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Nanoscale Strain Evolution and Grain Boundary-Mediated Defect Sink Behavior in Irradiated SiC: Insights from N-PED and DFT

Research Abstract

Understanding irradiation-induced strain in silicon carbide (SiC) is essential for designing radiation-tolerant ceramic materials. However, conventional methods often fail to resolve nanoscale strain gradients, especially in polycrystalline forms. In this study, we employ nano-beam precession electron diffraction (N-PED) to perform high-resolution, multi-directional strain mapping in both single-crystal 4H-SiC and polycrystalline α-SiC subjected to helium and hydrogen ion irradiation. The high-resolution X-ray diffraction (HR-XRD) simulations of He + H irradiated single-crystal 4H-SiC closely match the strain profiles obtained from N-PED, demonstrating the reliability and accuracy of the N-PED method. In He-irradiated polycrystalline α-SiC at high temperatures, a bubble-depleted zone (BDZ) near the grain boundary (GB) reveals that GBs act as active sinks for irradiation-induced defects. N-PED further shows strain amplification localized at the GBs, reaching up to ∼2.5 %, along with strain relief within the BDZ. To explain this behavior, density functional theory (DFT) calculations of binding and migration energies indicate a strong tendency for Si, C, and He atoms to segregate toward the GB core. This segregation reduces the availability of vacancies to accommodate He atoms and leads to local strain relaxation near the GB. Furthermore, first-principles tensile simulations reveal that Si and C interstitials mitigate He-induced GB embrittlement. Charge density and DOS analyses link this effect to the bonding characteristics between point defects and neighboring atoms at GB. These insights underscore the importance of grain boundary engineering in enhancing radiation tolerance of SiC for nuclear and space applications.

Research Authors
N N. Daghbouj, A.T. AlMotasem, J. Duchoň, B.S. Li, M. Bensalem, F. Bahadur, F. Munnik, Xin Ou, A. Macková, W.J. Weber, T. Polcar
Research Date
Research Department
Research Journal
Acta Materialia
Research Pages
121739
Research Publisher
Elsevier
Research Vol
303
Research Website
https://www.sciencedirect.com/science/article/pii/S1359645425010262
Research Year
2026

Deep-strong tunable plasmon–exciton coupling utilizing Ag–Si core–shell combined with WS2 monolayer for quantum optics applications

Research Abstract

In close proximity to quantum emitters (QEs), plasmonic nanoparticles (NPs) facilitate energy exchange with the QEs, which is known as plasmon–exciton coupling. The strong coupling regime, associated with Rabi splitting, is crucial for advanced nanophotonic devices, including solar cells, single-photon nonlinear optics, and nanolasers. Recently, high refractive index semiconductor NPs (typically Si NPs) have emerged for designing strongly coupled systems. However, their large mode volumes of magnetic Mie resonances have limited their success in achieving strong coupling. This study investigates the plasmon–exciton coupling between an Ag–Si core–shell and a monolayer QE of WS2 (Ag–Si–WS2 system) in air and water environments. Here, we compare the coupling dynamics of the hybrid Ag–Si–WS2 system to that of the Si–WS2 system as a benchmarking system. Employing Mie’s theory of core–shell scattering, in conjunction with Maxwell–Garnett effective medium theory, we analyze the optical responses of both configurations. Then, we calculate the Rabi splitting frequency for each system to identify the coupling regime. Our results suggest that the Ag–Si–WS2 system can achieve a deep-strong coupling regime when the Ag core radius is less than 30 nm, with enhanced coupling strength in water compared to air. Conversely, the Si–WS2 system does not achieve strong coupling in either medium. The hybrid modes in Ag–Si–WS2 demonstrate remarkable symmetrical spectral characteristics compared to the asymmetric spectral line shape observed in the Si–WS2 system. The findings suggest avenues for utilizing the plasmon–exciton strong coupling in the Ag–Si–WS2 system to enhance optoelectronic and quantum electronic devices.

