Pub Date : 2025-03-01DOI: 10.1016/j.mseb.2025.118167
Arnaud Le Saos--Kauten , Julien Ville , Vincent Laur , Azar Maalouf , Alexis Chevalier , Philippe Roquefort , Thierry Aubry
The work deals with new 3D printable composite materials applied to the development of complex geometries for microwave absorption. The influence of ferromagnetic particle geometry and polymer matrix composition on structural, rheological and electromagnetic properties is studied, aiming at elaborating composites with formulations presenting a good compromise between processability, 3D printability and electromagnetic performances. Finally, suspended geometries which could be used as electromagnetic absorbing surfaces to cover cavities on highly porous structures, are shaped using 3D printing by FDM. Their printability is discussed from structure-morphology-rheology-electromagnetism relationships of the filament and their holding during fused deposition.
{"title":"Influence of particle geometry and polymer matrix composition on filament processing, rheological and electromagnetic properties: Towards 3D printable composites for microwave absorption","authors":"Arnaud Le Saos--Kauten , Julien Ville , Vincent Laur , Azar Maalouf , Alexis Chevalier , Philippe Roquefort , Thierry Aubry","doi":"10.1016/j.mseb.2025.118167","DOIUrl":"10.1016/j.mseb.2025.118167","url":null,"abstract":"<div><div>The work deals with new 3D printable composite materials applied to the development of complex geometries for microwave absorption. The influence of ferromagnetic particle geometry and polymer matrix composition on structural, rheological and electromagnetic properties is studied, aiming at elaborating composites with formulations presenting a good compromise between processability, 3D printability and electromagnetic performances. Finally, suspended geometries which could be used as electromagnetic absorbing surfaces to cover cavities on highly porous structures, are shaped using 3D printing by FDM. Their printability is discussed from structure-morphology-rheology-electromagnetism relationships of the filament and their holding during fused deposition.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"317 ","pages":"Article 118167"},"PeriodicalIF":3.9,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143521302","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
We performed spin-polarized density functional theory (DFT) studies on the structural, mechanical, dynamic, thermodynamic, electronic, magnetic, and optical properties of Fe2CrSi and Fe2CrGe full-Heusler alloys. Using GGA-PBE and mBJ-GGA, we found that Fe2CrSi is stable in the L21 −type structure, while Fe2CrGe prefers the XA-type structure. Phonon calculations confirm the dynamic stability, while elastic constants indicate mechanical stability for Fe2CrGe in both structures. However, Fe2CrSi in L21 does not satisfy the Born mechanical stability criteria due to a negative (C11 − C12) value, though its dynamic stability and negative formation energy suggest its potential experimental realizability. Electronic structure analysis shows half-metallic behavior with GGA-PBE and half-semiconducting gaps of 0.47 eV (Fe2CrSi) and 0.60 eV (Fe2CrGe) using mBJ-GGA. Fermi Surface analysis reveals distinct topologies and carrier distributions influencing electronic transport properties. Fe2CrSi exhibits a more symmetric and interconnected Fermi Surface, favoring high carrier mobility, whereas Fe2CrGe displays a fragmented topology, suggesting more localized states. Optical properties highlight Fe2CrGe’s superior absorption across the visible spectrum, making it suitable for photovoltaics, while Fe2CrSi exhibits strong UV absorption, promising for UV-sensitive devices. Additionally, Fe2CrGe shows higher optical conductivity, indicating potential in light-harvesting and optoelectronic applications. These findings highlight Fe2CrZ alloys as promising candidates for spintronics and optoelectronic applications.
