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Keywords = nanocrystalline Si

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23 pages, 16399 KiB  
Article
Design and Implementation of a Full SiC-Based Phase-Shifted Full-Bridge DC-DC Converter with Nanocrystalline-Cored Magnetics for Railway Battery Charging Applications
by Fatih Enes Gocen, Salih Baris Ozturk, Mehmet Hakan Aksit, Gurkan Dugan, Benay Cakmak and Caner Demir
Energies 2025, 18(15), 3945; https://doi.org/10.3390/en18153945 - 24 Jul 2025
Viewed by 256
Abstract
This paper presents the design and implementation of a high-efficiency, full silicon carbide (SiC)-based center-tapped phase-shifted full-bridge (PSFB) converter for NiCd battery charging applications in railway systems. The converter utilizes SiC MOSFET modules on the primary side and SiC diodes on the secondary [...] Read more.
This paper presents the design and implementation of a high-efficiency, full silicon carbide (SiC)-based center-tapped phase-shifted full-bridge (PSFB) converter for NiCd battery charging applications in railway systems. The converter utilizes SiC MOSFET modules on the primary side and SiC diodes on the secondary side, resulting in significant efficiency improvements due to the superior switching characteristics and high-temperature tolerance inherent in SiC devices. A nanocrystalline-cored center-tapped transformer is optimized to minimize voltage stress on the rectifier diodes. Additionally, the use of a nanocrystalline core provides high saturation flux density, low core loss, and excellent permeability, particularly at high frequencies, which significantly enhances system efficiency. The converter also compensates for temperature fluctuations during operation, enabling a wide and adjustable output voltage range according to the temperature differences. A prototype of the 10-kW, 50-kHz PSFB converter, operating with an input voltage range of 700–750 V and output voltage of 77–138 V, was developed and tested both through simulations and experimentally. The converter achieved a maximum efficiency of 97% and demonstrated a high power density of 2.23 kW/L, thereby validating the effectiveness of the proposed design for railway battery charging applications. Full article
(This article belongs to the Special Issue Advancements in Electromagnetic Technology for Electrical Engineering)
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15 pages, 3759 KiB  
Article
Glass-Forming Ability and Crystallization Behavior of Mo-Added Fe82−xSi4B12Nb1MoxCu1 (x = 0–2) Nanocrystalline Alloy
by Hyun Ah Im, Subong An, Ki-bong Kim, Sangsun Yang, Jung woo Lee and Jae Won Jeong
Metals 2025, 15(7), 744; https://doi.org/10.3390/met15070744 - 1 Jul 2025
Viewed by 428
Abstract
This study investigates the effects of molybdenum (Mo) additions on the crystallization behavior and soft magnetic properties and of Fe82-xSi4B12Nb1MoxCu1 (x = 0–2) nanocrystalline alloys. Molybdenum enhances glass-forming ability (GFA) and magnetic [...] Read more.
This study investigates the effects of molybdenum (Mo) additions on the crystallization behavior and soft magnetic properties and of Fe82-xSi4B12Nb1MoxCu1 (x = 0–2) nanocrystalline alloys. Molybdenum enhances glass-forming ability (GFA) and magnetic properties by increasing negative mixing enthalpy (Hmix), mixing entropy (Smix), and atomic size mismatch (δ), which stabilize the amorphous phase. X-ray diffraction (XRD) analysis shows that Mo addition improves amorphous phase stability, further enhancing GFA. The simultaneous addition of Mo and Nb increases mixing entropy, promotes nucleation rates, and creates favorable conditions for optimizing nanocrystallization. Upon annealing, this optimized microstructure demonstrated low coercivity and high permeability. Notably, the Fe80Si4B12Nb1Mo2Cu1 ribbon, annealed at 470 °C for 10 min, exhibited exceptional soft magnetic properties, with a coercivity of 4.54 A/m, a maximum relative permeability of 48,410, and a saturation magnetization of 175.24 emu/g. High-resolution transmission electron microscopy (TEM) revealed an average crystal size of 18.16 nm. These findings suggest that Fe82-xSi4B12Nb1MoxCu1 (x = 0–2) nanocrystalline alloys are suitable for advanced electromagnetic applications pursuing miniaturization and high efficiency. Full article
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20 pages, 2331 KiB  
Article
Design of a Piezoelectrically Actuated Ultrananocrystalline Diamond (UNCD) Microcantilever Biosensor
by Villarreal Daniel, Orlando Auciello and Elida de Obaldia
Appl. Sci. 2025, 15(12), 6902; https://doi.org/10.3390/app15126902 - 19 Jun 2025
Viewed by 1919
Abstract
This work presents the theoretical design and finite element modeling of high-sensitivity microcantilevers for biosensing applications, integrating piezoelectric actuation with novel ultrananocrystalline diamond (UNCD) structures. Microcantilevers were designed based on projections to grow a multilayer metal/AlN/metal/UNCD stack on silicon substrates, optimized to detect [...] Read more.