Research Authors
Mohamed Mahmoud, AT AlMotasem, MI Abd-Elrahman, Nagih M Shaalan, Mohamed Rashad and Hesham Fares
Research Date
Research Department
Research Journal
The Journal of Chemical Physics
Research Pages
094703
Research Publisher
AIP Publishing
Research Vol
163
Research Website
https://pubs.aip.org/aip/jcp/article/163/9/094703/3361130
Research Year
2025

Exploring Solute Segregation in Sputtered W-10 at.% M (M= Ti, Ag, and Ta): Experimental Insights and Atomistic Modeling

Research Abstract

In the literature, many studies have reported Ti, Ag, and Ta significantly improve the thermal stability of nanocrystalline NC-W for high-temperature applications. However, their segregation behavior and impact on the mechanical properties of NC-W remain poorly understood. This study investigates the segregation behavior and its effects on the mechanical properties of W-M binary alloys (where M represents Ti, Ag, or Ta). Advanced transmission electron microscopy techniques and atomistic modeling are utilized for a comprehensive analysis. After high-temperature annealing, distinct behaviors are observed for each alloying element. Ti and Ag exhibit heterogeneous segregation in NC-W, resulting in solute-depleted/enriched grain boundaries (GBs). Conversely, Ta atoms form a solid solution without forming clusters. Hybrid Monte Carlo (MC)/molecular dynamics (MD) simulations support and elucidate these …

Research Authors
AT AlMotasem, N Daghbouj, T Huminiuc, J Vesely, M Karlik, M Callisti, X Zhang, T Polcar
Research Date
Research Department
Research Journal
Materialia
Research Pages
102346
Research Publisher
Elsevier
Research Vol
39
Research Website
https://www.sciencedirect.com/science/article/pii/S2589152925000134
Research Year
2025

Experimental and theoretical optical characterization of a relatively simple organic molecule incorporating biphenyl, methacrylate, trimethylsilyl acetylene, and liquid crystal

Research Abstract

This research focuses on the characterization of a simple organic molecule incorporating biphenyl, methacrylate,
trimethylsilyl acetylene, and liquid crystal compounds. Extensive analysis of the molecule’s physical and optical
properties, including refractive index, extinction coefficient, dielectric constant, and conductivity, was conducted.
Complementary TD-DFT computations validated the experimental findings. The molecule exhibited
intriguing behavior in terms of extinction coefficient and refractive index, showing an initial increase followed by
a decrease with increasing photon energy. CASTEP/DFT simulations confirmed these results. The molecule
demonstrated surfactant properties, indicated by its increasing dielectric constant and optical conductivity,
suggesting enhanced charge transfer and energy storage potential. Additionally, the study investigated the
impact of flexible spacer length on organic compounds, revealing that shorter spacers improve refractive index,
extinction coefficient, and optical conductivity, indicating enhanced light absorption and bending capabilities.
The observed differences in optical values between compounds with different spacer lengths can be attributed to
factors such as molecular packing, dipole moment, molecular orientation, and light interactions. Furthermore,
the removal of the TMS group from the main compound impacted the optical properties by influencing molecular
arrangement, electronic states, and energy levels. These findings provide valuable insights for the design of
materials with tailored optical properties.

Research Authors
Amina A. Abozeed, Ahmed F. Al-Hossainy , Osamu Tsutsumi , Osama Younis
Research Date
Research Department
Research Journal
Optical Materials
Research Pages
115324
Research Vol
151
Research Year
2024

Exploring the multi-state photoluminescence of a thermally stable and liquid crystalline organic molecule

Research Abstract

The ability of materials to exhibit efficient fluorescence in both solution and aggregated states opens up new
possibilities for their application in areas where both solution-based and solid-state emissions are essential. In
this study, we developed a luminescent molecule and conducted investigations into its thermal stability, liquid
crystal properties, absorption, and emission behavior. The studied material possesses a simple molecular
structure and demonstrates high thermal stability and liquid crystallinity. It also exhibits high emission quantum
yield in various states, including crystals, liquid crystals, and liquids, while maintaining stable emission even at
high temperatures. The molecule also emitted blue linearly polarized light. This unique combination of features
can be attributed to factors such as the rigidity of the molecular structure, the intermolecular interactions of the
fluorophore, and the presence of specific functional groups that enhance both thermal stability and emission
behavior. The molecule’s unique properties have significant potential for various applications in optoelectronics,
sensors, displays, and photonics, with a particular emphasis on organic light-emitting diodes (OLEDs) and
photovoltaics.

Research Authors
Amina A. Abozeed , Hussain Sami , Ahmed F. Al-Hossainy , Osamu Tsutsumi , Osama Younis
Research Date
Research Department
Research Journal
Journal of Luminescence
Research Pages
120523
Research Rank
269
Research Year
2024

Influence of alkyl chain length and bromine substitution on thermal, photophysical, and optical properties of biphenyl luminescent molecules

