Pub Date : 2025-11-20DOI: 10.1007/s11051-025-06505-w
Hongbo Liu, Aojie Li, Zhanghua Chen, Yi Liu, Wenjiang Ma
Carbon coated aluminum nanoparticle (CANP) has been developed to form a novel energetic metal-nonmetal combining fuel with self-consumed and passivated surface. In order to uncover the transient evolution and thermal parameters of CANP, molecular dynamics (MD) simulations were applied with ReaxFF potentials. Those obtained results show that the ignition of the CANP model begins at 720 K, combining with the breaks of the carbon coating layer. Meanwhile, the local temperature at this point has already exceeded 2300 K. When CANP starts to burn completely, the carbon layer is completely disassembled, and the aluminum core is fully exposed to the O2 molecules. Radial distribution function (RDF) reflects the transformation from order to disorder, and it has proved the formation of Al2O3 with thermodynamic stability and residual carbon. Next, indentation of CANP forms a distinct carbon-aluminum atomic mixed zone at the interface between the coating layer and the aluminum core, which indicates the stress diffused into the interior during the indentation simulation process. A buffer layer for the composite nanoparticle is provided by the coating layer with 50% aluminum when it is under pressure. This phenomenon prevents the failure of the coating layer and the abrupt change at the interface.
{"title":"Reactive molecular dynamic simulations of carbon-coated aluminum nanoparticle for ignition and indentation behaviors of its capsule-like structure: an evaluation on crystal and thermal dynamics","authors":"Hongbo Liu, Aojie Li, Zhanghua Chen, Yi Liu, Wenjiang Ma","doi":"10.1007/s11051-025-06505-w","DOIUrl":"10.1007/s11051-025-06505-w","url":null,"abstract":"<p>Carbon coated aluminum nanoparticle (CANP) has been developed to form a novel energetic metal-nonmetal combining fuel with self-consumed and passivated surface. In order to uncover the transient evolution and thermal parameters of CANP, molecular dynamics (MD) simulations were applied with ReaxFF potentials. Those obtained results show that the ignition of the CANP model begins at 720 K, combining with the breaks of the carbon coating layer. Meanwhile, the local temperature at this point has already exceeded 2300 K. When CANP starts to burn completely, the carbon layer is completely disassembled, and the aluminum core is fully exposed to the O<sub>2</sub> molecules. Radial distribution function (RDF) reflects the transformation from order to disorder, and it has proved the formation of Al<sub>2</sub>O<sub>3</sub> with thermodynamic stability and residual carbon. Next, indentation of CANP forms a distinct carbon-aluminum atomic mixed zone at the interface between the coating layer and the aluminum core, which indicates the stress diffused into the interior during the indentation simulation process. A buffer layer for the composite nanoparticle is provided by the coating layer with 50% aluminum when it is under pressure. This phenomenon prevents the failure of the coating layer and the abrupt change at the interface.</p>","PeriodicalId":653,"journal":{"name":"Journal of Nanoparticle Research","volume":"27 12","pages":""},"PeriodicalIF":2.6,"publicationDate":"2025-11-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145561730","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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 : 2025-11-20DOI: 10.1007/s11051-025-06477-x
K. Yadagiri, M. Tarun, Anupam Upadhyay, N. Narasaiah
Using the sol-gel process, nano-structured Fe–substituted LaCoO3 was created, and its structural, vibrational, and magnetic characteristics were assessed. The trigonal structure of all the samples, with Fe-induced variations in unit cell volume, was confirmed by XRD. Characteristic vibrational modes were moved to lower wavenumbers in the Raman spectra, and at increasing Fe content, Jahn-Teller distortion was minimized. Fe substitution–related morphological alterations were detected by FESEM, most likely impacting surface area, grain boundaries, and spin interactions. At all temperatures, pure LaCoO3 was paramagnetic, but the x = 0.5 sample showed ferromagnetism because of strong Fe–Co interactions. Due to the Fe–O–Co superexchange interaction, substitution-enhanced magnetic moments (M–H curves) are present in all samples, exhibiting paramagnetism at room temperature and hysteresis at low temperatures.
{"title":"Structural and magnetic properties of Fe-substituted LaCoO3","authors":"K. Yadagiri, M. Tarun, Anupam Upadhyay, N. Narasaiah","doi":"10.1007/s11051-025-06477-x","DOIUrl":"10.1007/s11051-025-06477-x","url":null,"abstract":"<p>Using the sol-gel process, nano-structured Fe–substituted LaCoO<sub>3</sub> was created, and its structural, vibrational, and magnetic characteristics were assessed. The trigonal structure of all the samples, with Fe-induced variations in unit cell volume, was confirmed by XRD. Characteristic vibrational modes were moved to lower wavenumbers in the Raman spectra, and at increasing Fe content, Jahn-Teller distortion was minimized. Fe substitution–related morphological alterations were detected by FESEM, most likely impacting surface area, grain boundaries, and spin interactions. At all temperatures, pure LaCoO<sub>3</sub> was paramagnetic, but the <i>x</i> = 0.5 sample showed ferromagnetism because of strong Fe–Co interactions. Due to the Fe–O–Co superexchange interaction, substitution-enhanced magnetic moments (M–H curves) are present in all samples, exhibiting paramagnetism at room temperature and hysteresis at low temperatures.</p>","PeriodicalId":653,"journal":{"name":"Journal of Nanoparticle Research","volume":"27 12","pages":""},"PeriodicalIF":2.6,"publicationDate":"2025-11-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145561731","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The present research utilizes a sol–gel auto-combustion method to produce NiFe2O4/g-C3N4 heterojunction and utilized XRD, FT-IR, SEM, EDX, HRTEM, XPS, and UV–Vis DRS analytical techniques to evaluate physical, chemical, and optical properties. Compared to other routes like one-pot hydrothermal synthesis or sol–gel for P-doped variants, this method effectively produces the desired heterojunction, contributing to enhanced photocatalytic degradation of methylene blue dye. The XRD study reveals that the produced NiFe2O4/g-C3N4 heterojunction exhibits two-phase mixing, while pure g-C3N4 and NiFe2O4 exhibit hexagonal and cubic phases, respectively. Pure g-C3N4 and NiFe2O4, and g-NiFe2O4/g-C3N4 have energy band gaps of 2.60, 1.54, and 2.49 eV, respectively. The prepared heterojunctions were used as photocatalysts to degrade the methylene blue (MB) dye. The prepared NiFe2O4/g-C3N4 heterojunction showed higher photocatalytic degradation efficacy than pristine g-C3N4 and NiFe2O4 due to greater visible light absorbance and strong heterojunction formation. The 10% NiFe2O4/g-C3N4 heterojunction showed 97.82% (0.0255 min−1) degradation efficiency towards MB in 100 min, and it was 4.88 times higher than pristine g-C3N4 (0.0052 min−1) and 7.25 times higher than pure NiFe2O4 (0.0035 min−1) nanoparticles. The radical trapping experiment confirms that the superoxide (O2•−) and hydroxyl (•OH) radicals are the key species in the MB degradation. Therefore, the Z-scheme NiFe2O4/g-C3N4 heterojunction acts as a potential photocatalyst and can be used practically for wastewater treatment.