This work presents the theoretical design and finite element modeling of high-sensitivity microcantilevers for biosensing applications, integrating piezoelectric actuation with novel ultrananocrystalline diamond (UNCD) structures. Microcantilevers were designed based on projections to grow a multilayer metal/AlN/metal/UNCD stack on silicon substrates, optimized to detect adsorption of biomolecules on the surface of exposed UNCD microcantilevers at the picogram scale. A central design criterion was to match the microcantilever’s eigenfrequency with the resonant frequency of the AlN-based piezoelectric actuator, enabling efficient dynamic excitation. The beam length was tuned to ensure a ≥2 kHz resonant frequency shift upon adsorption of 1 pg of mass distributed on the exposed surface of a UNCD-based microcantilever. Subsequently, a Gaussian distribution mass function with a variance of 5 µm was implemented to evaluate the resonant frequency shift upon mass addition at a certain point on the microcantilever where a variation from 600 Hz to 100 Hz was observed when the mass distribution center was located at the tip of the microcantilever and the piezoelectric borderline, respectively. Both frequency and time domain analyses were performed to predict the resonance behavior, oscillation amplitude, and quality factor. To ensure the reliability of the simulations, the model was first validated using experimental results reported in the literature for an AlN/nanocrystalline diamond (NCD) microcantilever. The results confirmed that the AlN/UNCD architecture exhibits higher resonant frequencies and enhanced sensitivity compared to equivalent AlN/Si structures. The findings demonstrate that using a UNCD-based microcantilever not only improves biocompatibility but also significantly enhances the mechanical performance of the biosensor, offering a robust foundation for the development of next-generation MEMS-based biochemical detection platforms. The research reported here introduces a novel design methodology that integrates piezoelectric actuation with UNCD microcantilevers through eigenfrequency matching, enabling efficient picogram-scale mass detection. Unlike previous approaches, it combines actuator and cantilever optimization within a unified finite element framework, validated against experimental data published in the literature for similar piezo-actuated sensors using materials with inferior biocompatibility compared with the novel UNCD. The dual-domain simulation strategy offers accurate prediction of key performance metrics, establishing a robust and scalable path for next-generation MEMS biosensors. Full article
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14 pages, 4930 KiB  
Article
Magnetic Characteristics of FeSiB Cores in Motors Revealed by Experiment and Finite-Element Simulation
by Meng Wang, Long Hou, Wenwei Ju, Yan Ma, Zhongkai Guo, Dianguo Ma, Lanju Liang, Haishun Liu and Weiming Yang
Materials 2025, 18(10), 2325; https://doi.org/10.3390/ma18102325 - 16 May 2025
Viewed by 428
Abstract
Iron core loss (Pcm) is the main source of energy dissipation in motors, primarily affected by the stator material, which necessitates the optimization of soft-magnetic materials. In this work, the magnetic characteristics of FeSiB amorphous alloys and their influence on [...] Read more.