{"title":"Dynamic stability, half-metallicity, and optical properties of Fe2CrX (X = Si, Ge) full-heusler alloys: Competition between L21 and XA ordering","authors":"Yamina Zaoui , Lilia Beldi , Bachir Bouhafs , Mohammed Benali Kanoun , Souraya Goumri-Said","doi":"10.1016/j.mseb.2025.118168","DOIUrl":"10.1016/j.mseb.2025.118168","url":null,"abstract":"<div><div>We performed spin-polarized density functional theory (DFT) studies on the structural, mechanical, dynamic, thermodynamic, electronic, magnetic, and optical properties of Fe<sub>2</sub>CrSi and Fe<sub>2</sub>CrGe full-Heusler alloys. Using GGA-PBE and mBJ-GGA, we found that Fe<sub>2</sub>CrSi is stable in the <em>L</em>2<sub>1</sub> −type structure, while Fe<sub>2</sub>CrGe prefers the <em>XA</em>-type structure. Phonon calculations confirm the dynamic stability, while elastic constants indicate mechanical stability for Fe<sub>2</sub>CrGe in both structures. However, Fe<sub>2</sub>CrSi in <em>L</em>2<sub>1</sub> does not satisfy the Born mechanical stability criteria due to a negative (C<sub>11</sub> − C<sub>12</sub>) value, though its dynamic stability and negative formation energy suggest its potential experimental realizability. Electronic structure analysis shows half-metallic behavior with GGA-PBE and half-semiconducting gaps of 0.47 eV (Fe<sub>2</sub>CrSi) and 0.60 eV (Fe<sub>2</sub>CrGe) using mBJ-GGA. Fermi Surface analysis reveals distinct topologies and carrier distributions influencing electronic transport properties. Fe<sub>2</sub>CrSi exhibits a more symmetric and interconnected Fermi Surface, favoring high carrier mobility, whereas Fe<sub>2</sub>CrGe displays a fragmented topology, suggesting more localized states. Optical properties highlight Fe<sub>2</sub>CrGe’s superior absorption across the visible spectrum, making it suitable for photovoltaics, while Fe<sub>2</sub>CrSi exhibits strong UV absorption, promising for UV-sensitive devices. Additionally, Fe<sub>2</sub>CrGe shows higher optical conductivity, indicating potential in light-harvesting and optoelectronic applications. These findings highlight Fe<sub>2</sub>CrZ alloys as promising candidates for spintronics and optoelectronic applications.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"317 ","pages":"Article 118168"},"PeriodicalIF":3.9,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143521301","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-03-01DOI: 10.1016/j.mseb.2025.118177
Samrina Sahir , Kwang-Min Han , Sanjay Bisht , Tae-Gon Kim , Jin-Goo Park
PVAb (polyvinyl acetal brush) scrubbing is a low cost with enhanced performance process in post-CMP cleaning. Nonetheless, the PVAb can be a source of defects due to the residual CMP contaminants entrapment. Therefore, the chemical interaction between brush and residual ceria particles was investigated to fully uncover the mechanism behind ceria loading to brush during scrubbing. The study revealed that a high percentage of Ce3+ on ceria surface amplifies the chemical interaction between brush and ceria, leading to higher ceria accumulation on PVAb as compared to silica abrasives. Different additives were evaluated to overcome this interaction. The presence of proline failed to inhibit the activity of Ce3+ which resulted in a significantly high particle loading due to the combined effect of chemical and electrostatic interaction between ceria and brush. In contrast to proline, the addition of lysine reduced the possibility of chemical interaction between ceria surface and PVAb, significantly reducing the particle loading due to the presence of electrostatic attractions alone. Remarkably, additives such as PVAs (polyvinyl alcohol solution) and citric acid proved highly effective in controlling Ce3+ and the surface charges, thereby limiting both chemical and electrostatic interaction. This led to a significant reduction in ceria loading to PVAb. These findings highlight the importance of understanding ceria-brush interactions to control brush contamination and the subsequent cross-contamination issues in post CMP cleaning. This deeper understanding into additive efficacy opens new possibilities for optimizing CMP cleaning efficiency and reliability.
