Materials Chemistry and Physics最新文献

{"title":"Green fabrication of reduced graphene oxide for enhanced removal of ionic dye","authors":"Ruichao Zhao ,&nbsp;Chaoke Bulin ,&nbsp;Ting Guo","doi":"10.1016/j.matchemphys.2025.130850","DOIUrl":"10.1016/j.matchemphys.2025.130850","url":null,"abstract":"<div><div>Reduced graphene oxide was facilely fabricated with a green route based on graphene oxide (GO) reduction by ascorbic acid for adsorptive removal of methyl blue (MLB). Adsorption mechanism was unveiled via combining batch adsorption, adsorption fitting, spectroscopic analysis and the hard-soft acid-base (HSAB) principle. Result shows, reduction ameliorates adsorption efficiency, which can be elucidated from two aspects. From thermodynamic aspect, conjugated structure of GO is restored by reduction, leading to intensified π-π interaction between adsorbent and MLB. From kinetic aspect, enlarged pores generated by reduction facilitates MLB diffusion towards adsorption sites to form stable adsorption configuration. Particularly, reduced graphene oxide reaches adsorption quantity 59.76 mg g⁻¹ for MLB in 8 min. Adsorption isotherm and kinetic fittings propose favorable chemical adsorption with heterogeneous affinity induced by electrostatic interaction. Ionization state of the functional groups on graphene surface, FTIR and UV–Vis characterizations, HSAB principle calculation further deciphers the adsorption mechanism in three points. (1) Heterogeneous affinity originates from polar and non polar interactions. (2) The polar interaction is hydrogen bond between –OH (or –COOH) and N atom, as well as covalent bond between –OH and S atom. (3) The non polar interaction is π-π interaction. This work enlightens the construction of graphene based adsorbent via green route for dye removal.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"340 ","pages":"Article 130850"},"PeriodicalIF":4.3,"publicationDate":"2025-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143821018","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}

{"title":"Tryptophan-incorporated metal-organic framework MIL-101 for adsorptive capture of greenhouse gases","authors":"Ning Jiang,&nbsp;Yi Tang,&nbsp;Wei Xu,&nbsp;Bo Chen,&nbsp;Jian Cheng,&nbsp;Yulin Zhu,&nbsp;Min Mao","doi":"10.1016/j.matchemphys.2025.130853","DOIUrl":"10.1016/j.matchemphys.2025.130853","url":null,"abstract":"<div><div>To address the environmental challenges posed by the global greenhouse effect, this study synthesizes a series of <span>l</span>-tryptophan-functionalized MOFs (X %Trp-MIL-101, X = 0, 3, 5, 7, 9, 11, 13), and systematically investigates their pore structure, crystal morphology, as well as gas adsorption and separation performance. The results indicate that 9 %Trp-MIL-101 exhibits the most favorable porosity characteristics, with a BET surface area of 3087 m²/g, significantly surpassing the unmodified sample (1269 m²/g), and displaying a more diverse micropore distribution. FTIR, SEM, PXRD and TGA characterizations confirm that <span>l</span>-tryptophan has been successfully incorporated into the framework, enhancing both the crystal morphology and crystallinity, while imparting superior thermal stability to the material. Gas adsorption experiments reveal that the modified samples exhibit significantly improved adsorption capacities for CO₂, SF₆, C₂F₆, NF₃, CF₄, CH₄ and N₂, with 9 %Trp-MIL-101 achieving a CO₂ uptake of 24.20 mmol/g at 298 K and 5 MPa and 11.31 mmol/g for SF₆ at 298 K and 2 MPa, reflecting increases of approximately 70 % and 80 %, respectively. Dynamic separation tests further demonstrate that 9 %Trp-MIL-101 shows exceptional selectivity for greenhouse gases and N₂, with separation factors of 32.0 for SF₆/N₂, 30.0 for CO₂/N₂, 24.1 for C₂F₆/N₂, 8.1 for NF₃/N₂, 7.5 for CF₄/N₂ and 4.8 for CH₄/N₂. In conclusion, <span>l</span>-tryptophan modification significantly enhances the gas adsorption and separation performance of MIL-101, providing crucial theoretical and experimental insights for the functional modification of MOFs in greenhouse gas capture and related industrial applications.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"340 ","pages":"Article 130853"},"PeriodicalIF":4.3,"publicationDate":"2025-04-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143800224","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}