Research Abstract

This study investigates a series of bromine-substituted alkoxy biphenyl derivatives to explore their potential as
luminescent and optical materials for applications in display technologies, sensors, and photonic devices. Four
compounds were synthesized, including 5-Br, 6-Br, 7-Br, and a comparative non-halogenated molecule 6-H. The
findings reveal that the bromine-substituted derivatives exhibit enhanced thermal stability as the alkoxy chain
length increases, though none of the compounds displayed liquid crystalline phases, likely due to molecular
flexibility and steric hindrance from the bromine atoms. Photophysical studies showed that the compounds
exhibit tunable emission colors ranging from green to blue, depending on the side chain length and the presence
or absence of bromine. Importantly, the introduction of bromine was found to enhance the photophysical
properties, including increased quantum yields and longer emission lifetimes, compared to the non-halogenated
analog. Moreover, these luminescent molecules can maintain strong fluorescence both in solution and when
forming aggregates. Furthermore, the optical properties, such as dielectric constant, extinction coefficient,
refractive index, and optical conductivity, were thoroughly examined. The results indicate that structural variations,
including alkyl chain length and bromine substitution, significantly influence the capability of these
materials to store and dissipate electrical energy. Their strong optical responses, high energy storage capabilities,
and sensitivity to structural modifications suggest that the studied materials have substantial potential for applications
in energy storage, sensing, optoelectronics, and non-linear optics. These findings offer important
guidelines for the rational design of multifunctional luminescent and optical materials, representing a significant
step forward in the development of practical applications of smart materials and advanced photonic devices.

Research Authors
Hussain Sami , Amina A. Abozeed , Osamu Tsutsumi , Xinchun Yang , Osama Younis
Research Date
Research Department
Research Journal
Optical Materials
Research Pages
116533
Research Publisher
Elsevier
Research Vol
159
Research Year
2024

Application of the new edge filters of aeromagnetic data to detect the subsurface structural elements controlling the mineralization in the Barramiya area, Eastern Desert of Egypt

Research Abstract

The Barramiya region holds significant importance within the Mubarak-Hamash block because of its substantial gold mining activities. The primary aim of this research is to locate the structural framework of Barramiya, a subject that has not been previously investigated. This will have an impact on the mineralization in the area. To address this issue, we have employed various analytical techniques, namely the theta (TM), tilt angle of the gradient amplitude (TAHG), second normalized gradient amplitude (STDX), gradient amplitude of NTilt (THGNTilt), logistic function of the gradient amplitude (LTHG), and gradient amplitude-based edge detection (THGED). These techniques have been applied to aeromagnetic data with the purpose of delineating the structural features of the studied region. The depth of structures in the area has also been determined through the utilization of the tilt angle-based approach. The majority of magnetic sources in the region exhibit a depth that is less than 500 m. The findings obtained in this study indicate that the edge detection filters utilized in this research can simultaneously detect the boundaries of buried geological bodies with different depths. The findings additionally indicate that the N-S, NE-SW, and NW-SE directions have significant influence and control on mineralization in the Barramiya region.

Research Authors
Mohamed Abdelrady, Luan Thanh Pham, Ahmed Mohamed, Saad S. Alarifi, Van Hao Duong, Musaab A.A. Mohammed
Research Date
Research Department
Research Journal
Journal of King Saud University - Science
Research Pages
103539
Research Publisher
Journal of King Saud University - Science
Research Rank
Q1
Research Vol
36
Research Website
https://www.sciencedirect.com/science/article/pii/S1018364724004518
Research Year
2024

Integrated Aeromagnetic and Remote Sensing Analysis for Structural Mapping in the El-Barramiya-Dungash Region, Egypt.

Research Abstract
The El-Barramiya-Dungash region in Egypt's Central Eastern Desert, is very rich in minerals and metals that has a significant part posting the economy of the country. This study integrates aeromagnetic data with textural analysis of ALOS PALSAR data to map structural features of the El-Barramiya-Dungash region. We apply some edge detecting techniques like the modified theta map (MTM), tilt angle of the horizontal gradient (TAHG), horizontal gradient of the second tilt derivative (HGSTDR), fast sigmoid detector (FS), enhanced horizontal gradient amplitude (EHGA), and balanced gradient amplitude (BHG) to aeromagnetic data to identify the underlying structures that are concealed beneath geological formations of the area. The findings show that all methods are able to give high resolution results, but utilizing the TAHG, FS, EHGA and BHG can avoid creating false edges. Four main tectonic trends including NNE-SSW, NE-SW, NW-SE, N-S and E-W are identified by analyzing the lineaments obtained from filtered aeromagnetic maps statistically. In addition, we also apply the Euler deconvolution (EUL) method to aeromagnetic anomalies of the area, where the results show that most magnetic structures are located between 123 and 850 m under the surface. Textural analysis, employing techniques such as Second Moment and Dissimilarity, effectively differentiated lithologies and delineated prominent structural trends, coinciding with aeromagnetic data findings. The findings also show that the determined lineaments according to Egypt's tectonic structure, correlate to the Gulf of Aqaba, Najd fault system, and Nubian trend (East African trend). These findings demonstrate the significant potential of the applied techniques for enhancing geological understanding and guiding future mineral exploration efforts.
Research Authors
Mohamed Abdelrady, Luan Thanh Pham, Ferenc Molnár, Ali Shebl
Research Date
Research Department
Research Journal
Remote Sensing Applications: Society and Environment
Research Pages
101716
Research Publisher
Remote Sensing Applications: Society and Environment
Research Rank
Q1
Research Vol
39
Research Website
https://www.sciencedirect.com/science/article/pii/S2352938525002691
Research Year
2025