Iron core loss (Pcm) is the main source of energy dissipation in motors, primarily affected by the stator material, which necessitates the optimization of soft-magnetic materials. In this work, the magnetic characteristics of FeSiB amorphous alloys and their influence on motors were systematically investigated via both experiment and finite-element simulation. It was found that the Pcm of the FeSiB core initially decreased significantly during heating but subsequently increased with a further temperature rise. In particular, after annealing at 460 °C for 10 min, the FeSiB core exhibited the lowest Pcm of 0.11 W/kg (50 Hz, 1 T) and 5.45 W/kg (1 kHz, 1 T), which correlated well with the changes in the magnetization. With the help of the finite-element analysis, the low Pcm of the motor using the FeSiB core was further demonstrated, and was closely associated with the dominance of the stator loss. Additionally, the magnetic flux density cloud and the related electromagnetic torque of the motor were comparatively analyzed to unveil the potential advantages of the current FeSiB core. This work provides an important theoretical basis for the design and development of amorphous/nanocrystalline motors. Full article
(This article belongs to the Section Materials Simulation and Design)
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18 pages, 8684 KiB  
Article
Harnessing Nanoplasmonics: Design Optimization for Enhanced Optoelectronic Performance in Nanocrystalline Silicon Devices
by Mohsen Mahmoudysepehr and Siva Sivoththaman
Micromachines 2025, 16(5), 540; https://doi.org/10.3390/mi16050540 - 30 Apr 2025
Viewed by 415
Abstract
Nanoplasmonic structures have emerged as a promising approach to address light trapping limitations in thin-film optoelectronic devices. This study investigates the integration of metallic nanoparticle arrays onto nanocrystalline silicon (nc-Si:H) thin films to enhance optical absorption through plasmonic effects. Using finite-difference time-domain (FDTD) [...] Read more.
Nanoplasmonic structures have emerged as a promising approach to address light trapping limitations in thin-film optoelectronic devices. This study investigates the integration of metallic nanoparticle arrays onto nanocrystalline silicon (nc-Si:H) thin films to enhance optical absorption through plasmonic effects. Using finite-difference time-domain (FDTD) simulations, we systematically optimize key design parameters, including nanoparticle geometry, spacing, metal type (Ag and Al), dielectric spacer material, and absorber layer thickness. The results show that localized surface plasmon resonances (LSPRs) significantly amplify near-field intensities, improve forward scattering, and facilitate coupling into waveguide modes within the active layer. These effects lead to a measurable increase in integrated quantum efficiency, with absorption improvements reaching up to 30% compared to bare nc-Si:H films. The findings establish a reliable design framework for engineering nanoplasmonic architectures that can be applied to enhance performance in photovoltaic devices, photodetectors, and other optoelectronic systems. Full article
(This article belongs to the Special Issue Nanostructured Optoelectronic and Nanophotonic Devices)
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22 pages, 11340 KiB  
Article
Effect of Temperature and Ceramization Atmosphere on the Structure and Microstructure of Boron-Modified SiBOC Materials
by Klaudia Łyszczarz, Piotr Jeleń, Patryk Szymczak and Maciej Sitarz
Materials 2025, 18(8), 1794; https://doi.org/10.3390/ma18081794 - 14 Apr 2025
Viewed by 358
Abstract
Boron-modified ceramic materials derived from polymers (PDC) are the subject of this research. The primary objective is to compare the structure and microstructure of SiBOC materials obtained in varying pyrolysis conditions in comparison to base SiOC materials. The preparation involved a number of [...] Read more.