{"title":"Investigations on structural, magnetic properties of lithium zinc ferrites and radar absorbing properties of ferrite-polymer composites","authors":"Dmitry V. Wagner ,&nbsp;Katerina V. Kareva ,&nbsp;Viktor A. Zhuravlev ,&nbsp;Aleksandr I. Tsimmerman ,&nbsp;Alexander S. Suraev ,&nbsp;Olga A. Dotsenko ,&nbsp;Inna S. Keda","doi":"10.1016/j.matchemphys.2025.130849","DOIUrl":"10.1016/j.matchemphys.2025.130849","url":null,"abstract":"<div><div>In this work, Li_{0.5–0.5<em>x</em>}Zn_<em>x</em>Fe_{2.5–0.5<em>x</em>}O₄ (0.1 ≤ <em>x</em> ≤ 0.8) ferrite system with a cubic crystal structure was synthesized using standard ceramic technology. The phase composition, structure, morphology and magnetic properties of the synthesized materials were analyzed. Synthesis conditions for obtaining single-phase ferrites were determined. It is shown that substitution of the <span><math><mrow><msubsup><mtext>Li</mtext><mn>0.5</mn><mrow><mn>1</mn><mo>+</mo></mrow></msubsup><msubsup><mtext>Fe</mtext><mn>0.5</mn><mrow><mn>3</mn><mo>+</mo></mrow></msubsup></mrow></math></span> complex with divalent Zn²⁺ cations significantly affects the magnetic properties and Curie temperature of the materials. Composites based on lithium-zinc ferrites with a high filler content were manufactured and their electromagnetic properties were studied. The dependence of the natural ferromagnetic resonance frequency of the composites on the filler composition was determined. For the first time, two-layer absorbing coatings have been developed, where the first layer is made of composites based on lithium-zinc ferrites, and the second layer is based on planar Y-type hexaferrite. Their absorption properties have been studied in the frequency range from 10 MHz to 18 GHz. It has been determined that two-layer composites are more effective absorbers of electromagnetic pollution in a wide frequency band at a level of less than minus 10 dB, compared to single-layer materials of similar composition and thickness.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"340 ","pages":"Article 130849"},"PeriodicalIF":4.3,"publicationDate":"2025-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143800216","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}

{"title":"Enhanced ferromagnetism in half-metallic CoIrZrAl quaternary Heusler alloy: A density functional study","authors":"Mahabubur Rahaman ,&nbsp;Molly De Raychaudhury","doi":"10.1016/j.matchemphys.2025.130808","DOIUrl":"10.1016/j.matchemphys.2025.130808","url":null,"abstract":"<div><div>The possibility of synthesis of the quaternary Heusler alloy CoIrZrAl is proposed on the basis of first-principles Density Functional calculations. The equilibrium lattice constant, assuming F-43 m lattice symmetry, is calculated and the Bulk modulus obtained is very close to that of <span><math><mrow><mi>C</mi><msub><mrow><mi>o</mi></mrow><mrow><mn>2</mn></mrow></msub></mrow></math></span>ZrAl (Essaoud and Jbara, 2021). CoIrZrAl Heusler alloy is predicted to be a half-metal having an energy gap of 0.7632 eV between <span><math><msub><mrow><mi>t</mi></mrow><mrow><mn>1</mn><mi>u</mi></mrow></msub></math></span> and <span><math><msub><mrow><mi>e</mi></mrow><mrow><mi>u</mi></mrow></msub></math></span> state in the spin down channel. The ferromagnetic state is the magnetic ground state where the main source of total magnetic moment (= 1<span><math><msub><mrow><mi>μ</mi></mrow><mrow><mi>B</mi></mrow></msub></math></span>) is the unpaired electron in the <span><math><msub><mrow><mi>e</mi></mrow><mrow><mi>u</mi></mrow></msub></math></span> state derived from Co-3d and Ir-5d electrons. Upon 50% doping at the Co-site (3d) by an Ir atom having extended 5d state increases the mean field estimate of <span><math><msub><mrow><mi>T</mi></mrow><mrow><mi>C</mi></mrow></msub></math></span> over <span><math><msub><mrow><mi>Co</mi></mrow><mrow><mn>2</mn></mrow></msub></math></span>ZrAl. The charge density difference profile clearly establishes that the exchange mechanism is super-exchange between hybrid Co-3d electrons and Ir-5d electrons mediated by their hybridization with Zr-4d electrons. The partial replacement of the Co-3d electrons with less localized Ir-5d electrons leads to robust ferromagnetism and robust half-metallicity under hydrostatic pressure.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"340 ","pages":"Article 130808"},"PeriodicalIF":4.3,"publicationDate":"2025-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143816486","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}