{"title":"Effect of the additives on controlling ceria-brush chemical bonding during post-CMP cleaning","authors":"Samrina Sahir , Kwang-Min Han , Sanjay Bisht , Tae-Gon Kim , Jin-Goo Park","doi":"10.1016/j.mseb.2025.118177","DOIUrl":"10.1016/j.mseb.2025.118177","url":null,"abstract":"<div><div>PVA<sub>b</sub> (polyvinyl acetal brush) scrubbing is a low cost with enhanced performance process in post-CMP cleaning. Nonetheless, the PVA<sub>b</sub> can be a source of defects due to the residual CMP contaminants entrapment. Therefore, the chemical interaction between brush and residual ceria particles was investigated to fully uncover the mechanism behind ceria loading to brush during scrubbing. The study revealed that a high percentage of Ce<sup>3+</sup> on ceria surface amplifies the chemical interaction between brush and ceria, leading to higher ceria accumulation on PVA<sub>b</sub> as compared to silica abrasives. Different additives were evaluated to overcome this interaction. The presence of proline failed to inhibit the activity of Ce<sup>3+</sup> which resulted in a significantly high particle loading due to the combined effect of chemical and electrostatic interaction between ceria and brush. In contrast to proline, the addition of lysine reduced the possibility of chemical interaction between ceria surface and PVA<sub>b</sub>, significantly reducing the particle loading due to the presence of electrostatic attractions alone. Remarkably, additives such as PVA<sub>s</sub> (polyvinyl alcohol solution) and citric acid proved highly effective in controlling Ce<sup>3+</sup> and the surface charges, thereby limiting both chemical and electrostatic interaction. This led to a significant reduction in ceria loading to PVA<sub>b</sub>. These findings highlight the importance of understanding ceria-brush interactions to control brush contamination and the subsequent cross-contamination issues in post CMP cleaning. This deeper understanding into additive efficacy opens new possibilities for optimizing CMP cleaning efficiency and reliability.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"317 ","pages":"Article 118177"},"PeriodicalIF":3.9,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143521300","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-28DOI: 10.1016/j.mseb.2025.118172
Édipo da Silva Almeida, Juliana De Gregori da Rocha, Débora de Oliveira, Dachamir Hotza
This study proposes an innovative approach for the sustainable reuse of by-products generated during the nanofiltration clarification of noni-leaf (Morinda citrifolia) tea, applied to the green synthesis of copper oxide nanoparticles (CuO-NPs). The aim was to compare the properties of nanoparticles synthesized from nanofiltrated tea and unconcentrated tea, evaluating particle size, colloidal stability, and antimicrobial activity. CuO-NPs were characterized by Dynamic Light Scattering (DLS), Zeta Potential (ZP), UV–Vis and FTIR spectroscopy, X-Ray Diffraction (XRD), and Scanning and Transmission Electron Microscopy (SEM and TEM). The results showed that the nanoparticles derived from nanofiltrated tea had a reduced size (26 nm) and greater colloidal stability (zeta potential of −70 mV at basic pH) and homogeneous structures identified by electron microscopy. Employing well diffusion tests and the application of the modified Gompertz model to evaluate the kinetics of microbial growth and mortality, the antimicrobial activity of the nanoparticles obtained from nanofiltered tea was significantly higher when applied to Escherichia coli and Bacillus cereus. These findings highlight the potential of using by-products from the food industry as valuable resources for applications in nanotechnology and are a first step towards expanding sustainable methodologies in producing high-value-added materials.
