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Improved rate and cycling performances of Na3V2(PO4)2F2O by Ti3+/4+ doping with two oxidation states for sodium cathodes
IF 4.7 1区 材料科学
Transactions of Nonferrous Metals Society of China Pub Date : 2025-01-01 DOI: 10.1016/S1003-6326(24)66677-X
Xiao-fei SUN , Anastase NDAHIMANA , Ling-zhi WANG , Zi-kang WANG , Quan-sheng LI , Wei TANG , Min-xing YANG , Xue-song MEI
{"title":"Improved rate and cycling performances of Na3V2(PO4)2F2O by Ti3+/4+ doping with two oxidation states for sodium cathodes","authors":"Xiao-fei SUN ,&nbsp;Anastase NDAHIMANA ,&nbsp;Ling-zhi WANG ,&nbsp;Zi-kang WANG ,&nbsp;Quan-sheng LI ,&nbsp;Wei TANG ,&nbsp;Min-xing YANG ,&nbsp;Xue-song MEI","doi":"10.1016/S1003-6326(24)66677-X","DOIUrl":"10.1016/S1003-6326(24)66677-X","url":null,"abstract":"<div><div>Ti at the oxidation states of Ti<sup>3+</sup> and Ti<sup>4+</sup>, was used to enhance the performance of Na<sub>3</sub>V<sub>2</sub>(PO<sub>4</sub>)<sub>2</sub>F<sub>2</sub>O by partially substituting vanadium. After doping Ti, the crystallographic volume is decreased due to the less radii of Ti<sup>3+/4+</sup>, and the valence of Ti is demonstrated identical to V. During sodium insertion in Ti-doped Na<sub>3</sub>V<sub>2</sub>(PO<sub>4</sub>)<sub>2</sub>F<sub>2</sub>O, the two discharge plateaus split into three because of the rearrangement of local redox environment. Consequently, the optimized Na<sub>3</sub>V<sub>0.96</sub>Ti<sub>0.04</sub>(PO<sub>4</sub>)<sub>2</sub>F<sub>2</sub>O shows a specific capacity of 123 and 63 mA·h/g at 0.1<em>C</em> and 20<em>C</em>, respectively. After 350 cycles at 0.5<em>C</em>, the capacity is gradually reduced corresponding to a retention of 71.05%. The significantly improved performance is attributed to the rapid electrochemical kinetics, and showcases the strategy of replacing V<sup>3+/4+</sup> with Ti<sup>3+/4+</sup> for high-performance vanadium-based oxyfluorophosphates.</div></div>","PeriodicalId":23191,"journal":{"name":"Transactions of Nonferrous Metals Society of China","volume":"35 1","pages":"Pages 243-256"},"PeriodicalIF":4.7,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143160596","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Flotation separation of chalcopyrite from pyrite using mineral fulvic acid as selective depressant under weakly alkaline conditions
IF 4.7 1区 材料科学
Transactions of Nonferrous Metals Society of China Pub Date : 2025-01-01 DOI: 10.1016/S1003-6326(24)66681-1
Zhi-hao SHEN, Shu-ming WEN, Jia-mei HAO, Qi-cheng FENG
{"title":"Flotation separation of chalcopyrite from pyrite using mineral fulvic acid as selective depressant under weakly alkaline conditions","authors":"Zhi-hao SHEN,&nbsp;Shu-ming WEN,&nbsp;Jia-mei HAO,&nbsp;Qi-cheng FENG","doi":"10.1016/S1003-6326(24)66681-1","DOIUrl":"10.1016/S1003-6326(24)66681-1","url":null,"abstract":"<div><div>Mineral fulvic acid (MFA) was used as an eco-friendly pyrite depressant to recover chalcopyrite by flotation with the use of the butyl xanthate as a collector. Flotation experiments showed that MFA produced a stronger inhibition effect on pyrite than on chalcopyrite. The separation of chalcopyrite from pyrite was realized by introducing 150 mg/L MFA at a pulp pH of approximately 8.0. The copper grade, copper recovery, and separation efficiency were 28.03%, 84.79%, and 71.66%, respectively. Surface adsorption tests, zeta potential determinations, and localized electrochemical impedance spectroscopy tests showed that more MFA adsorbed on pyrite than on chalcopyrite, which weakened the subsequent interactions between pyrite and the collector. Atomic force microscope imaging further confirmed the adsorption of MFA on pyrite, and X-ray photoelectron spectroscopy results indicated that hydrophilic Fe-based species on the pyrite surfaces increased after exposure of pyrite to MFA, thereby decreasing the floatability of pyrite.</div></div>","PeriodicalId":23191,"journal":{"name":"Transactions of Nonferrous Metals Society of China","volume":"35 1","pages":"Pages 313-325"},"PeriodicalIF":4.7,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143160597","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Influence of symmetric and asymmetric rolling on texture evolution of work-hardened AA 5xxx aluminium alloy