{"title":"Surface porosity-boosted fluorescence performance of N,N′-Bis(salicylidene)-1,3-propanediamine nanoparticles for thiabendazole detection: Sensing mechanism by DFT","authors":"Carlos Alberto Huerta Aguilar ,&nbsp;María del Carmen Durán Domínguez de Bazúa ,&nbsp;Miguel Morales Rodríguez ,&nbsp;Eduardo Daniel Tecuapa Flores ,&nbsp;Jorge Fernández Retana ,&nbsp;Cisneros Tamayo Ricardo ,&nbsp;Jayanthi Narayanan","doi":"10.1016/j.matchemphys.2025.130826","DOIUrl":"10.1016/j.matchemphys.2025.130826","url":null,"abstract":"<div><div>Cluster-assembled materials based on small organic molecules (SOMs) have attracted much attention as appropriate platforms for different functional explorations due to their large surface-to-volume ratio. However, the self-association propensity of SOMs induces increased surface energy, surface passivation, and altered surface tension, limiting their large-scale applications. Suitable structural modification would be attempting this issue to achieve the highest level of surface stability. To this end, we fabricate SOMs-based fluorescent organic nanoparticles (ONPs) using N,N′-Bis(salicylidene)-1,3-propanediamine (BSPD); its surface stability and porosity were modified by introducing Na⁺ ions in BSPD-ONPs. Results from FTIR, UV–vis, Raman, XRD, and SEM show that there is enhanced crystalline behavior observed with the presence of Na; the micrographs obtained from atomic force microscopy (AFM) before and after introducing Na showed an improved surface morphology of BSPD-ONPs with highly ordered granulated particles with a size of 25 nm. Which is observed as, with the involvement of Na⁺ ions, the roughness of the particles reduced from 258 nm to 33 nm, and the average density of 0.560/μm increased to 1.136/μm², indicating that the increased compactness of the particles and the improvement of the photophysical character. These surface-modified ONPs acted as a high-performance turn-on fluorescence sensor towards thiabendazole (TBZ) detection (detection limit of 6.4 × 10⁻⁴ μM) in aqueous solution. The sensing mechanism of TBZ by BSPD-ONPs/Na was proposed by analyzing molecular energies involved in host-guest interaction through DFT, showing that the TBZ-recognition system works by a metal ion-induced hyperconjugation effect between the localization of σ electrons of the imine group in BSPD and <em>sp</em>^<em>2</em> nitrogen at the imidazole and thiazole rings of TBZ, which resulted in an elevated fluorescence emission.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"340 ","pages":"Article 130826"},"PeriodicalIF":4.3,"publicationDate":"2025-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143800332","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}

{"title":"An experimental study on the radiation shielding properties of new type ceramics containing limonite and hematite minerals","authors":"Berna Oto ,&nbsp;Esra Kavaz ,&nbsp;Zekiye Madak ,&nbsp;Nurtaç Çakar","doi":"10.1016/j.matchemphys.2025.130841","DOIUrl":"10.1016/j.matchemphys.2025.130841","url":null,"abstract":"<div><div>In this study, the development and evaluation of new ceramic materials doped with limonite and hematite minerals in terms of their effectiveness in gamma ray and neutron shielding was investigated. The primary aim is to determine gamma-ray shielding parameters for these ceramics, using gamma photon energies emitted from the Barium-133 radioisotope at specific energy levels (81, 160, 223, 302, 356, and 383 keV). Measurements were conducted using a Canberra Ultra Ge detector to detect the intensities of radiations. The mass attenuation coefficient (μ_ρ), half-value thickness (Δ_0.5), mean free path (λ) and effective atomic numbers (Z_eff) were determined experimentally and theoretically. And, exposure (EBF) and energy absorption (EABF) buildup factor values of ceramics were determined at different mean free paths and photon energies using the EpiXS program. Intercalarily, fast neutron attenuation parameters (Σ_R) of ceramics have also been calculated. The densities of the ceramics increased with the addition of limonite and hematite minerals, ranging from 2.61 g/cm³ to 3.12 g/cm³ as the limonite content increased from 0 wt% to 30 wt %. Similar density variations were observed with the addition of hematite. There is a direct proportional relationship between the density of the ceramics and their shielding effectiveness. The effective atomic numbers (Z_eff) were ranked as C &lt; H1 &lt; H2 &lt; H3 &lt; L1 &lt; L2 &lt; L3, indicating that the shielding effectiveness improves with higher doping levels. The L3 ceramic (with 30 % limonite addition) sample exhibited the highest fast neutron removal cross-section values among the tested samples. The findings demonstrate that doping ceramics with limonite and hematite minerals enhances their density and significantly improves their shielding capabilities against both gamma radiation and fast neutrons. This suggests that such doped ceramics could be effectively used in radiation protection applications.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"340 ","pages":"Article 130841"},"PeriodicalIF":4.3,"publicationDate":"2025-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143816487","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}

