Pub Date : 2026-01-22DOI: 10.1016/j.nxmate.2026.101627
Mohammad Al - Yusar Mubeen, Mohammad Salman Haque, Istiak Ahmed Ovi, MD Abir Hossain, Abdullah All Sayeed, Ruhana Binte Karim
This study aims to investigate the influence of fiber content and sand fillers on the mechanical and physical performance of jute fiber composites. With the increase of fiber percentage, improvements in tensile & flexural strength, impact energy and hardness have been observed. Furthermore, the incorporation of sand fillers led to further enhancement of these properties by limiting crack propagation and reducing internal voids. The composite with 40 % jute fiber with sand fillers exhibited the highest tensile strength (27.1 MPa), flexural strength (47.52 MPa), impact energy (3.33 J) and hardness (76.33). On the other hand, the 20 % jute fiber composite without fillers showed the lowest values. Water absorption and thickness swelling increased with higher fiber percentage but were greatly reduced by the presence of sand fillers. The 20 % fiber composite with fillers absorbed the least amount of water in both distilled and saline environments. Overall, the findings indicate that sand-filled jute fiber composites offer enhanced structural performance and exhibit properties comparable to some hybrid composites, which enables them to be used as automotive interior components, building panels, furniture and protective gear like helmets & pads.
{"title":"Effect of sand particle filler materials on the improvement of mechanical properties of jute fiber composite","authors":"Mohammad Al - Yusar Mubeen, Mohammad Salman Haque, Istiak Ahmed Ovi, MD Abir Hossain, Abdullah All Sayeed, Ruhana Binte Karim","doi":"10.1016/j.nxmate.2026.101627","DOIUrl":"10.1016/j.nxmate.2026.101627","url":null,"abstract":"<div><div>This study aims to investigate the influence of fiber content and sand fillers on the mechanical and physical performance of jute fiber composites. With the increase of fiber percentage, improvements in tensile & flexural strength, impact energy and hardness have been observed. Furthermore, the incorporation of sand fillers led to further enhancement of these properties by limiting crack propagation and reducing internal voids. The composite with 40 % jute fiber with sand fillers exhibited the highest tensile strength (27.1 MPa), flexural strength (47.52 MPa), impact energy (3.33 J) and hardness (76.33). On the other hand, the 20 % jute fiber composite without fillers showed the lowest values. Water absorption and thickness swelling increased with higher fiber percentage but were greatly reduced by the presence of sand fillers. The 20 % fiber composite with fillers absorbed the least amount of water in both distilled and saline environments. Overall, the findings indicate that sand-filled jute fiber composites offer enhanced structural performance and exhibit properties comparable to some hybrid composites, which enables them to be used as automotive interior components, building panels, furniture and protective gear like helmets & pads.</div></div>","PeriodicalId":100958,"journal":{"name":"Next Materials","volume":"11 ","pages":"Article 101627"},"PeriodicalIF":0.0,"publicationDate":"2026-01-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146026223","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Recycled aluminum-silicon alloys offer environmental advantages by reducing raw materials consumption and carbon emissions. However, heat treatment response and corresponding mechanical behavior remain insufficiently characterized, limiting their applicability. This study investigates two secondary AlSi7Mg0.3 alloys, containing 76 % and 97 % recycled aluminum, focusing on the influence of increased iron content on aging and mechanical properties. A primary alloy was used as a benchmark. Specimens were produced by gravity die-casting and subjected to T6 heat treatment, involving solutionizing at 535°C for 4.5 h, water quenching, and artificial aging at temperatures from 160°C to 190°C for durations up to 184 h. Aging curves revealed that secondary alloys responded similarly to primary alloy, achieving higher hardness values. Four aging conditions were selected for tensile characterization. Aging condition of 160°C for 4.5 h was identified as optimal, yielding a strength-ductility balance in peak-aged specimens (YS up to 268 MPa, UTS up to 310 MPa, and elongation no less than 4.3 %). Minor differences were observed between primary and secondary alloys, with a clear trade-off: increased Fe content improved strength but reduced ductility. Mechanical behavior was interpreted through microstructural characterization, defect analysis, and fractographic examination, all of which confirming the suitability of recycled alloys for high-performance applications.