IF 4.7 1区 材料科学
Transactions of Nonferrous Metals Society of China Pub Date : 2025-01-01 DOI: 10.1016/S1003-6326(24)66663-X
Matjaž GODEC , Stefan ZAEFFERER , Jakob KRANER , Črtomir DONIK , Irena PAULIN
{"title":"Influence of symmetric and asymmetric rolling on texture evolution of work-hardened AA 5xxx aluminium alloy","authors":"Matjaž GODEC ,&nbsp;Stefan ZAEFFERER ,&nbsp;Jakob KRANER ,&nbsp;Črtomir DONIK ,&nbsp;Irena PAULIN","doi":"10.1016/S1003-6326(24)66663-X","DOIUrl":"10.1016/S1003-6326(24)66663-X","url":null,"abstract":"<div><div>The textures and microstructures of hot- and cold-rolled sheets of an AA 5454 aluminium alloy were studied, with special attention paid to comparing the texture development for the symmetric and asymmetric cold rolling. Scanning electron microscopy with electron-backscatter diffraction was used to monitor the development of the microstructure in the differently deformed and additionally annealed samples. Details of the formations and transformations of individual texture components occurring during the rolling processes were observed and discussed. The average grain sizes, textures and mechanical properties were correlated and explained for the symmetric and asymmetric cold-rolled samples. The asymmetric rolling is beneficial in terms of deep drawability because it reduces the planar anisotropy of the annealed material due to the decrease of the Cube, Goss, rotated-Cube and <em>η</em>-fibre texture components and at the same time strengthens <em>X</em>1- and <em>X</em>2-fibre texture components which are shear texture components and improve deep drawability. During the asymmetric cold rolling, the temperature increases due to friction, triggering recrystallisation processes and leading to larger grains. It is also confirmed that asymmetric cold rolling uses less rolling force and consequently less energy to produce a final material with better formability, particularly earing.</div></div>","PeriodicalId":23191,"journal":{"name":"Transactions of Nonferrous Metals Society of China","volume":"35 1","pages":"Pages 30-44"},"PeriodicalIF":4.7,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143161108","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Synergistic mechanism of metal ions and sodium N-oleoylsarcosinate on flotation separation of lepidolite from feldspar
IF 4.7 1区 材料科学
Transactions of Nonferrous Metals Society of China Pub Date : 2025-01-01 DOI: 10.1016/S1003-6326(24)66680-X
Guo-yuan XIANG , Rui-hua FAN , Wen-tao ZHU , Wei SUN , Ren-ji ZHENG , Zhi-yong GAO
{"title":"Synergistic mechanism of metal ions and sodium N-oleoylsarcosinate on flotation separation of lepidolite from feldspar","authors":"Guo-yuan XIANG ,&nbsp;Rui-hua FAN ,&nbsp;Wen-tao ZHU ,&nbsp;Wei SUN ,&nbsp;Ren-ji ZHENG ,&nbsp;Zhi-yong GAO","doi":"10.1016/S1003-6326(24)66680-X","DOIUrl":"10.1016/S1003-6326(24)66680-X","url":null,"abstract":"<div><div>The combined reagents of sodium N-oleoylsarcosinate (SNOS) with metal ions (Ca(II), Mg(II), Cu(II), and Pb(II)) was employed to facilitate the separation of lepidolite from feldspar. The synergistic interaction mechanism of this combined reagent was systematically investigated via contact angle measurements, AFM, FTIR, species distribution calculations, and DFT calculations. The results suggested that Ca(II) exhibited the best selectivity for activating lepidolite flotation. SNOS was chemically adsorbed on the Ca(II)-activated lepidolite surface with an adsorption energy of −1248.91 kJ/mol while a lower adsorption energy of −598.84 kJ/mol of SNOS on Ca(II)-activated feldspar was calculated. Therefore, this combination of SNOS and Ca(II) is a promising reagent scheme for the efficient recovery of lithium from aluminosilicate ore.</div></div>","PeriodicalId":23191,"journal":{"name":"Transactions of Nonferrous Metals Society of China","volume":"35 1","pages":"Pages 296-312"},"PeriodicalIF":4.7,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143160556","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Microstructure evolution of 7050 aluminum forgings during surface cumulative plastic deformation
