Article
Materials Science, Multidisciplinary
You Chen, Qingfeng Hou, Haitao Wang, En-Hou Han, Mingyang Gao, Zhiwei Qiao
Summary: The effects of various alloying elements on the corrosion resistance of iron matrix material were investigated using high-throughput density functional theory (DFT) calculations. Correlations between calculated parameters and experimentally measurable values were established to predict polarization curves and simulate corrosion behavior. The results showed that doping with certain elements can reduce the corrosion current density and improve the corrosion resistance of iron matrix.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2023)
Article
Materials Science, Multidisciplinary
Kai Zhang, Cheng Wang, Shi Liu, Kai Guan, Mei-Xuan Li, Lin-Yang Zhang, Hui-Yuan Wang
Summary: The effects of aging precipitates on the corrosion behavior of Mg-1.0Al-0.3Ca alloy were investigated through experiments and first-principles calculations. Monolayer G.P. zones significantly reduced the corrosion rate and exhibited excellent corrosion resistance-strength synergy. The preferential corrosion of G.P. zones composed of Al and Ca atoms resulted in the accumulation of more Al-containing corrosion products on the alloy surface, weakening the cathode activity of the Mg alloy.
Article
Materials Science, Multidisciplinary
Tian Xie, Pengyu Zhao, Yuyang Chen, Manyu Zhang, Yaowei Wang, Tao Ying, Hong Zhu, Xiaoqin Zeng
Summary: The microstructural characteristics and corrosion behaviors of single-phase and binary-phase Mg-xSc alloys were studied in this research. The Mg-Sc alloys exhibit typical peritectic microstructure with Sc-depleted areas surrounded by Sc-rich zones. The precipitation of MgSc phases in Mg-15Sc was found to enhance yield strength, while the corrosion behavior differed significantly between the single-phase Mg-5Sc and binary-phase Mg-15Sc alloys.
MATERIALS CHARACTERIZATION
(2021)
Article
Materials Science, Multidisciplinary
Hailian Wang, Yunxuan Zhou, Quan Dong, Xianhua Chen, Jun Tan
Summary: This study investigates the thermodynamic, mechanical, and electronic properties of Mg-Al-Si ternary compounds using first-principle density functional theory. The results show that these compounds are dynamically and thermodynamically stable. Furthermore, the mechanical properties of these compounds are enhanced with decreasing Mg content, which is beneficial for increasing the stiffness of Mg alloys.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2022)
Article
Materials Science, Multidisciplinary
S. Liu, G. Esteban-Manzanares, J. LLorca
Summary: The phase diagram of the Al-Li system was determined using first principles calculations and statistics, showing good agreement with experimental data. The simulations provided new insights for optimizing microstructure of alloys.
METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE
(2021)
Article
Materials Science, Multidisciplinary
Xueyou Zhang, Yanzhou Ji, Long-Qing Chen, Yi Wang
Summary: By conducting a first-principles investigation, we constructed 19 interfacial structure models including two spinel and one nonspinel γ-Al2O3 models, considering the possible orientation relationships with Al and different interfacial terminations. The Pinto model with (001)gamma||(111)Al orientation relation was found to have the lowest interfacial energy of 1.08 J/m2, attributed to the regularly distributed out-of-plane Al-O interfacial bonds. Our calculations provide the necessary interfacial structures and energetics for predicting the stabilities of the γ-Al2O3 film during oxidation of Al.
Review
Materials Science, Multidisciplinary
Yue Li, Jianhong Dai, Yan Song
Summary: Ti-Al alloys have good prospects in aerospace, automobile, and other fields due to their excellent mechanical properties. However, their practical applications are limited by the lack of high temperature oxidation resistance. Experimental and theoretical studies have been conducted to study the oxidation behaviors, with theoretical studies based on first principles calculations providing strong support for understanding oxidation mechanisms and designing anti-oxidation modification measures.
