, the fractured WPU can easily heal and restore its original mechanical properties when subjected to heating at 50 °C. Moreover, the photothermal properties of GO enable the biomimetic polymer coating to achieve damage recovery after being irradiated with NIR for 30 s. The obtained biomimetic coating exhibits a highly oriented lamellar structure, thereby greatly enhancing physical barrier performance and anti-corrosion performance. Electrochemical impedance spectroscopy (EIS) shows that the impedance modulus is one order of magnitude higher than that of the blank coating. Additionally, scanning vibrating electrode (SVET) confirmed that the self-healing performance and protection effect of the biomimetic coating in 3.5 wt% NaCl solution were also reliable. This highly reliable biomimetic coating presents a revolutionary solution for creating multi-functional, high-performance smart material in harsh environments.","PeriodicalId":19270,"journal":{"name":"npj Materials Degradation","volume":null,"pages":null},"PeriodicalIF":5.1,"publicationDate":"2023-12-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.nature.com/articles/s41529-023-00415-9.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138824738","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}

{"title":"Insights into the various mechanisms by which Shewanella spp. induce and inhibit steel corrosion","authors":"Jo Philips, Luciano Procopio, Ian P. G. Marshall","doi":"10.1038/s41529-023-00416-8","DOIUrl":"10.1038/s41529-023-00416-8","url":null,"abstract":"Shewanella species are frequently selected as model strains to investigate microbially influenced steel corrosion. This selection is due to their relevance for corrosion, but also because of their easy cultivation in aerobic media. Unfortunately, these cultivation advantages do not lead to a straight-forward interpretation of their corrosion inducing or inhibiting mechanisms. The metabolic versatility of Shewanellae indeed enables a wide variety of corrosion mechanisms. This work reviews the metabolic capacities and the extracellular electron transfer mechanisms of Shewanellae and explains how these abilities lead to the various mechanisms by which Shewanellae induce and inhibit corrosion. It should be emphasized that the medium composition (presence of electron donor, acceptor, carbon source) strongly affects which mechanism is in play. Overall, this work concludes that Shewanellae model strains offer great opportunities to study corrosion, thanks in part due to genetic engineering options, but the full complexity of their corrosion processes should always be kept mind.","PeriodicalId":19270,"journal":{"name":"npj Materials Degradation","volume":null,"pages":null},"PeriodicalIF":5.1,"publicationDate":"2023-12-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.nature.com/articles/s41529-023-00416-8.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138682255","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}

{"title":"Elemental partitioning and corrosion resistance of Ni–Cr alloys revealed by accurate ab-initio thermodynamic and electrochemical calculations","authors":"Liang-Feng Huang, Yusi Xie, Karl Sieradzki, James M. Rondinelli","doi":"10.1038/s41529-023-00414-w","DOIUrl":"10.1038/s41529-023-00414-w","url":null,"abstract":"Elemental partitioning during thermal processing can significantly affect the corrosion resistance of bulk alloys operating in aggressive electrochemical environments, for which, despite decades of experimental and theoretical studies, the thermodynamic and electrochemical mechanisms still lack accurate quantitative descriptions. Here, we formulate an ab initio thermodynamic model to obtain the composition- and temperature-dependent free energies of formation (ΔfG) for Ni–Cr alloys, a prototypical group of corrosion-resistant metals, and discover two equilibrium states that produce the driving forces for the elemental partitioning in Ni–Cr. The results are in quantitative agreement with the experimental studies on the thermodynamic stability of Ni–Cr. We further construct electrochemical (potential–pH) diagrams by obtaining the required ΔfG values of native oxides and (oxy)hydroxides using high-fidelity ab-initio calculations that include exact electronic exchange and phononic contributions. We then analyze the passivation and electrochemical trends of Ni–Cr alloys, which closely explain various oxide-film growth and corrosion behaviors observed on alloy surfaces. We finally determine the optimal Cr content range of 14–34 at%, which provides the Ni–Cr alloys with both the preferred heat-treatment stability and superior corrosion resistance. We conclude by discussing the consequences of these findings on other Ni–Cr alloys with more complex additives, which can guide the further optimization of industrial Ni–Cr-based alloys.","PeriodicalId":19270,"journal":{"name":"npj Materials Degradation","volume":null,"pages":null},"PeriodicalIF":5.1,"publicationDate":"2023-12-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.nature.com/articles/s41529-023-00414-w.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138682462","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}

