Diamond and Related Materials最新文献

{"title":"Unravelling the dynamics of g-C₃N₄ monolayer as a potential anode for sodium-ion storage: A first-principles study","authors":"V. Shivani,&nbsp;S. Sriram","doi":"10.1016/j.diamond.2025.112192","DOIUrl":"10.1016/j.diamond.2025.112192","url":null,"abstract":"<div><div>The present work employs first principles analysis to study the electrochemical dynamics of the tri-<em>s</em>-triazine g-C₃N₄ monolayer for its potential application as an anode in sodium-ion batteries. Initially, we perform first-principles simulations to examine four possible sodium adsorption sites on g-C₃N₄: Top of Carbon (T_C), Top of Nitrogen (T_N), Bridge site between Carbon and Nitrogen (B_C-N), and Hollow site between Carbon and Nitrogen (H_C-N). According to our findings, sodium adsorption causes an increase in the bandgap, and for the adsorption site concern, the H_C-N site is the most energetically favorable site. The material tri-<em>s</em>-triazine g-C₃N₄ exhibits a good open circuit voltage of 1.36 V, a high storage capacity of 1455.47 mAh/g, and a low diffusion barrier of 0.292 eV, which allows rapid charge-discharge cycles. Ab initio molecular dynamics simulation is performed on g-C₃N₄ to verify the thermal stability at 500 K during sodium adsorption. These results suggest favorable electrochemical performance, effective charge transfer, and structural stability of g-C₃N₄ is a promising SIB anode material.</div></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":"154 ","pages":"Article 112192"},"PeriodicalIF":4.3,"publicationDate":"2025-03-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143592516","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":"Fast synthesis of Co₃O₄-MXene nanocomposites via microwave assistance for energy storage applications","authors":"P.E. Lokhande ,&nbsp;Vishal Kadam ,&nbsp;Chaitali Jagtap ,&nbsp;Udayabhaskar Rednam ,&nbsp;Narendra Lakal ,&nbsp;Bandar Ali Al-Asbahi","doi":"10.1016/j.diamond.2025.112191","DOIUrl":"10.1016/j.diamond.2025.112191","url":null,"abstract":"<div><div>The present study introduces a Co₃O₄ and Ti₃C₂Tₓ nanocomposite, synthesized via an ultrafast microwave-assisted method for electrochemical energy storage applications. Morphological and structural analyses indicated the formation of a nanoflower-like Co₃O₄-MXene nanocomposite, which is advantageous for the swift and efficient diffusion of electrolytes, thereby enhancing electrochemical performance. The growth of Co₃O₄ in a layered structure enhances ion diffusion. The Co₃O₄-MXene nanocomposite demonstrated a maximum specific capacitance of 868 F g⁻¹ at a current density of 1 A g⁻¹, along with excellent rate capability and cyclic stability. Furthermore, the assembled all solid-state asymmetric supercapacitor (ASC) exhibited an energy density of 10.41 Wh kg⁻¹ at a power density of 2500 W kg⁻¹, along with remarkable cycling stability, preserving 97.6 % of its initial capacitance after 5000 cycles. The obtained results demonstrate the significant improvement in electrochemical performance of Co₃O₄ due to addition of Ti₃C₂Tₓ.</div></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":"154 ","pages":"Article 112191"},"PeriodicalIF":4.3,"publicationDate":"2025-03-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143592515","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":"Simulation of the mechanical properties of crystalline diamond nanoparticles with an amorphous carbon shell","authors":"Gonzalo García-Vidable ,&nbsp;Nicolás Amigo ,&nbsp;Francisco E. Palay ,&nbsp;Rafael I. González ,&nbsp;Franco Aquistapace ,&nbsp;Eduardo M. Bringa","doi":"10.1016/j.diamond.2025.112188","DOIUrl":"10.1016/j.diamond.2025.112188","url":null,"abstract":"<div><div>The mechanical behavior of core/shell nanoparticles (CS-NPs) with a cubic diamond crystalline core and an amorphous carbon shell was investigated through molecular dynamics simulations using indentation tests. Different CS-NPs were considered, all with a 10 nm core diameter but varying shell thicknesses ranging from 0.0 to 6.5 nm. Indentation revealed a similar elastic response followed by plastic deformation. Increasing shell thickness resulted in a softening effect, with reductions in both maximum and flow contact stress. The MultiSOM machine learning algorithm was used to detect the evolution of several phases in the initially cubic-diamond NP core. Analysis of the plastic deformation mechanisms revealed dislocation nucleation and amorphization within the core, pushing atoms at the core-shell interface and inducing shear transformation zones, which did not evolve into shear bands crossing the shell as observed in other amorphous materials. The degree of strain localization in the amorphous shell increased with shell thickness. Therefore, as shell thickness increased, amorphous shell deformation accommodated a larger fraction of the strain, decreasing dislocation nucleation but allowing more extensive amorphization in the core, with no dislocations at large strain for the thickest shell studied. These results highlight the key role of amorphous shell thickness in determining the elastic and plastic deformation behavior of CS-NPs. Shell thickness is a critical factor in both the onset of plasticity and the nature of deformation mechanisms.