Article
Materials Science, Multidisciplinary
Xu Wang, Xiaofeng Li, Huiqi Xie, Touwen Fan, Li Zhang, Kaiyang Li, Yuankui Cao, Xiaohui Yang, Bin Liu, Peikang Bai
Summary: The effects of Al and La elements on the mechanical properties of CoNiFe0.6Cr0.6 high-entropy alloys with a face-centered cubic structure were investigated using first-principles calculations. The study discussed in detail the variations of various physical parameters as a function of Al and La concentration. The results showed that the resistance to deformation decreased with the increase of Al and La concentration, while the plasticity and ductility of the alloys improved. The addition of Al and La also strengthened the metallic characteristic of atomic bonding and increased the material's anisotropy.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2023)
Article
Materials Science, Multidisciplinary
Hongmei Jin, Daniel John Blackwood, Ying Wang, Man-Fai Ng, Teck Leong Tan
Summary: An ab initio model was used to investigate the crystal orientation dependent corrosion behavior of BCC iron. It was found that (100) surface has the highest corrosion susceptibility. The predicted corrosion potential and current are in general agreement with experimental results and were successfully applied to study alloying effects.
Article
Materials Science, Multidisciplinary
Zhidong Leong, Upadrasta Ramamurty, Teck Leong Tan
Summary: This study conducted a high-throughput first-principles investigation of the microstructures of MPEAs, uncovering the governing principles and presenting a quantitative expression for predicting solid solution formation. The results reproduced microstructural observations from experiments and provided predictions for unexplored regions, offering simple yet powerful design principles for future experiments to rationally design MPEAs.
Article
Materials Science, Multidisciplinary
S. Liu, J. S. Wrobel, J. LLorca
Summary: The phase diagram of the Al-Li-Cu system in the Al-rich region was determined using first-principles calculations and statistical mechanics. The stable and metastable phases were identified by analyzing the mixing enthalpies and free energies of different lattice configurations. The phase diagram provides valuable information on the stability, solubility, and stoichiometry of the phases, which is important for understanding the precipitation mechanisms during high temperature aging.
Article
Chemistry, Physical
Sieun Chae, Logan Williams, Jihang Lee, John T. Heron, Emmanouil Kioupakis
Summary: Entropic stabilization is a strategy to create new oxide materials and functional properties through alloy composition. Understanding and designing these properties are challenging due to local disorder. The study investigates the influence of local configurational and structural disorder on vacancy formation and electrical properties, finding that strain and structural distortions affect vacancy formation and inhibit electrical conduction.
NPJ COMPUTATIONAL MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Xiangkai Chen, Xiaohua Chen, Zidong Wang, Jian Yang, Kaixuan Chen, Yanlin Wang
Summary: Using density-functional theory, this study evaluated the stability and bonding strength of different surfaces and interfaces, establishing a relationship among interface bonding strength, interfacial energy and interface stability, and highlighting the characteristics of interfaces with HCP stacking sequence.
COMPUTATIONAL MATERIALS SCIENCE
(2022)
Article
Physics, Condensed Matter
Zhipeng Wang, Hui Xiao, Li Ma, Touwen Fan, Pingying Tang
Summary: The effects of rare-earth (RE) elements on twinning deformation of Al alloys were studied using first-principles calculations. The results showed that RE elements can decrease the energy barriers of dislocation nucleation and motion, with La and Ce atoms having significant effects. Ce and La atoms can promote twinning deformation at the crack tip, while the other RE atoms inhibit twinning deformation at the grain boundaries. However, high concentrations of La atoms are beneficial for promoting twinning deformation at the grain boundaries. RE atoms (Dy, Er, Ho, La, Tb, and Yb) have slight effects on twinning deformation inside the Al alloy grains. This study provides valuable guidance for developing high-performance Al-RE alloys by considering the interactions between RE atoms and generalized faults.
SOLID STATE COMMUNICATIONS
(2022)
Article
Materials Science, Multidisciplinary
Mingliang Wei, Xing Wang, Pengbo Zhang, Jijun Zhao, Pengfei Zheng, Jiming Chen
Summary: We conducted first-principles calculations to investigate the interactions between 26 transition elements (TEs) and hydrogen/vacancy in vanadium. The results show that hydrogen prefers to occupy the tetrahedral interstitial sites in the presence of substitutional solute elements. Hydrogen has attractive interactions with early transition elements and repulsive interactions with other TEs. The effect of solid solution elements on hydrogen diffusivity varies, and most TEs can stabilize TE-vacancy-H clusters. The understanding of TEs-H interactions and hydrogen retention in vanadium alloys under irradiation is deepened.