{"title":"Steel mill scale nanoparticles prepared via high-energy wet milling","authors":"Elen Machado de Oliveira ,&nbsp;Elis Machado de Oliveira ,&nbsp;Alexandre Gonçalves Dal-Bó ,&nbsp;Agenor De Noni Junior ,&nbsp;Camila Machado de Oliveira ,&nbsp;Michael Peterson","doi":"10.1016/j.matchemphys.2025.130855","DOIUrl":"10.1016/j.matchemphys.2025.130855","url":null,"abstract":"<div><div>The environmental impact of steel production is closely linked to the large amount of waste generated by this industrial process. Mill scale, a byproduct of the hot rolling process, is typically disposed of in landfills. In this context, aiming for technological enhancement and exploring potential applications, mill scale nanoparticles were produced through high-energy wet milling. After cleaning, the waste was first dry-milled in an eccentric mill and then subjected to three sequential stages of high-energy milling with spheres of varying diameters at each stage. Variations in mill rotational speed and milling time were evaluated to achieve smaller particle sizes with minimal oxidation of the waste. Steel rolling scale predominantly contains iron, which is present as wustite, magnetite, and hematite. Particles with an average diameter of 6.26 μm, resulting from dry comminution, achieved nanometric sizes after the three stages of high-energy milling, as confirmed by transmission electron microscopy, with a specific surface area of 50.4 m²/g. The lowest tested rotational speed of 2,500 rpm and a total processing time of 13 hours were used for this. X-ray diffractograms and Mössbauer spectroscopy indicated oxidation of the material to more stable phases, such as magnetite and hematite, reducing the percentage of the wustite phase from 51.6% to 7.3%. The produced nanoparticles could serve as a promising alternative to iron-based materials, particularly in magnetic applications, such as in the biomedical field. Additionally, they may function as catalysts for wastewater treatment and have potential applications in solar energy.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"340 ","pages":"Article 130855"},"PeriodicalIF":4.3,"publicationDate":"2025-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143820907","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}

{"title":"Preparation and characterization of vanadium-titanium oxide thin films via the evaporation technique followed by the post-annealing treatment","authors":"Ashok Adhikari ,&nbsp;Dwight Roberto Acosta Najarro ,&nbsp;José Reyes-Gasga ,&nbsp;Enrique Camarillo Garcia ,&nbsp;Tommy Kevin Merino Alama ,&nbsp;Odín Reyes Vallejo ,&nbsp;Francisco Javier Cano ,&nbsp;Maria de la Luz Olvera Amador","doi":"10.1016/j.matchemphys.2025.130644","DOIUrl":"10.1016/j.matchemphys.2025.130644","url":null,"abstract":"<div><div>This study emphasized the influence of different post-annealing temperatures and film thicknesses on the materials and CO gas sensing properties of vanadium titanium oxide (VTO) thin films. The VTO samples were prepared using the evaporation technique followed by post-annealing treatment. The results of orthorhombic V₂O₅, tetragonal TiO₂, and monoclinic V₂Ti₃O₉ were observed from the XRD analysis and Raman spectroscopy. The crystallinity of the VTO samples was enhanced with an increase in thicknesses and post-annealing temperatures. From SEM and AFM results, the different shapes and sizes (i.e., 50–1000 nm) of grains as well as smooth surfaces are noticed, however, the larger grains are formed at higher annealing temperatures. Higher post-annealing temperature promotes the formation of oxygen vacancies, as a result, the oxygen composition in VTO films is improved. The VTO thin films can transmit light up to 80 % in the visible region (higher transmittance for a thickness of 50 nm) and estimated bandgaps were noticed in the range of bandgaps of vanadium oxide and titanium oxide. From electrical properties, n-type semiconductors with carrier concentrations ranging from 10¹⁰ to 10¹² cm^-3 were found. The interplanar distances for VTO samples seen from TEM analysis resembled the results obtained from XRD measurements. Finally, the CO gas sensing response of VTO samples was studied by analyzing the change in the electrical resistances at different operating temperatures and CO gas concentrations. By analyzing the structural, morphological, optical, electrical and gas sensing properties, the post-annealing temperature of 550 °C showed comparatively the best condition for sensing CO gas.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"340 ","pages":"Article 130644"},"PeriodicalIF":4.3,"publicationDate":"2025-04-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143800331","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}