</div></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":"154 ","pages":"Article 112188"},"PeriodicalIF":4.3,"publicationDate":"2025-03-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143592517","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":"The structural, wettability, thermal, and electromagnetic irradiation shielding characteristics of acrylic polymer/graphene and acrylic polymer/graphene/carbon fiber hybrid polymers","authors":"Seenaa I. Hussein ,&nbsp;Ansam Adnan Hashim ,&nbsp;Saif M. Jasim ,&nbsp;Nadia A. Ali ,&nbsp;Ismat H. Ali ,&nbsp;Mohamed Rashad ,&nbsp;Alaa M. Abd-Elnaiem","doi":"10.1016/j.diamond.2025.112190","DOIUrl":"10.1016/j.diamond.2025.112190","url":null,"abstract":"<div><div>The polymer coating protects materials from failure due to environmental changes and improves their stability and performance towards electromagnetic radiation shielding. In the current investigation, acrylic polymer (AP) was coated with varied ratios of graphene (GR) nanoparticles or co-coated with GR and 5 wt% carbon fiber (CF) via the casting method. The FTIR and SEM results demonstrated excellent coating and interaction between AP, GR, and CF. The water contact angle increased from 45.5° for pure AP to 55.8° and 68.4° for AP/2wt%GR and AP/GR/5wt%CF, respectively. The thermal conductivity was increased from 0.226 Wm⁻¹ K⁻¹ for AP to 0.268 Wm⁻¹ K⁻¹ and 0.344 Wm⁻¹ K⁻¹ for AP/2wt%GR and AP/GR/5wt%CF, respectively. The AP/GR composites and AP/GR/CF hybrid composites outperformed AP in terms of electromagnetic irradiation shielding efficiency, which improved with frequency. Coating with GR and GR/CF increased the relative permittivity, electrical conductivity, F-factor, and other dielectric constants, but decreased as the frequency of the applied AC voltage increased. The synthesized AP/GR/CF hybrid composites may be suitable for various technologies i.e. telephone microwave, TV image transmission, and weather radar.</div></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":"154 ","pages":"Article 112190"},"PeriodicalIF":4.3,"publicationDate":"2025-03-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143578577","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":"Friction reduction and wear mechanisms of Si-DLC film in humid environment: A ReaxFF MD study","authors":"Haibo Sun,&nbsp;Zhuan Li,&nbsp;Ding Wang,&nbsp;Hao Zhou","doi":"10.1016/j.diamond.2025.112186","DOIUrl":"10.1016/j.diamond.2025.112186","url":null,"abstract":"<div><div>This work revealed the friction reduction and wear mechanism of Si-DLC film in humid environment under varying loads and temperatures, utilizing reactive force field molecular dynamics (ReaxFF MD). The results show that Si-OH groups generated by the tribochemical reaction can promote water-lubricated film formed, which significantly reducing the friction force of the tribosystem. Under low loads, Si-DLC film undergo chemical oxidation wear, where the bonds between Si atoms tend to fracture first, while the C and Si atoms are bridged first by O atoms through oxidation and ultimately bridge bonds fractured to realize wear. Increasing load, the chemical wear is transformed into mechanical wear with high wear. Additionally, high temperature reduces the friction force of the tribosystem by increasing the low-shear strength structure of Si-DLC film, but this causes high wear of Si-DLC film.</div></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":"154 ","pages":"Article 112186"},"PeriodicalIF":4.3,"publicationDate":"2025-03-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143578576","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":"Imaging neutron radiation-induced defects in single-crystal chemical vapor deposition diamond at the atomic level","authors":"Jialiang Zhang ,&nbsp;Futao Huang ,&nbsp;Shuo Li ,&nbsp;Guojun Yu ,&nbsp;Zifeng Xu ,&nbsp;Lifu Hei ,&nbsp;Fanxiu Lv ,&nbsp;Aidan Horne ,&nbsp;Peng Wang ,&nbsp;Ming Qi","doi":"10.1016/j.diamond.2025.112189","DOIUrl":"10.1016/j.diamond.2025.112189","url":null,"abstract":"<div><div>Diamond's exceptional properties make it highly suited for applications in challenging radiation environments. Understanding radiation-induced damage in diamond is crucial for enabling its practical applications and advancing materials science. However, direct imaging of radiation-induced crystal defects at the atomic to nanometer scale remains rare due to diamond's compact lattice structure. Here, we report the atomic-level characterization of crystal defects induced by high-flux fast neutron radiation (up to 3 × 10¹⁷ <!