IF 4.7 1区 材料科学
Transactions of Nonferrous Metals Society of China Pub Date : 2025-01-01 DOI: 10.1016/S1003-6326(24)66664-1
Jian-liang HU , Ze-xiong ZHANG , Cheng XING , Xiu-jiang WU , Shi-quan HUANG , Hong BO
{"title":"Microstructure evolution of 7050 aluminum forgings during surface cumulative plastic deformation","authors":"Jian-liang HU ,&nbsp;Ze-xiong ZHANG ,&nbsp;Cheng XING ,&nbsp;Xiu-jiang WU ,&nbsp;Shi-quan HUANG ,&nbsp;Hong BO","doi":"10.1016/S1003-6326(24)66664-1","DOIUrl":"10.1016/S1003-6326(24)66664-1","url":null,"abstract":"<div><div>To elucidate the mechanisms of regulating the microstructure uniformity in 7050 aluminum forgings through surface cumulative plastic deformation (SCPD), the microstructure under different solution treatments was investigated using metallographic observation (OM), electron backscatter diffraction (EBSD), transmission electron microscopy (TEM), and X-ray diffraction (XRD). The findings demonstrate that the most uniform microstructure in the forgings is achieved with a solution treatment at 470 °C for 30 min. The SCPD process generates a significant number of needle-shaped precipitates, resulting in a higher dislocation density and stored energy. Solution treatments alleviate the pinning effect of second-phase particles and facilitate static recrystallization (SRX) in forgings, leading to a reduction in grain size. Additionally, mechanical testing results demonstrate 7%−13% increase in tensile strength and more uniform elongation of the forgings in different directions.</div></div>","PeriodicalId":23191,"journal":{"name":"Transactions of Nonferrous Metals Society of China","volume":"35 1","pages":"Pages 45-59"},"PeriodicalIF":4.7,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143160583","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
In-situ Si particle-reinforced joints of hypereutectic Al−60Si alloys by ultrasonic-assisted soldering
IF 4.7 1区 材料科学
Transactions of Nonferrous Metals Society of China Pub Date : 2025-01-01 DOI: 10.1016/S1003-6326(24)66666-5
Yuan-xing LI, Xiang-bo ZHENG, Chao-zheng ZHAO, Zong-tao ZHU, Yu-jie BAI, Hui CHEN
{"title":"In-situ Si particle-reinforced joints of hypereutectic Al−60Si alloys by ultrasonic-assisted soldering","authors":"Yuan-xing LI,&nbsp;Xiang-bo ZHENG,&nbsp;Chao-zheng ZHAO,&nbsp;Zong-tao ZHU,&nbsp;Yu-jie BAI,&nbsp;Hui CHEN","doi":"10.1016/S1003-6326(24)66666-5","DOIUrl":"10.1016/S1003-6326(24)66666-5","url":null,"abstract":"<div><div>To improve the wettability of hypereutectic Al−60Si alloy and enhance the mechanical properties of the joints, Al−60Si alloy was joined by ultrasonic soldering with Sn–9Zn solder, and a sound joint with in-situ Si particle reinforcement was obtained. The oxide film of Al−60Si alloy at the interface was identified by transmission electron microscopy (TEM) analysis as amorphous Al<sub>2</sub>O<sub>3</sub>. The oxide of Si particles in the base metal was also alumina. The oxide film of Al−60Si alloy was observed to be removed by ultrasonic vibration instead of holding treatment. Si particle-reinforced joints (35.7 vol.%) were obtained by increasing the ultrasonication time. The maximum shear strength peaked at 99.5 MPa for soldering at 330 °C with an ultrasonic vibration time of 50 s. A model of forming of Si particles reinforced joint under the ultrasound was proposed, and ultrasonic vibration was considered to promote the dissolution of Al and migration of Si particles.</div></div>","PeriodicalId":23191,"journal":{"name":"Transactions of Nonferrous Metals Society of China","volume":"35 1","pages":"Pages 77-90"},"PeriodicalIF":4.7,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143160585","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Influence of laser shock peening on microstructure and high-temperature oxidation resistance of Ti45Al8Nb alloy fabricated via laser melting deposition
