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Investigation of electronic,mechanical and thermodynamic properties of SiO_(2)–CaO–Al_(2)O_(3)ternary inclusions in steel based on density functional theory
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作者 Qin Hu Chao Gu +1 位作者 Ziyu Lü Yanping Bao 《International Journal of Minerals,Metallurgy and Materials》 2026年第3期833-843,共11页
SiO_(2)–CaO–Al_(2)O_(3)ternary inclusions are among the most common complex oxide inclusions in steel.Nevertheless,the chemical and physical properties of these composite inclusions,particularly with detailed compos... SiO_(2)–CaO–Al_(2)O_(3)ternary inclusions are among the most common complex oxide inclusions in steel.Nevertheless,the chemical and physical properties of these composite inclusions,particularly with detailed composition changes,have not been sufficiently investigated.In this study,first-principles density functional theory calculations were used to determine the electronic,mechanical,and thermodynamic properties of two stable phases in the SiO_(2)–CaO–Al_(2)O_(3)ternary inclusion system:anorthite(CaAl_(2)Si_(2)O_(8))and gehlenite(Ca_(2)Al_(2)SiO_(7)).Based on the electronic density of states analysis and band structure calculations,oxygen atoms play important roles in the electron reactivity of both phases.Young’s modulus and Poisson’s ratios were calculated and compared with those of the SiO_(2)–CaO inclusions.The Young’s moduli of CaAl_(2)Si_(2)O_(8)(101.32 GPa)and Ca_(2)Al_(2)SiO_(7)(131.43 GPa)were close to the maximum and minimum Young’s moduli of the binary oxide inclusions,respectively.With increasing temperature,the Young’s moduli of CaAl_(2)Si_(2)O_(8)and Ca_(2)Al_(2)SiO_(7)showed slight increasing and decreasing trends,respectively,whereas the Poisson’s ratio decreased.Furthermore,the thermodynamic properties,particularly temperature-related thermal expansion coefficients,were also deeply investigated.The thermal expansion coefficients of both CaAl_(2)Si_(2)O_(8)and Ca_(2)Al_(2)SiO_(7)increased rapidly with increasing temperature in the low-temperature regime above 300K.As the temperature increased,the increasing trend slowed.When the temperature reached 2000 K,the thermal expansion coefficients of CaAl_(2)Si_(2)O_(8)and Ca_(2)Al_(2)SiO_(7)respectively were 12×10^(−6)and 8.5×10^(−6)K^(−1).These findings enhance the understanding of the physical nature of ternary inclusions in steels and provide a scientific foundation for analyzing their effects on steel performance using a more comprehensive inclusion database,thereby contributing to inclusion engineering in the development of materials with superior mechanical integrity. 展开更多
关键词 ternary inclusions FIRST-PRINCIPLES electronic structure mechanical properties thermodynamic properties
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State-of-the-Art Review of High-Throughput Statistical Spatial-Mapping Characterization Technology and Its Applications 被引量:11
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作者 Haizhou Wang Lei Zhao +5 位作者 Yunhai Jia Dongling Li Lixi Yang Yuhua Lu Guang Feng Weihao Wan 《Engineering》 SCIE EI 2020年第6期621-636,共16页
Macroscopic materials are heterogeneous,multi-elementary,and complex.No material is homogeneous or isotropic at a certain small scale.Parts of the material that differ from one another can be termed"natural chips... Macroscopic materials are heterogeneous,multi-elementary,and complex.No material is homogeneous or isotropic at a certain small scale.Parts of the material that differ from one another can be termed"natural chips."At different spots on the material,the composition,structure,and properties vary slightly,and the combination of these slight differences establishes the overall material performance.This article presents a state-of-the-art review of research and applications of high-throughput statistical spatialmapping characterization technology based on the intrinsic heterogeneity within materials.Highthroughput statistical spatial-mapping uses a series of rapid characterization techniques for analysis from the macroscopic to the microscopic scale.Datasets of composition,structure,and properties at each location are obtained rapidly for practical sample sizes.Accurate positional coordinate information and references to a point-to-point correspondence are used to set up a database that contains spatialmapping lattices.Based on material research and development design requirements,dataset spatialmapping within required target intervals is selected from the database.Statistical analysis can be used to select a suitable design that better meets the targeted requirements.After repeated verification,genetic units that reflect the material properties are determined.By optimizing process parameters,the assembly of these genetic unit(s)is verified at the mesoscale,and quantitative correlations are established between the microscale,mesoscale,macroscale,practical sample,across-the-scale span composition,structure,and properties.The high-throughput statistical spatial-mapping characterization technology has been applied to numerous material systems,such as steels,superalloys,galvanization,and ferrosilicon alloys.This approach has guided the composition and the process optimization of various materials. 展开更多
关键词 Material heterogeneity High-throughput characterization Statistical spatial-mapping Original-position statistical-distribution analysis
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Corrosion behavior of low alloy steel for cargo oil tank under upper deck conditions 被引量:2
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作者 Hao Li Feng Chai +2 位作者 Cai-fu Yang Chao Li Xiao-bing Luo 《Journal of Iron and Steel Research International》 SCIE EI CAS CSCD 2018年第1期120-130,共11页
A simulated corrosion test apparatus was used to investigate the corrosion behavior of a low alloy steel under simulated upper deck conditions in a cargo oil tank. The estimated corrosion loss of conventional E36 clas... A simulated corrosion test apparatus was used to investigate the corrosion behavior of a low alloy steel under simulated upper deck conditions in a cargo oil tank. The estimated corrosion loss of conventional E36 class ship plate steel is 4.27 mm, which is clearly inadequate compared with the standard adopted by International Maritime Organization. Outer rust layer of specimens starts to peel off after 77 days and becomes fragmented after 98 days. X-ray diffraction, scanning electron micros- copy, and Raman spectroscopy revealed that the resulting rust is composed of σ-FeOOH (the main protective phase), Fe2O3, FeS, elemental S, and FeSO4. FeSO4 in the interface of the base and rust layer leads to localized corrosion. Elemental sulfur forms on the surface of σ-FeOOH, and the quantity and size thereof increase with increasing corrosion time. Furthermore, layered elemental sulfur promotes fracture and peels off the rust layer. 展开更多