{"title":"Recycled AlSi7Mg0.3 alloys with different iron content: Heat treatment and tensile properties","authors":"Cristian Cascioli, Riccardo Arcaleni, Alessandro Morri, Lorella Ceschini","doi":"10.1016/j.nxmate.2026.101636","DOIUrl":"10.1016/j.nxmate.2026.101636","url":null,"abstract":"<div><div>Recycled aluminum-silicon alloys offer environmental advantages by reducing raw materials consumption and carbon emissions. However, heat treatment response and corresponding mechanical behavior remain insufficiently characterized, limiting their applicability. This study investigates two secondary AlSi7Mg0.3 alloys, containing 76 % and 97 % recycled aluminum, focusing on the influence of increased iron content on aging and mechanical properties. A primary alloy was used as a benchmark. Specimens were produced by gravity die-casting and subjected to T6 heat treatment, involving solutionizing at 535°C for 4.5 h, water quenching, and artificial aging at temperatures from 160°C to 190°C for durations up to 184 h. Aging curves revealed that secondary alloys responded similarly to primary alloy, achieving higher hardness values. Four aging conditions were selected for tensile characterization. Aging condition of 160°C for 4.5 h was identified as optimal, yielding a strength-ductility balance in peak-aged specimens (YS up to 268 MPa, UTS up to 310 MPa, and elongation no less than 4.3 %). Minor differences were observed between primary and secondary alloys, with a clear trade-off: increased Fe content improved strength but reduced ductility. Mechanical behavior was interpreted through microstructural characterization, defect analysis, and fractographic examination, all of which confirming the suitability of recycled alloys for high-performance applications.</div></div>","PeriodicalId":100958,"journal":{"name":"Next Materials","volume":"11 ","pages":"Article 101636"},"PeriodicalIF":0.0,"publicationDate":"2026-01-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146026216","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-22DOI: 10.1016/j.nxmate.2026.101623
Richard Nkhoma , Vincent Mwale , Tiyamike Ngonda , Charles Siyasiya
This study investigates the hot deformation behaviour of Ti-stabilized AISI 321 austenitic stainless steel and develops a hybrid constitutive modelling framework that integrates machine learning with classical Arrhenius analysis. Forty hot (40) compression tests were conducted over temperatures of 800–1200 °C and strain rates from 0.001 to 5 s⁻¹ to characterise the flow response and underlying dynamic restoration mechanisms. The alloy exhibited a transition from work-hardening dominated behaviour at lower temperatures and higher strain rates to dynamic recrystallisation-controlled softening under high-temperature, low strain-rate conditions. A Random Forest regression model was trained using strain, strain rate, and temperature as input features to predict flow stress. The model accurately reproduced full stress–strain curves, achieving high predictive performance and capturing nonlinear deformation behaviour without prescribing analytical functional forms. The ML-predicted stress data were subsequently used to refine Arrhenius-type constitutive fitting, yielding more consistent activation energy and stress exponent values by mitigating experimental noise and localized microstructural variability. The resulting Power dissipation efficiency and flow instability maps identified a stable hot-working domain of 1000–1150 °C and 0.001–0.1 s⁻¹ , corresponding to efficient dynamic recrystallization and enhanced workability, while instability occurred at T < 900 °C and > 1 s⁻¹ . The hybrid modelling approach shows improved predictive capability and interpretability compared to either classical or purely data-driven models alone, providing a robust framework for process design and microstructure control in Ti-stabilized austenitic stainless steels.
{"title":"Machine learning-enhanced constitutive modeling and hot deformation behaviour of Ti-stabilized AISI 321 austenitic stainless steel","authors":"Richard Nkhoma , Vincent Mwale , Tiyamike Ngonda , Charles Siyasiya","doi":"10.1016/j.nxmate.2026.101623","DOIUrl":"10.1016/j.nxmate.2026.101623","url":null,"abstract":"<div><div>This study investigates the hot deformation behaviour of Ti-stabilized AISI 321 austenitic stainless steel and develops a hybrid constitutive modelling framework that integrates machine learning with classical Arrhenius analysis. Forty hot (40) compression tests were conducted over temperatures of 800–1200 °C and strain rates from 0.001 to 5 s⁻¹ to characterise the flow response and underlying dynamic restoration mechanisms. The alloy exhibited a transition from work-hardening dominated behaviour at lower temperatures and higher strain rates to dynamic recrystallisation-controlled softening under high-temperature, low strain-rate conditions. A Random Forest regression model was trained using strain, strain rate, and temperature as input features to predict flow stress. The model accurately reproduced full stress–strain curves, achieving high predictive performance and capturing nonlinear deformation behaviour without prescribing analytical functional forms. The ML-predicted stress data were subsequently used to refine Arrhenius-type constitutive fitting, yielding more consistent activation energy and stress exponent values by mitigating experimental noise and localized microstructural variability. The resulting Power dissipation efficiency and flow instability maps identified a stable hot-working domain of 1000–1150 °C and 0.001–0.1 s⁻¹ , corresponding to efficient dynamic recrystallization and enhanced workability, while instability occurred at T < 900 °C and <span><math><mover><mrow><mi>ε</mi></mrow><mo>̇</mo></mover></math></span> > 1 s⁻¹ . The hybrid modelling approach shows improved predictive capability and interpretability compared to either classical or purely data-driven models alone, providing a robust framework for process design and microstructure control in Ti-stabilized austenitic stainless steels.</div></div>","PeriodicalId":100958,"journal":{"name":"Next Materials","volume":"11 ","pages":"Article 101623"},"PeriodicalIF":0.0,"publicationDate":"2026-01-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146026218","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-22DOI: 10.1016/j.nxmate.2026.101618