IF 4.7 1区 材料科学
Transactions of Nonferrous Metals Society of China Pub Date : 2025-01-01 DOI: 10.1016/S1003-6326(24)66671-9
Lu-lu JIANG , Liang LAN , Cheng-yan BAI , Ru-yi XIN , Shuang GAO , Hao-yu WANG , Bo HE , Chao-yue CHEN , Guo-xin LU
{"title":"Influence of laser shock peening on microstructure and high-temperature oxidation resistance of Ti45Al8Nb alloy fabricated via laser melting deposition","authors":"Lu-lu JIANG ,&nbsp;Liang LAN ,&nbsp;Cheng-yan BAI ,&nbsp;Ru-yi XIN ,&nbsp;Shuang GAO ,&nbsp;Hao-yu WANG ,&nbsp;Bo HE ,&nbsp;Chao-yue CHEN ,&nbsp;Guo-xin LU","doi":"10.1016/S1003-6326(24)66671-9","DOIUrl":"10.1016/S1003-6326(24)66671-9","url":null,"abstract":"<div><div>Laser shock peening (LSP) was used to enhance the high-temperature oxidation resistance of laser melting deposited Ti45Al8Nb alloy. The microstructure and high-temperature oxidation behavior of the as-deposited Ti45Al8Nb alloy before and after LSP were investigated by scanning electron microscopy, X-ray diffraction, and electron backscatter diffraction. The results indicated that the rate of mass gain in the as-deposited sample after LSP exhibited a decrease when exposed to an oxidation temperature of 900 °C, implying that LSP-treated samples exhibited superior oxidation resistance at high temperatures. A gradient structure with a fine-grain layer, a deformed-grain layer, and a coarse-grain layer was formed in the LSP-treated sample, which facilitated the diffusion of the Al atom during oxidation, leading to the formation of a dense Al<sub>2</sub>O<sub>3</sub> layer on the surface. The mechanism of improvement in the oxidation resistance of the as-deposited Ti45Al8Nb alloy via LSP was discussed.</div></div>","PeriodicalId":23191,"journal":{"name":"Transactions of Nonferrous Metals Society of China","volume":"35 1","pages":"Pages 157-168"},"PeriodicalIF":4.7,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143160590","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Pyrimidine derivative as eco-friendly corrosion inhibitor for nickel−aluminum bronze in seawater
IF 4.7 1区 材料科学
Transactions of Nonferrous Metals Society of China Pub Date : 2025-01-01 DOI: 10.1016/S1003-6326(24)66675-6
Jin-yu PI, Qi WANG, Chao-yang FU
{"title":"Pyrimidine derivative as eco-friendly corrosion inhibitor for nickel−aluminum bronze in seawater","authors":"Jin-yu PI,&nbsp;Qi WANG,&nbsp;Chao-yang FU","doi":"10.1016/S1003-6326(24)66675-6","DOIUrl":"10.1016/S1003-6326(24)66675-6","url":null,"abstract":"<div><div>A pyrimidine derivative, 6-phenyl-2-thiouracil (PT), was synthesized for developing a corrosion inhibitor (CI) applied in the protection of the nickel−aluminum bronze (NAB) in seawater. The anti-corrosion effect of PT was evaluated by the mass loss experiment, electrochemical tests and surface analysis. The results show that PT exhibits excellent inhibition performance and the maximum inhibition efficiency of PT reaches 99.6%. The interaction mechanism was investigated through X-ray photoelectron spectroscopy (XPS) and molecule dynamics simulation based on the density functional theory (DFT). The S—Cu, Al—N and Cu—N bonds are formed by the chemical interactions, leading to the adsorption of PT on the NAB surface. The diffusion of corrosive species is hindered considerably by the protective PT film with composition of (PT—Cu)<sub>ads</sub> and (PT—Al)<sub>ads</sub> on the PT/NAB interface. The degree of suppression is increased with the addition of more PT molecules.</div></div>","PeriodicalId":23191,"journal":{"name":"Transactions of Nonferrous Metals Society of China","volume":"35 1","pages":"Pages 207-224"},"PeriodicalIF":4.7,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143160594","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Phase equilibria of slag systems “FeO”−SiO2−CaO−Al2O3 and “FeO” −SiO2−CaO−MgO at 1200 °C and p(O2) of 10−7 kPa