-->n/cm²) in single-crystal chemical vapor deposition diamonds. Through Raman spectroscopy, the phase transition from carbon sp³ to sp² hybridization was identified, primarily associated with the formation of dumbbell-shaped interstitial defects, which represent the most prominent radiation-induced defects. Using electron energy loss spectroscopy and aberration-corrected transmission electron microscopy, we observed a clustering trend in defect distribution, where sp²-rich clusters manifested as dislocation cluster structures with a density up to 10¹⁴ cm⁻². Lomer-Cottrell junctions with a Burgers vector of 1/6⟨110⟩ were identified, offering a possible explanation for defect cluster formation. Radiation-induced point defects were found to be dispersed throughout the diamond lattice, highlighting the widespread nature of primary defect formation. Vacancy defects, along with ⟨111⟩ and ⟨100⟩ oriented dumbbell-shaped interstitial defects induced by high-dose neutron irradiation, were directly imaged, providing microscopic structural evidence that complements spectroscopic studies of point defects. Dynamical simulations combined with an adiabatic recombination-based crystal damage model, provided insights into the correlation between irradiation dose and resulting crystal damage. These findings advance our understanding of neutron-induced radiation damage mechanisms in diamond and contribute to the development of radiation-resistant diamond materials.</div></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":"154 ","pages":"Article 112189"},"PeriodicalIF":4.3,"publicationDate":"2025-03-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143592514","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":"Printable FET sensors with using GNH/MnO2 as channel material for non-enzymatic detection of bilirubin","authors":"Duy Hai Bui ,&nbsp;Thi Thu Vu ,&nbsp;Benoit Piro ,&nbsp;Thi Thanh Ngan Nguyen","doi":"10.1016/j.diamond.2025.112187","DOIUrl":"10.1016/j.diamond.2025.112187","url":null,"abstract":"<div><div>The accurate detection of bilirubin biomarker is vital for diagnosis of liver diseases. In this study, a novel field-effect-transistor sensor (FET) using aminated reduced graphene oxide flakes (GNH) decorated with manganese dioxide (MnO₂) as channel material has been introduced. The channel material (GNH/MnO₂) was first prepared via in-situ chemical reduction of Mn ions on the aminated reduced graphene oxide flakes, then formulated in ink solution, and finally printed on the channel of the device using extrusion printing method. The results showed the growth of needle-like MnO₂ nanostructure (firmly anchored on graphite flakes) which can act as an excellent catalyst for the oxidation reaction of bilirubin in the later sensing tests. Upon the addition of the targeted molecule (bilirubin), the charge neutrality point was significantly shifted when GNH/MnO₂ was used as the channel material (+25 mV) whereas this point was just slightly shifted (+0.1 mV) when MnO₂ was not introduced. The use of extrusion printing technique has also provided us with a conventional approach to produce low-cost devices with good reproducibility. The as-prepared FET sensors were able to detect bilirubin with a limit of detection (LOD) as low as 10⁻¹¹ M with good repeatability (relative standard deviation, RSD = 2.64 %). This research has demonstrated the potential application of printable sensing devices integrated with functional nanomaterials as advanced diagnostic tools.</div></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":"154 ","pages":"Article 112187"},"PeriodicalIF":4.3,"publicationDate":"2025-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143601277","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":"Microstructural, mechanical and tribological performances of DLC/CrN multilayer films with different modulation period","authors":"Yanchao Zhao,&nbsp;Feng Xu,&nbsp;Liu Yuan,&nbsp;Wenxuan Zhao,&nbsp;Hailong Zhang,&nbsp;Dunwen Zuo","doi":"10.1016/j.diamond.2025.112163","DOIUrl":"10.1016/j.diamond.2025.112163","url":null,"abstract":"<div><div>Multilayer structure design is an effective method to improve the mechanical and tribological properties of hard films. In this work, diamond-like carbon (DLC)/CrN multilayer composite films with varying modulation periods were successfully deposited on 35Cr2Ni4MoA steel and Si substrates using unbalanced magnetron sputtering, and the microstructure, mechanical and tribological performances of DLC/CrN multilayer composite films were analyzed detailedly. SEM and TEM characterization confirmed that the DLC/CrN multilayer composite films consist of alternating amorphous DLC layers and crystalline CrN layers. The intensity of the (111) diffraction peaks in DLC multilayer composite film exhibited a varying degree of