Dinny Harnany , Jamasri Jamasri , Deyta Eavan Sukamta , Abdjad Aiman Sabilla , Dafaa Saputra , Ho Cheng How , Muhammad Akhsin Muflikhun
Digital Light Processing (DLP) offers high resolution and expedited production in additive manufacturing; nevertheless, the fragility and dimensional inaccuracy of photopolymer resins persist in posing significant constraints. This study investigates the impact of incorporating chitosan (0–10 wt%) into a blended photopolymer system composed of standard resin (epoxy-diacrylate based) and flexible resin (methacrylate-based). Mechanical characterization was conducted using tensile, flexural, impact and hardness testing, supplemented by Fourier-transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM) and assessment of dimensional shrinkage. The results of this study demonstrated uniform enhancements in tensile strength, flexural strength, and hardness as the content of chitosan increased. In contrast, impact energy specific exhibited a decline at low concentrations (2–4 wt%), followed by a recovery phase at 6–8 wt%, and a substantial surge at 10 wt%, reaching approximately two times the value of the pure blended resin. The SEM and FTIR investigations validated the interfacial interactions and dispersion processes aligned with these mechanical patterns. Dimensional assessment revealed contraction along the X and Y axes; however, an unforeseen expansion transpired in the Z-axis, which was attributed to overcuring. The findings indicate that the chitosan enhances mechanical characteristics and causes anisotropic dimensional responses in DLP printing. These insights offer essential direction for enhancing filler content and processing conditions to produce more robust and dependable photopolymer composites for additive manufacturing applications.
{"title":"Chitosan-reinforced blended photopolymers for DLP: Mechanical enhancement and anisotropic shrinkage behavior","authors":"Dinny Harnany , Jamasri Jamasri , Deyta Eavan Sukamta , Abdjad Aiman Sabilla , Dafaa Saputra , Ho Cheng How , Muhammad Akhsin Muflikhun","doi":"10.1016/j.nxmate.2026.101618","DOIUrl":"10.1016/j.nxmate.2026.101618","url":null,"abstract":"<div><div>Digital Light Processing (DLP) offers high resolution and expedited production in additive manufacturing; nevertheless, the fragility and dimensional inaccuracy of photopolymer resins persist in posing significant constraints. This study investigates the impact of incorporating chitosan (0–10 wt%) into a blended photopolymer system composed of standard resin (epoxy-diacrylate based) and flexible resin (methacrylate-based). Mechanical characterization was conducted using tensile, flexural, impact and hardness testing, supplemented by Fourier-transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM) and assessment of dimensional shrinkage. The results of this study demonstrated uniform enhancements in tensile strength, flexural strength, and hardness as the content of chitosan increased. In contrast, impact energy specific exhibited a decline at low concentrations (2–4 wt%), followed by a recovery phase at 6–8 wt%, and a substantial surge at 10 wt%, reaching approximately two times the value of the pure blended resin. The SEM and FTIR investigations validated the interfacial interactions and dispersion processes aligned with these mechanical patterns. Dimensional assessment revealed contraction along the X and Y axes; however, an unforeseen expansion transpired in the Z-axis, which was attributed to overcuring. The findings indicate that the chitosan enhances mechanical characteristics and causes anisotropic dimensional responses in DLP printing. These insights offer essential direction for enhancing filler content and processing conditions to produce more robust and dependable photopolymer composites for additive manufacturing applications.</div></div>","PeriodicalId":100958,"journal":{"name":"Next Materials","volume":"11 ","pages":"Article 101618"},"PeriodicalIF":0.0,"publicationDate":"2026-01-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146026219","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-22DOI: 10.1016/j.nxmate.2026.101619
Hicham Kacimi-Naciri , Meriem Ben Zennou , Assia Mabrouk , Amine El Azizi , Mohamed Loutou , Mohammed Mansori , Rachid Amrousse , Nadia Faska , Ahmed Bachar
We synthesized Li3xLa2/3−xTiO3 (LLTO, x = 0.125) via solid-state sintering, yielding a structurally stable orthorhombic perovskite with high environmental compatibility. The resulting material was characterized experimentally through X-ray diffraction (XRD), dielectric measurements (permittivity and loss), complex impedance analysis, and electrical conductivity testing. In parallel, first-principles computations using the BoltzTraP program and Density Functional Theory (DFT) were performed to determine the structural, electronic, and thermoelectric properties. Experimental results reveal a very high dielectric constant at low frequencies and high temperatures, with moderate dielectric loss behavior typical of ion-conducting perovskites. Nyquist plots demonstrate a significant decrease in impedance with increasing temperature, indicating enhanced mobility of Li+ ions. Electrical conductivity increases with temperature, exceeding 10−2 S/m at 800 °C, and the ionic conduction activation energy is estimated to be ≈ 1.45 eV. Complementarily, DFT confirms structural stability and a 1.65 eV semiconducting band gap. BoltzTraP simulations highlight outstanding thermoelectric performance, with a Seebeck coefficient up to 4.5 µV/K at 500 K and ZT figure of merit approaching 1, increasing steadily with temperature—ideal for thermal-to-electric conversion. This work emphasizes ionic conductivity's crucial role in solid-state electrolytes: it directly impacts Li+ transport efficiency, thermal stability, and solid-state battery technologies' overall performance. Thus, LLTO's synergy of high ionic conductivity, mechanical/thermal stability, enhanced dielectric properties, and commendable thermoelectric positions it as a versatile material for next-generation solid-state Li-ion batteries and thermoelectric devices, as supported by recent research.