Potential Application of Origanum Majorana Stabilized Silver Nanoparticles for coating of Urinary catheter.

Research Abstract

Introduction: Urinary tract infections related to catheters are one of the most common urinary infections and can affect patient outcomes. Hence, coating urinary catheters is an important issue against several resistant bacterial pathogens that can form a resistant biofilm. This study examined the antibacterial and antibiofilm properties of the coated catheter with green silver nanoparticles (AgNPs) made from Origanum majorana.

Methods: Aloe Vera, Ocimum basilicum, Matricaria chamomilla, Foeniculum vulgare, Glycyrrhiza glabra, Origanum majorana, Urtica urens, Salvia Rosmarinus, and Salvia officinalis hydro-alcoholic extracts were prepared and tested for their antibacterial activities utilizing the agar well diffusion technique. Furthermore, O. majorana extract was tested against biofilm formation using a microtiter plate assay. UPLC-ESI-Q-TOF was used for the profiling and tentative identification of biological compounds in the O. majorana extract. O. majorana was used to prepare AgNPs-MARJ, which were characterized for their size, charge, and shape. Further, AgNPs-MARJ were used to coat two types of urinary catheters. The coated catheters were tested for their resistance to bacterial biofilm formation and compared with non-coated catheters.

Results and discussion: Initial antimicrobial screening tests showed that O. majorana extracts presented a significant (p<0.05; ANOVA/Tukey) antibacterial activity against the studied species of bacteria compared to the other plant extracts. O. majorana extract showed MIC value of 35.0 mg/mL for E. coli, Pseudomonas aeruginosa and K. pneumoniae and displayed the highest antibiofilm activity at 100 mg/mL. LC-MS analysis tentatively identified the presence of quinic acid and flavonoid-based constituents like apigenin which contribute to the antibiofilm activity. AgNPs-MARJ were efficiently prepared with a size and charge of 111.5 nm and -19.66 mV, respectively. The coated urinary catheters showed a significant (p<0.05) decrease in Pseudomonas aeruginosa biofilm formation compared to control non-coated catheters.

Research Authors
Osamah Al Rugaie, Mustafa R Abdulbaqi, Amal W Danial, Hamdoon A Mohammed, Mansour Alsharidah, Hesham M Tawfeek, Ahmed A H Abdellatif
Research Date
Research Member
Research Pages
2941-2957
Research Publisher
Dove Press
Research Website
https://doi.org/10.2147/dddt.s512320
Research Year
2025

Comprehensive study of optical, photocatalytic and dielectric properties of Cd0.40Mn0.60ZnO2 annealed nanocomposites

Research Abstract

The structural, optical, photocatalytic and dielectric properties of Cd0.40Mn0.60ZnO2 annealed nanocomposites prepared by Hydrothermal and subsequently annealed at temperatures between 200 °C and 600 °C. The particle size, crystallite size, and inter-plane separation were all enlarged with increased Tann at 600 °C and electrical dielectric loss increased. The specific surface area and photocatalytic activity were maximized, obtaining in this case a rate of degradation of 2 × 10-4s-1 at 400 °C. The lowest band gap = 1.55 eV was observed at 400 °C signifying enhanced optical absorption. The optical and dielectric properties exhibited a non-monotonic behavior: absorbance, optical dielectric loss, carrier density, dielectric constant, ac conductivity and Fill-factor, increased to the maximum values at 300 °C followed by a decrease. The dielectric constant (3.22), single and dispersion energies (10.58 eV …

Research Authors
Mansour Mohamed, A Sedky, Abdullah F Al-Naim, Abdullah Almohammedi, N Afify
Research Date
Research Department
Research Journal
Scientific Reports
Research Pages
15524
Research Publisher
Nature Publishing Group UK
Research Vol
15
Research Website
https://www.nature.com/articles/s41598-025-97449-7
Research Year
2025
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