IF 4.7 1区 材料科学
Transactions of Nonferrous Metals Society of China Pub Date : 2025-01-01 DOI: 10.1016/S1003-6326(24)66683-5
Sui XIE , Qin-meng WANG , Xue-yi GUO , Chun-fa LIAO , Bao-jun ZHAO
{"title":"Phase equilibria of slag systems “FeO”−SiO2−CaO−Al2O3 and “FeO” −SiO2−CaO−MgO at 1200 °C and p(O2) of 10−7 kPa","authors":"Sui XIE ,&nbsp;Qin-meng WANG ,&nbsp;Xue-yi GUO ,&nbsp;Chun-fa LIAO ,&nbsp;Bao-jun ZHAO","doi":"10.1016/S1003-6326(24)66683-5","DOIUrl":"10.1016/S1003-6326(24)66683-5","url":null,"abstract":"<div><div>High-temperature experiments were carried out for the slag systems of “FeO”−SiO<sub>2</sub>−CaO−Al<sub>2</sub>O<sub>3</sub> and “FeO”−SiO<sub>2</sub>−CaO−MgO at 1200 °C and <em>p</em>(O<sub>2</sub>) of 10<sup>−7</sup> kPa. The equilibrated samples were quenched, and the phase compositions were measured by electron probe microanalysis (EPMA). A series of pseudo-ternary and pseudo-binary phase diagrams are constructed to demonstrate their applications in copper smelting process and evaluation of the thermodynamic database. Spinel and tridymite are identified to be the major primary phases in the composition range related to the copper smelting slags. It is found that the operating window of the smelting slag is primarily determined by <em>w</em><sub>Fe</sub>/<em>w</em><sub>SiO2</sub> ratio in the slag. Both MgO and Al<sub>2</sub>O<sub>3</sub> in the slag reduce the operating window which requires extra fluxing agent to keep the slag to be fully liquid. Complex spinel solid solutions cause inaccurate predictions of the current thermodynamic database.</div></div>","PeriodicalId":23191,"journal":{"name":"Transactions of Nonferrous Metals Society of China","volume":"35 1","pages":"Pages 338-348"},"PeriodicalIF":4.7,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143160599","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Atomic-scale insights into microscopic mechanisms of grain boundary segregation in Al−Cu alloys
IF 4.7 1区 材料科学
Transactions of Nonferrous Metals Society of China Pub Date : 2025-01-01 DOI: 10.1016/S1003-6326(24)66661-6
Xiong SHUAI , Hong MAO , Sai TANG , Yi KONG , Yong DU
{"title":"Atomic-scale insights into microscopic mechanisms of grain boundary segregation in Al−Cu alloys","authors":"Xiong SHUAI ,&nbsp;Hong MAO ,&nbsp;Sai TANG ,&nbsp;Yi KONG ,&nbsp;Yong DU","doi":"10.1016/S1003-6326(24)66661-6","DOIUrl":"10.1016/S1003-6326(24)66661-6","url":null,"abstract":"<div><div>This study aims to clarify the mechanisms for the grain boundary (GB) segregation through investigating the absorption of excess solute atoms at GBs in Al−Cu alloys by using the hybrid molecular dynamics/Monte Carlo simulations. Two segregation mechanisms, substitutional and interstitial mechanisms, are observed. The intergranular defects, including dislocations, steps and vacancies, and the intervals in structural units are conductive to the prevalence of interstitial mechanism. And substitutional mechanism is favored by the highly ordered twin GBs. Furthermore, the two mechanisms affect the GB structure differently. It is quantified that interstitial mechanism is less destructive to GB structure than substitutional one, and often leads to a segregation level being up to about 6 times higher than the latter. These findings contribute to atomic scale insights into the microscopic mechanisms about how solute atoms are absorbed by GB structures, and clarify the correlation among intergranular structures, segregation mechanisms and kinetics.</div></div>","PeriodicalId":23191,"journal":{"name":"Transactions of Nonferrous Metals Society of China","volume":"35 1","pages":"Pages 1-12"},"PeriodicalIF":4.7,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143161173","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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