{"title":"Experimental and DFT study of the structural, electronic, and thermoelectrical properties of Li3xLa2/3-xTiO3 (x = 0.125) ceramic leads free for battery applications","authors":"Hicham Kacimi-Naciri , Meriem Ben Zennou , Assia Mabrouk , Amine El Azizi , Mohamed Loutou , Mohammed Mansori , Rachid Amrousse , Nadia Faska , Ahmed Bachar","doi":"10.1016/j.nxmate.2026.101619","DOIUrl":"10.1016/j.nxmate.2026.101619","url":null,"abstract":"<div><div>We synthesized Li<sub>3x</sub>La<sub>2/3−x</sub>TiO<sub>3</sub> (LLTO, x = 0.125) via solid-state sintering, yielding a structurally stable orthorhombic perovskite with high environmental compatibility. The resulting material was characterized experimentally through X-ray diffraction (XRD), dielectric measurements (permittivity and loss), complex impedance analysis, and electrical conductivity testing. In parallel, first-principles computations using the BoltzTraP program and Density Functional Theory (DFT) were performed to determine the structural, electronic, and thermoelectric properties. Experimental results reveal a very high dielectric constant at low frequencies and high temperatures, with moderate dielectric loss behavior typical of ion-conducting perovskites. Nyquist plots demonstrate a significant decrease in impedance with increasing temperature, indicating enhanced mobility of Li<sup>+</sup> ions. Electrical conductivity increases with temperature, exceeding 10<sup>−2</sup> S/m at 800 °C, and the ionic conduction activation energy is estimated to be ≈ 1.45 eV. Complementarily, DFT confirms structural stability and a 1.65 eV semiconducting band gap. BoltzTraP simulations highlight outstanding thermoelectric performance, with a Seebeck coefficient up to 4.5 µV/K at 500 K and ZT figure of merit approaching 1, increasing steadily with temperature—ideal for thermal-to-electric conversion. This work emphasizes ionic conductivity's crucial role in solid-state electrolytes: it directly impacts Li<sup>+</sup> transport efficiency, thermal stability, and solid-state battery technologies' overall performance. Thus, LLTO's synergy of high ionic conductivity, mechanical/thermal stability, enhanced dielectric properties, and commendable thermoelectric positions it as a versatile material for next-generation solid-state Li-ion batteries and thermoelectric devices, as supported by recent research.</div></div>","PeriodicalId":100958,"journal":{"name":"Next Materials","volume":"11 ","pages":"Article 101619"},"PeriodicalIF":0.0,"publicationDate":"2026-01-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146026213","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-22DOI: 10.1016/j.nxmate.2026.101632
Wumani Victor Zhiya , Kasim Uthman Isah , Isah Kimpa Mohammed , Sharifat Olalonpe Ibrahim , Hendrik C. Swart , Donald Dehiin Hile
We investigate the influence of Zinc (Zn) proportion on the structural, morphological and optical properties of Zinc doped Lead iodide (Zn–PbI2). The doped precursors were synthesed by adding varying amount of Zinc acetate to Lead iodide from 2 % to 6 %. The X-ray diffraction analysis shows that the peaks positions slightly shifted towards high 2theta for Zn–PbI2. The film surfaces were improved with Zn incorporation and the thickness slight increases from 472.440 nm for PbI2–474.445 nm for 4 % Zn–PbI2. A noticeable decrease in the ratio of Pb–Zn from 2.7:1 for PbI2 to 2.2:1 for the 4 % doped sample was observed. The lowest value (22.494 nm) of the root mean square roughness was observed in the 4 % doped sample. It was observed that the doped samples exhibit a blue shift in the major peaks of the photoluminescence intensity from 524 nm for PbI2 to 519 nm. The energy gap was observed to decrease from 2.63 eV for 0 % Zn–PbI2–2.42 eV 4 % Zn–PbI2 sample. The absorbance, reflectance, extinction coefficient and imaginary part of dielectric constant were found to have their peak intensities when 4 % Zn was added to PbI2.While transmittance, refractive index and real part of dielectric constant were found to have their least intensities when 4 % Zn was added. The 4 % doped sample was observed to be the most suitable material for optoelectronic and photovoltaic applications due to its outstanding properties.