Boron-modified ceramic materials derived from polymers (PDC) are the subject of this research. The primary objective is to compare the structure and microstructure of SiBOC materials obtained in varying pyrolysis conditions in comparison to base SiOC materials. The preparation involved a number of stages, staring with the hydrolytic polycondensation method, followed by the initial thermal treatment and the final stage—pyrolysis process in argon or argon/hydrogen atmospheres at different temperatures. Bulk SiOC and SiBOC glasses were thoroughly analyzed. Microstructure studies included Scanning Electron Microscopy and Mercury Intrusion Porosimetry. Moreover, to confirm the structure, the research consisted of Fourier-Transform Infrared spectroscopy, Raman spectroscopy, and X-ray diffraction. The conducted research confirmed boron incorporation into the material structure in all samples. A free carbon phase has also been observed in SiBOC glasses, which has been confirmed in Raman spectroscopy measurements. This research indicates that in particular conditions, it is possible to obtain amorphous materials with nanocrystalline inclusions. This paper proves that the introduction of boron increases the porosity of materials and enhances their thermal stability. Full article
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11 pages, 4995 KiB  
Article
Numerical Investigation on Electrothermal Performance of AlGaN/GaN HEMTs with Nanocrystalline Diamond/SiNx Trench Dual-Passivation Layers
by Peiran Wang, Chenkai Deng, Chuying Tang, Xinyi Tang, Wenchuan Tao, Ziyang Wang, Nick Tao, Qi Wang, Qing Wang and Hongyu Yu
Nanomaterials 2025, 15(8), 574; https://doi.org/10.3390/nano15080574 - 10 Apr 2025
Viewed by 421
Abstract
In this work, AlGaN/GaN high-electron-mobility transistors (HEMTs) with a nanocrystalline diamond (NCD)/SiNx trench dual-passivated (TDP) structure were promoted, which demonstrated superior performance with a higher saturation output current (Idss) of 1.266 A/mm, a higher maximum transconductance (Gmmax [...] Read more.
In this work, AlGaN/GaN high-electron-mobility transistors (HEMTs) with a nanocrystalline diamond (NCD)/SiNx trench dual-passivated (TDP) structure were promoted, which demonstrated superior performance with a higher saturation output current (Idss) of 1.266 A/mm, a higher maximum transconductance (Gmmax) of 0.329 S/mm, and a lower resistance (Ron) of 2.64 Ω·mm. Thermal simulations revealed a peak junction temperature of 386.36 K for TDP devices under Vds/Vgs = 30 V/0 V, representing 13.7% and 4.5% reductions versus SiNx single-passivated (SP, 447.59 K) and dual-passivated (DP, 404.58 K) devices, respectively. The results suggested that compared to conventional SP and DP devices, TDP devices can effectively suppress the self-heating effect, thereby improving output characteristics while maintaining superior RF small-signal characteristics. Moreover, the results of numerical simulations indicated that the enhanced electrothermal performance of TDP devices was predominantly attributed to the mitigation of temperature-induced degradation in electron mobility and drift velocity, thereby preserving their high power and high frequency capabilities. These results highlighted the significant potential of TDP devices to improve the performance of GaN HEMTs in high-power and high-frequency applications. Full article
(This article belongs to the Section Nanoelectronics, Nanosensors and Devices)
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17 pages, 5165 KiB  
Article
Effect of Accumulative High-Pressure Torsion on Structure and Electrochemical Behavior of Biodegradable Fe-30Mn-5Si (wt.%) Alloy
by Pulat Kadirov, Yulia Zhukova, Dmitry Gunderov, Maria Antipina, Tatyana Teplyakova, Natalia Tabachkova, Alexandra Baranova, Sofia Gunderova, Yury Pustov and Sergey Prokoshkin
Crystals 2025, 15(4), 351; https://doi.org/10.3390/cryst15040351 - 9 Apr 2025
Cited by 2 | Viewed by 495
Abstract
A high-pressure torsion (HPT) with a number of revolutions (n) of up to 10 and an advanced method of accumulative HPT (AccHPT), n = 10 with subsequent post-deformation annealing (PDA) at 500 and 600 °C, were applied to a biodegradable Fe-30Mn-5Si (wt.%) alloy. [...] Read more.