{"title":"Valorization of noni-leaf tea as a by-product of nanofiltration for the green synthesis of copper oxide nanoparticles with improved antimicrobial properties","authors":"Édipo da Silva Almeida, Juliana De Gregori da Rocha, Débora de Oliveira, Dachamir Hotza","doi":"10.1016/j.mseb.2025.118172","DOIUrl":"10.1016/j.mseb.2025.118172","url":null,"abstract":"<div><div>This study proposes an innovative approach for the sustainable reuse of by-products generated during the nanofiltration clarification of noni-leaf (<em>Morinda citrifolia</em>) tea, applied to the green synthesis of copper oxide nanoparticles (CuO-NPs). The aim was to compare the properties of nanoparticles synthesized from nanofiltrated tea and unconcentrated tea, evaluating particle size, colloidal stability, and antimicrobial activity. CuO-NPs were characterized by Dynamic Light Scattering (DLS), Zeta Potential (ZP), UV–Vis and FTIR spectroscopy, X-Ray Diffraction (XRD), and Scanning and Transmission Electron Microscopy (SEM and TEM). The results showed that the nanoparticles derived from nanofiltrated tea had a reduced size (26 nm) and greater colloidal stability (zeta potential of −70 mV at basic pH) and homogeneous structures identified by electron microscopy. Employing well diffusion tests and the application of the modified Gompertz model to evaluate the kinetics of microbial growth and mortality, the antimicrobial activity of the nanoparticles obtained from nanofiltered tea was significantly higher when applied to <em>Escherichia coli</em> and <em>Bacillus cereus</em>. These findings highlight the potential of using by-products from the food industry as valuable resources for applications in nanotechnology and are a first step towards expanding sustainable methodologies in producing high-value-added materials.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"317 ","pages":"Article 118172"},"PeriodicalIF":3.9,"publicationDate":"2025-02-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143511972","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
This study investigates the fabrication and characterization of dye-sensitized solar cells (DSSCs) utilizing zinc oxide (ZnO) nanoparticles synthesized via green and sol–gel methods. Two types of cells, DSSC1 and DSSC2, were prepared using ZnO synthesized through the green synthesis method with Sargassum algae extract and the sol–gel method, respectively. For sensitization, a combination of dyes extracted from Beetroot, Coleus Blumei leaf, and the synthetic dye N719 was employed, as this combination demonstrated a broader absorption range and a reduced energy gap. The structural and morphological properties of the nanoparticles and photoanode layers were analyzed using FE-SEM and XRD techniques, while UV–Visible spectroscopy was used to evaluate the optical properties of the dyes. Electrical performance, assessed through current–voltage (I–V) measurements, revealed efficiencies of 3.32% for DSSC1 and 3.49% for DSSC2. These results highlight that using Sargassum algae extract in the green synthesis of ZnO nanoparticles offers a sustainable, cost-effective, and environmentally friendly approach for the production of efficient DSSCs.
{"title":"Eco-friendly dye-sensitized solar cells: Green synthesis of ZnO nanoparticles using Sargassum algae and performance enhancement through optimized dye combinations","authors":"Vahdat Rafee , Alireza Razaghizadeh , Roohollah Nakhaei , Raana Hosini","doi":"10.1016/j.mseb.2025.118164","DOIUrl":"10.1016/j.mseb.2025.118164","url":null,"abstract":"<div><div>This study investigates the fabrication and characterization of dye-sensitized solar cells (DSSCs) utilizing zinc oxide (ZnO) nanoparticles synthesized via green and sol–gel methods. Two types of cells, DSSC1 and DSSC2, were prepared using ZnO synthesized through the green synthesis method with Sargassum algae extract and the sol–gel method, respectively. For sensitization, a combination of dyes extracted from Beetroot, Coleus Blumei leaf, and the synthetic dye N719 was employed, as this combination demonstrated a broader absorption range and a reduced energy gap. The structural and morphological properties of the nanoparticles and photoanode layers were analyzed using FE-SEM and XRD techniques, while UV–Visible spectroscopy was used to evaluate the optical properties of the dyes. Electrical performance, assessed through current–voltage (I–V) measurements, revealed efficiencies of 3.32% for DSSC1 and 3.49% for DSSC2. These results highlight that using Sargassum algae extract in the green synthesis of ZnO nanoparticles offers a sustainable, cost-effective, and environmentally friendly approach for the production of efficient DSSCs.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"317 ","pages":"Article 118164"},"PeriodicalIF":3.9,"publicationDate":"2025-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143508744","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The effects of transition metals on electronic, optical, and various physical properties of ferromagnetic LaβO3 (β = Cr, Mn, Fe) have been investigated by first-principles calculations. The stability of the cubic phase of LaβO3 is discussed by stability criteria. The electronic properties reveal the magnetic semiconductor, half-metallic, and metallic nature of the LaCrO3, LaMnO3, and LaFeO3, respectively. The microscopic origin of the change in electronic properties of LaβO3 is also explained. Both hole and electron-type Fermi sheets with skipping carriers in LaMnO3 and LaFeO3 are seen. The anisotropy and mechanical characteristics including brittle-ductile transition of LaβO3 are examined based on various physical properties. The physical origin of bonding and magnetic properties of LaβO3 is explained. The electronic properties, conductivity, and absorption spectra suggest that LaCrO3 can be a potential candidate for photovoltaic devices, whereas LaMnO3 be suited for spintronic applications due to its half-metallic nature with spin-polarization.