{"title":"Influence of zinc concentration on the structural, morphological and optical properties of zinc doped Lead iodide for optoelectronic and photovoltaic applications","authors":"Wumani Victor Zhiya , Kasim Uthman Isah , Isah Kimpa Mohammed , Sharifat Olalonpe Ibrahim , Hendrik C. Swart , Donald Dehiin Hile","doi":"10.1016/j.nxmate.2026.101632","DOIUrl":"10.1016/j.nxmate.2026.101632","url":null,"abstract":"<div><div>We investigate the influence of Zinc (Zn) proportion on the structural, morphological and optical properties of Zinc doped Lead iodide (Zn–PbI<sub>2</sub>). The doped precursors were synthesed by adding varying amount of Zinc acetate to Lead iodide from 2 % to 6 %. The X-ray diffraction analysis shows that the peaks positions slightly shifted towards high 2theta for Zn–PbI<sub>2</sub>. The film surfaces were improved with Zn incorporation and the thickness slight increases from 472.440 nm for PbI<sub>2</sub>–474.445 nm for 4 % Zn–PbI<sub>2</sub>. A noticeable decrease in the ratio of Pb–Zn from 2.7:1 for PbI<sub>2</sub> to 2.2:1 for the 4 % doped sample was observed. The lowest value (22.494 nm) of the root mean square roughness was observed in the 4 % doped sample. It was observed that the doped samples exhibit a blue shift in the major peaks of the photoluminescence intensity from 524 nm for PbI<sub>2</sub> to 519 nm. The energy gap was observed to decrease from 2.63 eV for 0 % Zn–PbI<sub>2</sub>–2.42 eV 4 % Zn–PbI<sub>2</sub> sample. The absorbance, reflectance, extinction coefficient and imaginary part of dielectric constant were found to have their peak intensities when 4 % Zn was added to PbI<sub>2</sub>.While transmittance, refractive index and real part of dielectric constant were found to have their least intensities when 4 % Zn was added. The 4 % doped sample was observed to be the most suitable material for optoelectronic and photovoltaic applications due to its outstanding properties.</div></div>","PeriodicalId":100958,"journal":{"name":"Next Materials","volume":"11 ","pages":"Article 101632"},"PeriodicalIF":0.0,"publicationDate":"2026-01-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146026212","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-22DOI: 10.1016/j.nxmate.2026.101613
Faiza Baghida, Mourad Boughrara, Mohamed Kerouad
Thermoelectric materials offer a direct pathway for mitigating the global energy crisis by converting waste heat into usable electricity; however, their efficiency must be improved for largescale applications. To this end, we evaluate the high-potential material β-Cu2Se through an integrated multiscale computational approach combining first-principles DFT+U calculations and molecular dynamics (MD) simulations. Our results reveal that β-Cu2Se exhibits semiconducting behavior with a direct band gap of approximately 1.3 eV. The lattice thermal conductivity, κl, calculated via non-equilibrium molecular dynamics, decreases from 0.905 Wm−1 K−1 at 300 K to 0.410 Wm−1 K−1 at 800 K due to the superionic transition and enhanced phonon scattering. Over the temperature range of 300–800 K, the thermoelectric figure of merit, ZT, increases from 0.184 to 0.747, with peak performance at elevated temperatures driven by a high Seebeck coefficient and suppressed thermal conductivity. This study provides the first integrated DFT+U and MD assessment of both electronic and lattice thermal transport in β-Cu2Se, offering a comprehensive evaluation of ZT that bridges the gap between electronic structure calculations and lattice dynamics simulations. Our findings demonstrate that β-Cu2Se possesses favorable thermoelectric performance, making it a strong candidate for mid- to high-temperature energy conversion applications.