关键词 Low alloy steel Cargo oil tank Upper deck Corrosion film Elemental sulfur
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Fate of organophosphate esters from the Northwestern Pacific to the Southern Ocean:Occurrence,distribution,and fugacity model simulation 被引量:2
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作者 Tengda Shi Ruijing Li +7 位作者 Jie Fu Chao Hou Hui Gao Guanjie Cheng Haibo Zhang Shuaichen Jin Liang Kong Guangshui Na 《Journal of Environmental Sciences》 SCIE EI CAS CSCD 2024年第3期347-357,共11页
Eleven organophosphate esters(OPEs)in the air and seawater were investigated from the northwestern Pacific Ocean to the Southern Ocean during the 2018 Chinese 34th Antarctic Scientific Expedition.The concentration of ... Eleven organophosphate esters(OPEs)in the air and seawater were investigated from the northwestern Pacific Ocean to the Southern Ocean during the 2018 Chinese 34th Antarctic Scientific Expedition.The concentration of total OPEs ranged from 164.82 to 3501.79 pg/m~3in air and from 4.54 to 70.09 ng/L in seawater.Two halogenated OPEs,tri(chloropropyl)phosphate(TCPP)and tri(2-chloroethyl)phosphate(TCEP),were generally more abundant than the non-halogenated OPEs.A levelⅢfugacity model was developed to simulate the transfer and fate of seven OPEs in the air and seawater regions of the central Ross Sea.The model results indicate that OPEs are transferred from the air to the seawater in the central Ross Sea in summer,during which the Ross Sea acts as a final OPE sink.Dry and wet deposition dominated the processes involving OPE transfer to seawater.The OPE degradation process was also found to be more pervasive in the atmosphere than in the seawater region.These findings highlights the importance of long-range transport of OPEs and their air–seawater interface behavior in the Antarctic. 展开更多
关键词 Organophosphate esters(OPEs) Long-range transport Fugacity model ANTARCTIC FATE
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Oxidation damage zone formed in creep fatigue crack growth of GH4169 alloy at 650℃ 被引量:2
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作者 Lan-zhou Liu Yi-fei Gao +1 位作者 Jin-hui Du Teng An 《Journal of Iron and Steel Research International》 SCIE EI CAS CSCD 2023年第12期2582-2592,共11页
In the creep fatigue crack growth of GH4169 alloy,oxidation is a prominent damage source,which is mainly manifested as the oxidation damage zone in front of crack tip.In order to investigate the property of the oxidat... In the creep fatigue crack growth of GH4169 alloy,oxidation is a prominent damage source,which is mainly manifested as the oxidation damage zone in front of crack tip.In order to investigate the property of the oxidation damage zone formed in the creep fatigue crack growth,crack growth tests of directly aged GH4169 alloy were conducted at 650℃ in air under various load conditions.Interrupted tests were performed to observe the damage characteristics at crack tip.Block tests were systematically executed to quantify the dependency of oxidation damage zone size on load and holding time.The crack propagation of the GH4169 alloy has a close relationship with grain boundary oxidation at 650℃.An oxidation damage zone in front of crack tip includes intergranular microcracks and oxidised but uncracked grain boundaries.Its size has been calculated from transient crack growth rate and described as a function of maximum stress intensity factor and holding time.Based on oxidation damage zone size,a novel model has been developed to predict the creep fatigue crack growth rate of the GH4169 alloy at 650℃. 展开更多
关键词 Performance evaluation Creep fatigue crack growth-Directly aged GH4169 alloy Intergranular crack propagation Oxidation damage zone
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Characterization of the globular oxide inclusion ratings in steel using laser-induced breakdown spectroscopy 被引量:3
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作者 Yong Zhang Yun-Hai Jia +5 位作者 Chun Yang Dong-Ling Li Jia Liu Yong-Yan Chen Ying Liu Yi-Xiang Duan 《Frontiers of physics》 SCIE CSCD 2016年第6期273-279,共7页
Grade assessment of steel is generally performed via the metallographic method, which is time-consuming and is not able to provide the elemental distribution information. In this paper, we present a method to measure ... Grade assessment of steel is generally performed via the metallographic method, which is time-consuming and is not able to provide the elemental distribution information. In this paper, we present a method to measure the globular oxide inclusion ratings in steel using laser-induced breakdown spectroscopy (LIBS). The measurement is performed in two basic steps: steel samples are polished using metallographic sand paper and the Al2O3 inclusion number and size distribution in a marked area are observed using scanning electron microscope/energy dispersive X-ray spectroscopy (SEM/EDS) for further LIBS scanning analysis. The threshold intensity that distinguishes soluble aluminum and insoluble aluminum inclusions is determined using LIBS combined with the SEM/EDS statistical data. Carbon steel (the sample number is S9256) and bearing steel (the sample number is GCr15) are analyzed in scanning mode, and the number of Al2O3 inclusions in different size ranges is obtained from the statistical information derived from the Al2O3 size calibration curve. According to heavy and thin series for globular oxide inclusions grade assessment, the method we propose is comparable to the traditional metallographic method in terms of accuracy; however, the process is simplified and the measurement speed is significantly improved. 展开更多
关键词 laser-induced breakdown spectroscopy (LIBS) globular oxide inclusion steel grade assessment elemental distribution
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