JOURNAL OF NUCLEAR MATERIALS
(2022)
Article
Chemistry, Physical
Shuai Yuan, Xia Zhao, Zuquan Jin, Nazhen Liu, Binbin Zhang, Lifei Wang, Jizhou Duan, Baorong Hou
Summary: In this study, a superhydrophobic coating was developed by incorporating sepiolite powder into pure epoxy resin. The coating's properties and corrosion resistance were investigated, demonstrating that the composite coating outperformed pure epoxy resin coating in terms of corrosion performance and exhibited superhydrophobicity.
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
(2022)
Article
Chemistry, Physical
Yuting Lv, Jiawei Guo, Guosong Zhang, Lianmin Cao, Xueyan Sun, Zhenbo Qin, Da-Hai Xia
Summary: This study investigated the electrical properties of corrosion protective film of each phase in as cast NiAl bronze alloy and its effect on selective phase corrosion behavior in different NaCl salt solutions based on pH levels. The results showed that pH 3.5 led to the best corrosion resistance, while below and above 3.5 exhibited completely different SPC behavior.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Materials Science, Multidisciplinary
Weichen Xu, Yu Deng, Binbin Zhang, Jie Zhang, Zhongbo Peng, Baorong Hou, Jizhou Duan
Summary: In this study, crevice corrosion of high-speed rail steel U75V was investigated with varying gap size using a self-designed device. Increasing gap size inhibited the exterior cathodic reduction reaction of oxygen, resulting in a decrease in potential difference between the interior and exterior. Decreasing the gap size after an increase induced an increase in potential difference, but it was not completely reversible due to the ongoing expansion of rust, which acted as a weaker depolarizer than oxygen. The anodic dissolution of the interior was under ohmic control, with the fastest dissolution occurring near the crevice mouth and the slowest occurring near, but not at, the deepest site. Corrosion initiation was observed, which was closely related to pearlite nodules with larger interlamellar spacing and different lamellar directions, inducing deep attack.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2022)
Article
Materials Science, Multidisciplinary
Jian Wang, Binbin Zhang, Weichen Xu, Jie Zhang, Lihui Yang, Zhongbo Peng, Baorong Hou
Summary: This study investigated the effect of heat treatment on the crevice corrosion of pearlitic high-speed rail steel. The results showed that microstructure refinement accelerated crevice corrosion, and different cooling rates had different effects on the expansion of the corroded area and corrosion depth.
FRONTIERS IN MATERIALS
(2022)
Article
Metallurgy & Metallurgical Engineering
Zhenbo Qin, Xuehan Li, Da-Hai Xia, Yiwen Zhang, Zhong Wu, Wenbin Hu
Summary: This paper aims to clarify the effect of compressive stress on cavitation-erosion corrosion behavior of 304 stainless steel. The experimental results showed that increasing compressive stress can reduce the cavitation weight loss of 304 stainless steel. The reason behind this is that compressive stress promotes deformation-induced martensitic transformation, providing cushioning effect and improving the hardness of 304 stainless steel.
ANTI-CORROSION METHODS AND MATERIALS
(2022)
Article
Engineering, Mechanical
Cheng-Man Deng, Yu Zhu, Shengkai Sun, Junsheng Wei, Da-Hai Xia
Summary: This study investigated the blushing phenomenon on epoxy-phenolic coated tinplate after boiling sterilization, revealing poor corrosion resistance and coating adhesion as the main causes for underfilm corrosion and coating disbondment.
ENGINEERING FAILURE ANALYSIS
(2022)
Article
Chemistry, Physical
O. J. Ramos-Negron, R. F. Escobar-Jimenez, J. H. Arellano-Perezb, J. F. Gomez-Aguilar, Da-Hai Xia
Summary: This study focused on the corrosion analysis of aluminum alloy using ethanol-gasoline blends and proposed an alternative signal processing method, the Stockwell Transform (ST). The results showed varying corrosion levels in the aluminum alloy exposed to different concentrations of ethanol-gasoline blends.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Review
Materials Science, Multidisciplinary
Da-Hai Xia, Cheng-Man Deng, Digby Macdonald, Sina Jamali, Douglas Mills, Jing-Li Luo, Michael G. Strebl, Mehdi Amiri, Weixian Jin, Shizhe Song, Wenbin Hu
Summary: This article reviews the application of electrochemical methods, virtual instrumentation, and advanced sensors/probes in the assessment of corrosion damage. It presents typical corrosion monitoring results obtained in different environmental conditions and discusses detection methods, data analysis, theoretical and mathematical models for each corrosion system. Challenges, issues, and possible solutions are suggested. Future developments, such as wireless, intelligent, and automatic electrochemical measurement, are summarized.