{"title":"A multiscale computational approach to the thermoelectric of β-Cu2Se: Combining DFT+U and molecular dynamics","authors":"Faiza Baghida, Mourad Boughrara, Mohamed Kerouad","doi":"10.1016/j.nxmate.2026.101613","DOIUrl":"10.1016/j.nxmate.2026.101613","url":null,"abstract":"<div><div>Thermoelectric materials offer a direct pathway for mitigating the global energy crisis by converting waste heat into usable electricity; however, their efficiency must be improved for largescale applications. To this end, we evaluate the high-potential material <em>β</em>-Cu<sub>2</sub>Se through an integrated multiscale computational approach combining first-principles DFT+<em>U</em> calculations and molecular dynamics (MD) simulations. Our results reveal that <em>β</em>-Cu<sub>2</sub>Se exhibits semiconducting behavior with a direct band gap of approximately 1.3 eV. The lattice thermal conductivity, <em>κ</em><sub><em>l</em></sub>, calculated via non-equilibrium molecular dynamics, decreases from 0.905 Wm<sup>−1</sup> K<sup>−1</sup> at 300 K to 0.410 Wm<sup>−1</sup> K<sup>−1</sup> at 800 K due to the superionic transition and enhanced phonon scattering. Over the temperature range of 300–800 K, the thermoelectric figure of merit, <em>ZT</em>, increases from 0.184 to 0.747, with peak performance at elevated temperatures driven by a high Seebeck coefficient and suppressed thermal conductivity. This study provides the first integrated DFT+<em>U</em> and MD assessment of both electronic and lattice thermal transport in <em>β</em>-Cu<sub>2</sub>Se, offering a comprehensive evaluation of <em>ZT</em> that bridges the gap between electronic structure calculations and lattice dynamics simulations. Our findings demonstrate that <em>β</em>-Cu<sub>2</sub>Se possesses favorable thermoelectric performance, making it a strong candidate for mid- to high-temperature energy conversion applications.</div></div>","PeriodicalId":100958,"journal":{"name":"Next Materials","volume":"11 ","pages":"Article 101613"},"PeriodicalIF":0.0,"publicationDate":"2026-01-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146026211","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-22DOI: 10.1016/j.nxmate.2026.101626
A. Sheik Farid, Revathy Jayaseelan, Gajalakshmi Pandulu
Resource conservation in construction materials remains a critical challenge, with the valorisation of industrial by-products and agricultural residues offering a sustainable waste-to-resource pathway. In this study, aerated geopolymer composites synthesised from ground granulated blast furnace slag (GGBS) and rice husk ash (RHA) provide a low-carbon, non-autoclaved alternative to Portland cement, combining lightweight features with enhanced durability. Precursors combined with other constituent materials were mixed with aluminum powder as an aerating agent and activated using Na₂SiO₃/NaOH solutions of varying alkalinity (6–10 M). The mixture was then cured under ambient conditions, avoiding energy-intensive autoclaving. Results demonstrate that alkali concentration critically governs gel chemistry, pore refinement, and durability indices. The optimum mix (8 M) achieved balanced performance, with a compressive strength of 17.4 MPa, reduced density, refined porosity, low water absorption, and superior resistance against acid, sulphate, and seawater exposure. It also exhibited a thermal conductivity of 0.483 W/m.K, confirming the synergy of mechanical strength and thermal insulation. Microstructural and thermal analyses validated the formation of a dense C–A–S–H/N–A–S–H network with high thermal stability. Cost–carbon benchmarking further revealed substantial reductions in embodied CO₂ emissions (up to 80 %) and production costs (up to 50 %) compared to OPC, establishing ambient-cured aerated geopolymer composite mortars as a scalable and eco-efficient solution for sustainable infrastructure.