{"title":"Transition metal induced magnetic semiconductor-half metallic-metallic transformation of ferromagnetic LaβO3 (β = Cr, Mn, Fe): A DFT insights","authors":"Md. Shovon Hossain , Md. Abid Hasan , Jaker Hossain , Md. Mijanur Rahaman","doi":"10.1016/j.mseb.2025.118161","DOIUrl":"10.1016/j.mseb.2025.118161","url":null,"abstract":"<div><div>The effects of transition metals on electronic, optical, and various physical properties of ferromagnetic La<em>β</em>O<sub>3</sub> (<em>β</em> = Cr, Mn, Fe) have been investigated by first-principles calculations. The stability of the cubic phase of La<em>β</em>O<sub>3</sub> is discussed by stability criteria. The electronic properties reveal the magnetic semiconductor, half-metallic, and metallic nature of the LaCrO<sub>3</sub>, LaMnO<sub>3</sub>, and LaFeO<sub>3</sub>, respectively. The microscopic origin of the change in electronic properties of La<em>β</em>O<sub>3</sub> is also explained. Both hole and electron-type Fermi sheets with skipping carriers in LaMnO<sub>3</sub> and LaFeO<sub>3</sub> are seen. The anisotropy and mechanical characteristics including brittle-ductile transition of La<em>β</em>O<sub>3</sub> are examined based on various physical properties. The physical origin of bonding and magnetic properties of La<em>β</em>O<sub>3</sub> is explained. The electronic properties, conductivity, and absorption spectra suggest that LaCrO<sub>3</sub> can be a potential candidate for photovoltaic devices, whereas LaMnO<sub>3</sub> be suited for spintronic applications due to its half-metallic nature with spin-polarization.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"317 ","pages":"Article 118161"},"PeriodicalIF":3.9,"publicationDate":"2025-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143508634","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
We successfully synthesized pure and Nd3+/Gd3+ co-doped BiFeO3 nanoparticles (NPs) via the sol–gel route. X-ray diffraction (XRD) and Raman spectroscopy studies indicates that co-doping at the Bi3+ sites triggered a structural phase transition from rhombohedral (R3c) to triclinic (P1). Also resulted in a decrease in particle size from 41 nm to 33 nm. XPS analysis confirmed successful Nd3+/Gd3+ co-doping in BiFeO3 NPs and reveals the presence of Fe2+ ions. The optical band gap of doped NPs decreased significantly from 2.10 to 1.94 eV. Magnetization measurements revealed a significant enhancement in magnetization values under an applied field of 50 kOe, reaching 1.70 emu/g, a 300 % increase compared to pure BiFeO3 due to the suppression of the spiral spin structure, suggests potential application for spintronics. Nd3+/Gd3+ co-doped BiFeO3 NPs showed remarkable photocatalytic activity, degrading 99 % of methylene blue dye under sunlight irradiation in just 90 min as compared to BiFeO3 NPs.