{"title":"Experimental and numerical study of dissimilar laser welding characterisation of ASTM B637 and duplex 2205","authors":"Amir Parsian ,&nbsp;Mohammad Akbari ,&nbsp;Arash Karimipour ,&nbsp;Mahdi Rafiei ,&nbsp;Mohammad Mehdi Razzaghi","doi":"10.1016/j.matchemphys.2025.130844","DOIUrl":"10.1016/j.matchemphys.2025.130844","url":null,"abstract":"<div><div>This study presents a comprehensive investigation into the impact of dissimilar fibre laser welding parameters on the thermal and mechanical characteristics of ASTM B637 nickel-based alloy and duplex 2205 stainless steel in a circular geometry. A central composite design (CCD) approach was employed to systematically examine the effects of the key process parameters on the responses of melt pool geometry, temperature field near the melt pool, and joint tensile stress and strain. Numerical simulations were conducted to evaluate temperature distribution inside the fusion zone, molten pool geometry and the microstructural changes according to the temperature gradient induced by heating and solidification process. The results demonstrated that increasing laser power from 300 to 400 W led to a significant increase in the depth of the melt pool from 1 to 1.5 mm. Experimental measurements validated the numerical simulations, confirming their accuracy in predicting temperature gradients and molten pool behaviour. The temperature near the melt pool of both metals had experienced more than 200 °C temperature variation by increasing the laser power from 200 to 400 W. At high welding speed of 500 mm/min, a lower temperature level about 50 °C was observed for the duplex side because of having more heat sink effect. Microstructural analysis revealed a transition from columnar dendrites near the fusion boundary to a cellular structure toward the fusion zone centre, driven by variations in solidification intensity. Furthermore, tensile strength and elongation properties exhibited notable improvements with increased laser power. A rise of laser power from 250 to 450 W resulted in a tensile strength increase from 330 MPa to 570 MPa, while elongation improved from 3 % to 19 %. These findings emphasize the critical role of laser power and welding speed to improve weld quality and mechanical performance.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"340 ","pages":"Article 130844"},"PeriodicalIF":4.3,"publicationDate":"2025-04-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143820909","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}

{"title":"Effect of structural modulation of B2 phase on the deformation mechanism in FeNiCrCoAl high entropy alloy: an atomistic insight","authors":"K. Vijay Reddy ,&nbsp;Punit Kumar ,&nbsp;Saurabh Vashistha ,&nbsp;Snehanshu Pal ,&nbsp;Shailesh Kumar Singh","doi":"10.1016/j.matchemphys.2025.130840","DOIUrl":"10.1016/j.matchemphys.2025.130840","url":null,"abstract":"<div><div>Tuning the microstructure is critically significant for enhancing the mechanical properties of dual-phase FeNiCrCoAl high-entropy alloys (HEAs), often achieved through compositional variation. However, the influence of microstructural characteristics on fundamental deformation mechanisms remains scarcely explored. In this study, molecular dynamics (MD) simulations combined with density functional theory (DFT) were employed to design FeNiCrCoAl HEAs with varying Al content and number of B2 grains to elucidate their tensile deformation behaviour across various temperatures. The findings indicate that specimens with fewer B2 grains exhibit superior plasticity, whereas an increased fraction of B2 grains contributes to higher strength. The BCC phase was observed to impede dislocation mobility within the FCC matrix while facilitating dislocation interactions, leading to the formation of Lomer–Cottrell locks. At elevated temperatures, the deformation mechanism transitioned from dislocation-mediated processes to interfacial diffusion, as evidenced by atomic strain and displacement analyses. Notably, the FCC–BCC interface was found to play a pivotal role in enhancing interfacial atomic mobility, thereby intensifying plastic deformation under high-temperature conditions.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"340 ","pages":"Article 130840"},"PeriodicalIF":4.3,"publicationDate":"2025-04-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143800329","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}