{"title":"Novel synthesis of industrial and agro waste-derived non-autoclaved aerated geopolymer composites","authors":"A. Sheik Farid, Revathy Jayaseelan, Gajalakshmi Pandulu","doi":"10.1016/j.nxmate.2026.101626","DOIUrl":"10.1016/j.nxmate.2026.101626","url":null,"abstract":"<div><div>Resource conservation in construction materials remains a critical challenge, with the valorisation of industrial by-products and agricultural residues offering a sustainable waste-to-resource pathway. In this study, aerated geopolymer composites synthesised from ground granulated blast furnace slag (GGBS) and rice husk ash (RHA) provide a low-carbon, non-autoclaved alternative to Portland cement, combining lightweight features with enhanced durability. Precursors combined with other constituent materials were mixed with aluminum powder as an aerating agent and activated using Na₂SiO₃/NaOH solutions of varying alkalinity (6–10 M). The mixture was then cured under ambient conditions, avoiding energy-intensive autoclaving. Results demonstrate that alkali concentration critically governs gel chemistry, pore refinement, and durability indices. The optimum mix (8 M) achieved balanced performance, with a compressive strength of 17.4 MPa, reduced density, refined porosity, low water absorption, and superior resistance against acid, sulphate, and seawater exposure. It also exhibited a thermal conductivity of 0.483 W/m.K, confirming the synergy of mechanical strength and thermal insulation. Microstructural and thermal analyses validated the formation of a dense C–A–S–H/N–A–S–H network with high thermal stability. Cost–carbon benchmarking further revealed substantial reductions in embodied CO₂ emissions (up to 80 %) and production costs (up to 50 %) compared to OPC, establishing ambient-cured aerated geopolymer composite mortars as a scalable and eco-efficient solution for sustainable infrastructure.</div></div>","PeriodicalId":100958,"journal":{"name":"Next Materials","volume":"11 ","pages":"Article 101626"},"PeriodicalIF":0.0,"publicationDate":"2026-01-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146026220","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-21DOI: 10.1016/j.nxmate.2026.101629
Saad S. Alrwashdeh
Decarbonization of the maritime propulsion and auxiliary power systems require the high-efficiency, zero-emission technologies. Key to this transition are the proton exchange Membrane Fuel Cells (PEMFCs); however, their stability in the long-term and water management ability is limited by the presence of suboptimal Microporous Layer (MPL) designs. In this work, a detailed, simulation-based optimization of MPL structures has been provided to work with marine operating conditions, particularly the interaction between porosity gradient, pore-size distribution, and hydrophobic binder ratio. Four new MPL configurations, including gradient-porosity, dual-layer, nano-structured and hydrophobic-optimized, were systematically evaluated using a coupled multiphysics model, which included electrochemical kinetics, two-phase flow and thermal fields as compared to a traditional reference MPL design. A simultaneous increase in power density of 17.8 %, a 22 % reduction in flooding incidence, and an extended lifespan of 6700 h were realized in the optimized nano-structured MPL. Increased diffusivity of oxygen, better capillary control and uniform distribution of thermal loads all reduced ohmic and activation losses. The findings demonstrate a direct relationship between multi-parameter stability and microstructural refinement, which provides a predictive model of the design of the next generation PEMFCs in the maritime systems.
{"title":"Microporous layer (MPL) material structural modifications for enhanced efficiency and durability of proton exchange membrane fuel cells (PEMFCs): Toward sustainable maritime energy solutions","authors":"Saad S. Alrwashdeh","doi":"10.1016/j.nxmate.2026.101629","DOIUrl":"10.1016/j.nxmate.2026.101629","url":null,"abstract":"<div><div>Decarbonization of the maritime propulsion and auxiliary power systems require the high-efficiency, zero-emission technologies. Key to this transition are the proton exchange Membrane Fuel Cells (PEMFCs); however, their stability in the long-term and water management ability is limited by the presence of suboptimal Microporous Layer (MPL) designs. In this work, a detailed, simulation-based optimization of MPL structures has been provided to work with marine operating conditions, particularly the interaction between porosity gradient, pore-size distribution, and hydrophobic binder ratio. Four new MPL configurations, including gradient-porosity, dual-layer, nano-structured and hydrophobic-optimized, were systematically evaluated using a coupled multiphysics model, which included electrochemical kinetics, two-phase flow and thermal fields as compared to a traditional reference MPL design. A simultaneous increase in power density of 17.8 %, a 22 % reduction in flooding incidence, and an extended lifespan of 6700 h were realized in the optimized nano-structured MPL. Increased diffusivity of oxygen, better capillary control and uniform distribution of thermal loads all reduced ohmic and activation losses. The findings demonstrate a direct relationship between multi-parameter stability and microstructural refinement, which provides a predictive model of the design of the next generation PEMFCs in the maritime systems.</div></div>","PeriodicalId":100958,"journal":{"name":"Next Materials","volume":"11 ","pages":"Article 101629"},"PeriodicalIF":0.0,"publicationDate":"2026-01-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146026209","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-21DOI: 10.1016/j.nxmate.2026.101617
Meenakshi K.R. , Santhoskumar A.U. , K.S. Anantharaju , Vidya Y.S. , S. Meena , Arpita Paul Chowdhury
The present study was carried out to analyze the effect of a green reducing agent and a chemical fuel used in the synthesis of nanoparticles (NPs) on their magnetic, photoluminescence (PL), photocatalytic, and electrochemical behavior. Magnesium ferrite (MgFeO) NPs were synthesized via both chemical and green combustion route using glycine (MFG) as a fuel and (clove oil) as a reducing agent (MFCL). Both MFG and MFCL NPs exhibited a cubic spinel structure; however, compared to MFG, more planes are pronounced in MFCL NPs. A larger crystallite size was observed in MFCL rather compared to MFG NPs. Transmission electron microscopy analysis supported the Bragg reflections, while X-ray photoelectron spectroscopy confirmed the presence of Mg 1s, Fe 2p, O 1s and C 1s elements. From the Hysteresis loop, magnetic parameters such as saturation magnetization, retentivity, coercivity and squareness ratio were calculated. The PL emission spectra, CIE and CCT values clearly indicate that the sample could serve as a promising blue nanophosphor material for cool display technologies. Additionally, electrochemical and EIS spectral analysis were performed. The MFCL sample displayed a smaller semicircle diameter than MFG, indicating faster charge transfer at the electrode/electrolyte interface for the clove oil derived material. This result was consistent with the photoactivity of indigo dye, where the MFCL samples showed the highest photodegradation efficiency with 90.41% compared to MFG NPs.