reduction, and the 2θ positions of the (111) and (200) diffraction peaks showed a slight rightward shift. Raman analysis shown that the modulation period had a negligible impact on the sp³ hybridized carbon content of DLC/CrN multilayer composite films. Reduced residual stress and enhanced toughness by designing multilayer structural with modulation periods. As the modulation period decreased, the hardness and elastic modulus of DLC multilayer composite films increased. The tribological performances indicated that the primary wear mechanism between DLC/CrN multilayer composite films and Si₃N₄ ball in an atmospheric environment was abrasive wear, and film M2 exhibited the best tribological performance. Compared to single-layer DLC films, the residual stress of DLC/CrN multilayer composite films has been reduced by more than half, and the fracture toughness and wear rate have been significantly improved.</div></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":"154 ","pages":"Article 112163"},"PeriodicalIF":4.3,"publicationDate":"2025-03-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143578393","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":"Uniformly dispersed Co2P nanoparticles decorated hollow carbon spheres used as anode for sodium-ion batteries with superior long-term performance","authors":"Hui Ao,&nbsp;Weiguo Yao,&nbsp;Yanan Gong,&nbsp;Kaifeng Yu,&nbsp;Ce Liang","doi":"10.1016/j.diamond.2025.112170","DOIUrl":"10.1016/j.diamond.2025.112170","url":null,"abstract":"<div><div>Utilizing a straightforward two-step hydrothermal approach, ZIF-67 is employed as a sacrificial template to effectively synthesize a highly efficient and stable Co₂P@HCS composite material for sodium ion storage, wherein Co₂P nanoparticles are uniformly distributed on the surface of hollow carbon spheres (HCS). The composite material possesses a distinctive multi-polar hollow architecture, integrating the synergistic benefits of its exterior Co₂P phase and interior HCS. CO₂P demonstrates considerable potential for sodium storage, and the hollow carbon spheres facilitates enhanced charge transfer and offer superior stability, effectively accommodating the volume variation of the Co₂P phase during the cycling process. Experimental outcomes reveal that the Co₂P@HCS electrode exhibits exceptional sodium storage performance. For instance, following 200 cycles at a current density of 250 mAh g⁻¹, the material achieves a capacity of 262.5 mAh g⁻¹; furthermore, even after 3000 cycles at a current density of 2500 mAh g⁻¹, it sustaines a capacity of 109.8 mAh g⁻¹. This synthetic method holds significant potential in the preparation of MOFs (metal-organic frameworks) and metal phosphide-based carbon composite materials, particularly for applications in energy storage.</div></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":"154 ","pages":"Article 112170"},"PeriodicalIF":4.3,"publicationDate":"2025-03-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143551992","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":"Moiré-diamond formed via interlayer covalent transition in twisted multilayer graphene under compression","authors":"Yaomin Li,&nbsp;Bin Zhang","doi":"10.1016/j.diamond.2025.112161","DOIUrl":"10.1016/j.diamond.2025.112161","url":null,"abstract":"<div><div>Moiré lattice reconstruction and interlayer covalent transition in twisted multilayer graphene under uniaxial compression is investigated by density functional theory (DFT). Results show that the Moiré superlattice undergoes local rotational reconstruction amidst in-plane anisotropic strain induced by perpendicular pressure, coupled with shear effects at Moiré interference regions, prompting interlayer charge redistribution, which triggers a covalent bonding transition and forms a <em>sp</em>³ hybridized phase with Moiré periodicity, Moiré-diamond (<em>m</em>-dia). The <em>m</em>-dia exhibits a modulus, comparable to diamond, displays anisotropic characteristics, theoretical hardness up to 90.6 GPa, with tensile strength reaching 88.5 GPa. Meanwhile, large-scale molecular dynamics simulations reveal the coexistence of brittleness and ductility, attributed to pre-existing stress concentrated at Moiré periodic boundaries and the propagation of localized structural collapse. Evaluation of electrical properties confirms <em>m</em>-dia as a semiconductor, boasting an indirect bandgap of 5.44 eV (HSE06). These findings redefine the mechanical and electrostatic potential of Moiré-engineered superlattices, offering insight into how twist and pressure drive novel lattice architectures and functional properties in carbon systems.</div></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":"154 ","pages":"Article 112161"},"PeriodicalIF":4.3,"publicationDate":"2025-03-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143578575","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}