{"title":"Compatibility of ethylene vinyl acetate (EVA)/ethylene vinyl alcohol (EVOH)/EVA films with gamma, electron-beam, and X-ray irradiation","authors":"Yelin Ni, Tucker T. Bisel, Md Kamrul Hasan, Donghui Li, Witold K. Fuchs, Scott K. Cooley, Larry Nichols, Matt Pharr, Nathalie Dupuy, Sylvain R. A. Marque, Mark K. Murphy, Suresh D. Pillai, Samuel Dorey, Leonard S. Fifield","doi":"10.1038/s41529-023-00413-x","DOIUrl":"10.1038/s41529-023-00413-x","url":null,"abstract":"Many polymer-based medical devices are sterilized by gamma irradiation. To reduce the use of cobalt-60 gamma-ray sources, transition from gamma ray to alternative irradiation technologies was proposed, namely electron beam (e-beam) and X-ray. A major impediment for such a transition is the knowledge gap in material compatibility with the different radiation sources. In this study, multi-layer films consisting of ethylene vinyl acetate (EVA) and ethylene vinyl alcohol (EVOH) components were irradiated to target doses of 30, 45, and 60 kGy by gamma-ray, e-beam, and X-ray sources. Effects of irradiation were evaluated on 12 material properties, and statistical comparisons between gamma irradiation and alternative technologies were conducted using the two one-sided t-test (or “equivalence test”) and classic t-test. Melting temperature and UV absorbance below 300 nm showed dose dependencies, while other investigated properties such as discoloration and mechanical durability did not change with dose up to 60 kGy. Based on these results, there is no material compatibility issue associated with the transition from gamma to e-beam or to X-ray as source of sterilization radiation of the studied multi-layer film.","PeriodicalId":19270,"journal":{"name":"npj Materials Degradation","volume":null,"pages":null},"PeriodicalIF":5.1,"publicationDate":"2023-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.nature.com/articles/s41529-023-00413-x.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138496419","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}

{"title":"Compressive strength degradation of engineered bamboo subjected to fungal attack","authors":"C. Q. Chen, S. J. Zhang, Y. B. H. Kong, T. Ji, W. W. Huang, Y. T. Hu, D. W. Zhang, Y. Xiao","doi":"10.1038/s41529-023-00407-9","DOIUrl":"10.1038/s41529-023-00407-9","url":null,"abstract":"Glue laminated bamboo (glubam) is a type of engineered bamboo material developed for applications in building structures and interiors. This paper focuses on the fungal (Aspergillus niger) colonization from 14 to 56 days in thick- and thin-strip glubam board with the investigation of physical, mechanical (compression), and microcosmic properties. Two-degree of carbonization treatment was employed to improve the antifungal property of the thick-strip glubam. After 56 days of infection, the deep-degree carbonized thick-strip glubam presents better anti-mold properties than medium and non-carbonized specimens. For thin-strip glubam, both parallel and perpendicular to the main bamboo fiber direction were considered. The longitudinal thin-strip glubam retains decent compressive properties, while the transverse specimens stay a stable compressive strength along all fungal tests. The paper reports the experimental values of mass loss, color changes, compressive strengths, modulus of elasticity in compression, and microstructure observations from optical and SEM microscopy at different fungal exposure timespans.","PeriodicalId":19270,"journal":{"name":"npj Materials Degradation","volume":null,"pages":null},"PeriodicalIF":5.1,"publicationDate":"2023-11-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.nature.com/articles/s41529-023-00407-9.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138496418","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}