本研究分析了绿色还原剂和化学燃料对纳米颗粒（NPs）合成的磁性、光致发光（PL）、光催化和电化学行为的影响。以甘氨酸（MFG）为燃料，丁香油（MFCL）为还原剂，通过化学燃烧和绿色燃烧两种途径合成了镁铁氧体（MgFe2O4） NPs。MFG和MFCL NPs均呈现立方尖晶石结构；然而，与MFG相比，MFCL NPs中发音的飞机更多。与MFG NPs相比，MFCL中观察到更大的晶体尺寸。透射电子显微镜分析支持布拉格反射，而x射线光电子能谱证实了Mg 1s， Fe 2p， O 1s和c1s元素的存在。根据磁滞回线计算了饱和磁化强度、固位率、矫顽力和方位比等磁性参数。发光光谱、CIE和CCT值清楚地表明，该样品可以作为一种有前途的蓝色纳米磷光材料用于冷显示技术。此外，还进行了电化学和EIS光谱分析。MFCL样品显示出比MFG更小的半圆直径，表明丁香油衍生材料在电极/电解质界面上的电荷转移更快。这一结果与靛蓝染料的光降解活性一致，其中MFCL样品的光降解效率最高，为90.41%。
{"title":"Role of glycine and Syzygiumaromaticum oil on structural, electrochemical, optical, magnetic and photocatalytic properties of MgFe2O4 nanoparticles","authors":"Meenakshi K.R. , Santhoskumar A.U. , K.S. Anantharaju , Vidya Y.S. , S. Meena , Arpita Paul Chowdhury","doi":"10.1016/j.nxmate.2026.101617","DOIUrl":"10.1016/j.nxmate.2026.101617","url":null,"abstract":"<div><div>The present study was carried out to analyze the effect of a green reducing agent and a chemical fuel used in the synthesis of nanoparticles (NPs) on their magnetic, photoluminescence (PL), photocatalytic, and electrochemical behavior. Magnesium ferrite (MgFe<span><math><mn>2</mn></math></span>O<span><math><mn>4</mn></math></span>) NPs were synthesized via both chemical and green combustion route using glycine (MFG) as a fuel and <span><math><mrow><mi>S</mi><mi>y</mi><mi>z</mi><mi>y</mi><mi>g</mi><mi>i</mi><mi>u</mi><mi>m</mi><mi>a</mi><mi>r</mi><mi>o</mi><mi>m</mi><mi>a</mi><mi>t</mi><mi>i</mi><mi>c</mi><mi>u</mi><mi>m</mi></mrow></math></span> (clove oil) as a reducing agent (MFCL). Both MFG and MFCL NPs exhibited a cubic spinel structure; however, compared to MFG, more planes are pronounced in MFCL NPs. A larger crystallite size was observed in MFCL rather compared to MFG NPs. Transmission electron microscopy analysis supported the Bragg reflections, while X-ray photoelectron spectroscopy confirmed the presence of Mg 1s, Fe 2p, O 1s and C 1s elements. From the Hysteresis loop, magnetic parameters such as saturation magnetization, retentivity, coercivity and squareness ratio were calculated. The PL emission spectra, CIE and CCT values clearly indicate that the sample could serve as a promising blue nanophosphor material for cool display technologies. Additionally, electrochemical and EIS spectral analysis were performed. The MFCL sample displayed a smaller semicircle diameter than MFG, indicating faster charge transfer at the electrode/electrolyte interface for the clove oil derived material. This result was consistent with the photoactivity of indigo dye, where the MFCL samples showed the highest photodegradation efficiency with 90.41% compared to MFG NPs.</div></div>","PeriodicalId":100958,"journal":{"name":"Next Materials","volume":"11 ","pages":"Article 101617"},"PeriodicalIF":0.0,"publicationDate":"2026-01-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146026214","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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