{"title":"R3c to P1 phase transition in Nd3+/Gd3+ co-doped BiFeO3 nanoparticles: Enhanced magnetic and photocatalytic properties","authors":"Sandeep Kumar Chauhan , Amit Kumar , Narendra Kumar Verma , Paramananda Jena , Bani Mahanti , Sandeep Kumar Singh Patel","doi":"10.1016/j.mseb.2025.118170","DOIUrl":"10.1016/j.mseb.2025.118170","url":null,"abstract":"<div><div>We successfully synthesized pure and Nd<sup>3+</sup>/Gd<sup>3+</sup> co-doped BiFeO<sub>3</sub> nanoparticles (NPs) via the sol–gel route. X-ray diffraction (XRD) and Raman spectroscopy studies indicates that co-doping at the Bi<sup>3+</sup> sites triggered a structural phase transition from rhombohedral (<em>R3c</em>) to triclinic (<em>P1</em>). Also resulted in a decrease in particle size from 41 nm to 33 nm. XPS analysis confirmed successful Nd<sup>3+</sup>/Gd<sup>3+</sup> co-doping in BiFeO<sub>3</sub> NPs and reveals the presence of Fe<sup>2+</sup> ions. The optical band gap of doped NPs decreased significantly from 2.10 to 1.94 eV. Magnetization measurements revealed a significant enhancement in magnetization values under an applied field of 50 kOe, reaching 1.70 emu/g, a 300 % increase compared to pure BiFeO<sub>3</sub> due to the suppression of the spiral spin structure, suggests potential application for spintronics. Nd<sup>3</sup><sup>+</sup>/Gd<sup>3+</sup> co-doped BiFeO<sub>3</sub> NPs showed remarkable photocatalytic activity, degrading 99 % of methylene blue dye under sunlight irradiation in just 90 min as compared to BiFeO<sub>3</sub> NPs.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"317 ","pages":"Article 118170"},"PeriodicalIF":3.9,"publicationDate":"2025-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143511971","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-27DOI: 10.1016/j.mseb.2025.118143
Longlong Chen, Kaiqi Hu, Bingbing Chen
A temperature–pressure–electrochemical coupling model is developed using finite element simulations to analyze the distribution of diffusion stress in anode particles with different structures and sizes under low-temperature conditions, with NaVPO4F–HC sodium-ion batteries used as a case study. Our calculations show that optimizing the structural design and size of anode particles can considerably lower von Mises stress at low temperatures. Of the three structures analyzed in this study, the yolk structure proved to be the most effective. This structure provides sufficient space for electrode particle expansion, thereby effectively reducing diffusion stress. Additionally, analysis of von Mises stress distribution in the yolk–shell structure across various low temperatures, revealed that the properties of the yolk structure remained largely stable at low temperatures. This research provides an effective method for determining optimal anode particle structures and sizes in sodium-ion batteries at low temperatures, supporting the development of sodium batteries with improved mechanical properties.
{"title":"Effect of anode structural designs on diffusion stress distribution in sodium-ion batteries","authors":"Longlong Chen, Kaiqi Hu, Bingbing Chen","doi":"10.1016/j.mseb.2025.118143","DOIUrl":"10.1016/j.mseb.2025.118143","url":null,"abstract":"<div><div>A temperature–pressure–electrochemical coupling model is developed using finite element simulations to analyze the distribution of diffusion stress in anode particles with different structures and sizes under low-temperature conditions, with NaVPO<sub>4</sub>F–HC sodium-ion batteries used as a case study. Our calculations show that optimizing the structural design and size of anode particles can considerably lower von Mises stress at low temperatures. Of the three structures analyzed in this study, the yolk structure proved to be the most effective. This structure provides sufficient space for electrode particle expansion, thereby effectively reducing diffusion stress. Additionally, analysis of von Mises stress distribution in the yolk–shell structure across various low temperatures, revealed that the properties of the yolk structure remained largely stable at low temperatures. This research provides an effective method for determining optimal anode particle structures and sizes in sodium-ion batteries at low temperatures, supporting the development of sodium batteries with improved mechanical properties.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"317 ","pages":"Article 118143"},"PeriodicalIF":3.9,"publicationDate":"2025-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143508746","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-27DOI: 10.1016/j.mseb.2025.118171
Shehab A. Mansour , Mohamed A. Elfeshawy , Ragab A. Elsad
Electrochemical polymerization effectively deposits polypyrrole (PPy) onto activated carbon polyester felt fabric (ACPFF) to create a novel flexible supercapacitor electrode. TiO2 nanoparticles were used in the electrochemical polymerization process to improve the supercapacitor performance of the electrode. Electrochemical experiments revealed that adding TiO2 improved the electrochemical performance of ACPFF-PPy. The cyclic voltammetry studies revealed a considerable increase in specific capacitance at various scan rates and increased from 53.5F/g to 121F/g for ACPFF-PPy and ACPFF-PPy-TiO2, respectively, at a scan rate of 5 mV/s. The capacitance obtained from galvanostatic charge–discharge measurements increased by 353 % at a current density of 1.5 A/g due to TiO2 addition. The examined electrodes demonstrated good long-term cycling stability, with retentions of 81 % for ACPFF-PPy and 85 % for ACPFF-PPy-TiO2 after 2400 cycles.