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
(2022)
Article
Materials Science, Multidisciplinary
Kaiqiang Li, Xincheng Li, Yubin Zhao, Kangchen Wang, Shenyou Song, Wenliang Jin, Dahai Xia, Yunze Xu, Yi Huang
Summary: This study designed a partial pre-rusted wire beam electrode to investigate the influence of the rust layer on rebar corrosion. The results demonstrate that the rust layer plays a more crucial role in inhibiting chloride-induced corrosion and greatly accelerates the growth of pitting corrosion.
Article
Materials Science, Multidisciplinary
Yuanyuan Ji, Yingchang Mao, Lihua Dang, Da-Hai Xia, Wenbin Hu
Summary: The localized corrosion behavior of AA 5083-H111 in 3.5 wt-% NaCl solution was investigated using SEM, FIB, and TEM techniques. It was found that Ti-rich IMPs acted as cathodes, leading to the dissolution of neighboring Al matrix and the formation of a trench. Raised 'circles' observed on the alloy surface were identified as cathodic regions where corrosion products were deposited. In the sub-surface region beneath the raised 'circle' area, fine Al grains and corroded Al-Mg phases were observed.
CORROSION ENGINEERING SCIENCE AND TECHNOLOGY
(2023)
Editorial Material
Materials Science, Multidisciplinary
Yunze Xu, Da-Hai Xia, Jian Zhang, Gang Liu
Article
Materials Science, Multidisciplinary
Da-Hai Xia, Yuanyuan Ji, Ruifeng Zhang, Yingchang Mao, Yashar Behnamian, Wenbin Hu, Nick Birbilis
Summary: Localized corrosion of aluminium alloy AA5083-H111 was studied in both a simulated dynamic seawater/air interfacial zone and a full seawater immersion zone using electrochemical impedance spectroscopy and electrochemical noise. Investigation of Al-Fe/Ti intermetallic particles (IMPs) on localized corrosion was conducted with focused ion beam, transmission electron microscopy, and energy dispersive X-ray spectroscopy. Compared to the full immersion zone, the interfacial zone exhibited higher oxide film resistance and charge transfer resistance, attributed to the elevated oxygen flux in that zone. The localized corrosion was found to originate from IMPs containing an Al-Fe phase and a Ti enriched phase.
Article
Electrochemistry
Yuanyuan Ji, Qian Hu, Da-Hai Xia, Jing-Li Luo
Summary: The corrosion characteristics of passive films on 1060, 2024 and 5083 aluminum alloys formed in citric acid solution are studied. The passive film on 1060 pure Al has the best corrosion resistance, while the presence of alloying elements reduces the corrosion resistance of the passive films on 2024 and 5083 Al alloys. Cu/Mg doping α-Al2O3 surfaces exhibit different corrosion resistances compared to pure α-Al2O3 (110) surface due to changes in Cl adsorption behavior.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY
(2023)
Article
Materials Science, Multidisciplinary
Yusu Tang, Dinglei Geng, Zhihao Cheng, Xin Han, Liying Han, Jinfeng Zhang, Dahai Xia, Jie Liu
Summary: A facile and surfactant-free electrochemical synthesis method was used to produce PtIr nanocubes as highly efficient Pt-based metal catalysts. The obtained PtIr nanocubes exhibited outstanding specific activity (SA) values, which were 1.5 and 3.8 times higher than Pt nanocubes and PtIr nanospheres, respectively. This study provides an effective strategy for the green synthesis of high-efficiency Pt-based metal catalysts with controllable shapes.
Article
Materials Science, Multidisciplinary
Cheng-Man Deng, Da-Hai Xia, Ruifeng Zhang, Yashar Behnamian, Wenbin Hu, Nick Birbilis
Summary: The effect of wetting time on localized corrosion of AA5083-H111 aluminum alloy in a dynamic seawater/air interface zone was investigated. Longer wetting time resulted in a more serious localized corrosion degree and thus led to an uneven and incomplete corrosion product film. This was attributed to the presence of a thin electrolyte layer upon the alloy, restricting the repassivation of the corrosion pits.