{"title":"Enhancing flexible supercapacitor performance of an electrochemically polymerized polypyrrole/polyester felt fabric by incorporation of TiO2 nanoparticles","authors":"Shehab A. Mansour , Mohamed A. Elfeshawy , Ragab A. Elsad","doi":"10.1016/j.mseb.2025.118171","DOIUrl":"10.1016/j.mseb.2025.118171","url":null,"abstract":"<div><div>Electrochemical polymerization effectively deposits polypyrrole (PPy) onto activated carbon polyester felt fabric (ACPFF) to create a novel flexible supercapacitor electrode. TiO<sub>2</sub> nanoparticles were used in the electrochemical polymerization process to improve the supercapacitor performance of the electrode. Electrochemical experiments revealed that adding TiO<sub>2</sub> improved the electrochemical performance of ACPFF-PPy. The cyclic voltammetry studies revealed a considerable increase in specific capacitance at various scan rates and increased from 53.5F/g to 121F/g for ACPFF-PPy and ACPFF-PPy-TiO<sub>2</sub>, respectively, at a scan rate of 5 mV/s.<!--> <!-->The capacitance obtained from galvanostatic charge–discharge measurements increased by 353 % at a current density of 1.5 A/g due to TiO<sub>2</sub> addition. The examined electrodes demonstrated good long-term cycling stability, with retentions of 81 % for ACPFF-PPy and 85 % for ACPFF-PPy-TiO<sub>2</sub> after 2400 cycles.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"317 ","pages":"Article 118171"},"PeriodicalIF":3.9,"publicationDate":"2025-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143511968","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-27DOI: 10.1016/j.mseb.2025.118160
Mahmoud A.S. Sakr , Ghada M Abdelrazek , Hazem Abdelsalam , Omar H. Abd-Elkader , Vasil A. Saroka , Qinfang Zhang
This study investigates the structural, electronic, optical, and gas adsorption properties of transition metal (Cu, Ni, Fe) and alkali metal (Li, Mg) doped anthracene nanotubes (An-NT).Structural optimizations reveal significant changes in bond lengths and angles due to metal doping, with Fe-doped A6-NT showing the most stability (binding energy: 7.63 eV). Electronic analysis indicates that Cu and Li doping reduce the energy gap (Eg), enhancing conductivity in A6-NT (Eg = 0.513 eV) and A7-NT (Eg = 0.601 eV). Conversely, Fe, Ni, and Mg doping lead to wider energy gaps, indicating reduced conductivity. Optical properties reveal significant variations in the absorption spectra, correlating with the density of states (DOS) that shift upon doping, suggesting potential tunability for optoelectronic applications. Gas adsorption studies show enhanced interaction for CH4 and CO2, with Fe-doped A6-NT and A7-NT exhibiting the highest adsorption energies. This positions them as promising candidates for gas sensing and storage applications, showcasing the potential of metal-doped anthracene nanotubes in electronic devices and gas capture technologies.
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