A high-pressure torsion (HPT) with a number of revolutions (n) of up to 10 and an advanced method of accumulative HPT (AccHPT), n = 10 with subsequent post-deformation annealing (PDA) at 500 and 600 °C, were applied to a biodegradable Fe-30Mn-5Si (wt.%) alloy. The effect of HPT, AccHPT and AccHPT with PDA on the microstructure, phase composition, microhardness and electrochemical behavior in Hanks’ solution was studied. HPT with n = 1 and 5 resulted in forming a mixed submicrocrystalline (SMCS) and nanocrystalline (NCS)structure, while HPT, n = 10 and AccHPT, n = 10 resulted in a predominant NCS with grain/subgrain sizes of 15–100 nm and 5–40 nm, respectively. PDA after AccHPT resulted in a mixture of SMCS and NCS. HPT, n = 5, n = 10 and AccHPT, n = 10 led to a transition from a two-phase (γ-austenite and ε-martensite) state after reference quenching, and HPT, n = 1 to a single-phase state (stress-induced and deformed ε-martensite), while the AccHPT, n = 10 with PDA results in a two-phase state of γ-austenite and cooling-induced ε-martensite, similarly to reference heat treatment (RHT). The increase in n resulted in the microhardness increasing up to its maximum after AccHPT, followed by a slight decrease after PDA. HPT and AccHPT led the biodegradation rate to decrease as compared to the initial state. PDA after AccHPT at 500 and 600 °C resulted in a two-phase state corresponding to an elevated biodegradation rate without significant material softening. The observed electrochemical behavior features are explained by changes in a combination of the phase state and the overall level of crystal lattice distortion. Full article
(This article belongs to the Special Issue Shape Memory Alloys: Recent Advances and Future Perspectives)
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15 pages, 4711 KiB  
Article
Impact of Compaction Pressure and Heat Treatment Temperature on the Performance of FeSiBCuNb/FeNi Soft Magnetic Composites
by Yanyan Song, Zhi Zhang, Shaoxiong Zhou, Ruibiao Zhang, Xiantao Li and Haichen Yu
Magnetochemistry 2025, 11(4), 29; https://doi.org/10.3390/magnetochemistry11040029 - 3 Apr 2025
Viewed by 640
Abstract
FeSiBCuNb powders, produced via the gas–water atomization method, typically exhibit a broad particle size distribution and high sphericity. Nanocrystalline soft magnetic composites derived from these powders demonstrate exceptional service stability. In this study, a series of FeSiBCuNb/FeNi nanocrystalline magnetic powder cores (NMPCs) were [...] Read more.
FeSiBCuNb powders, produced via the gas–water atomization method, typically exhibit a broad particle size distribution and high sphericity. Nanocrystalline soft magnetic composites derived from these powders demonstrate exceptional service stability. In this study, a series of FeSiBCuNb/FeNi nanocrystalline magnetic powder cores (NMPCs) were fabricated under varying compaction pressures and heat treatment temperatures. The effects of these parameters on the soft magnetic properties were systematically analyzed. The findings reveal that optimizing compaction pressure and heat treatment temperature significantly enhances the density of the composite powders, leading to improved magnetic permeability and reduced core loss; when compaction pressure is 1800 MPa and heat treatment temperature is 550 °C, the NMPCs display outstanding magnetic properties with a low Hc of 6.32 Oe, high μe of 71.9, a low Pcv of 86.3 kW/m3 at 50 mT and 100 kHz, and 351.5 kW/m3 at 20 mT and 1000 kHz. Therefore, tailoring these processing conditions can enhance the soft magnetic performance of FeSiBCuNb nanocrystalline composites. Full article
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14 pages, 7361 KiB  
Article
Improving the Soft Magnetic Characteristics of Nanocrystalline Soft Magnetic Composites Through the Incorporation of Ultrafine FeSiAl Powders
by Yanyan Song, Zhi Zhang, Shaoxiong Zhou, Ruibiao Zhang, Haichen Yu and Xiantao Li
Magnetochemistry 2025, 11(4), 25; https://doi.org/10.3390/magnetochemistry11040025 - 30 Mar 2025
Cited by 1 | Viewed by 1062
Abstract
Nanocrystalline powders, characterized by a biphasic amorphous nanocrystalline structure, demonstrate outstanding soft magnetic characteristics, including reduced coercivity (Hc), enhanced effective permeability (μe), and increased resistivity. However, their high hardness, poor formability, and significant core loss (P [...] Read more.
Nanocrystalline powders, characterized by a biphasic amorphous nanocrystalline structure, demonstrate outstanding soft magnetic characteristics, including reduced coercivity (Hc), enhanced effective permeability (μe), and increased resistivity. However, their high hardness, poor formability, and significant core loss (Pcv) restrict their use in high-performance molded inductors. In this study, FeSiBCuNb/FeSiAl nanocrystalline soft magnetic composites (NSMCs) were fabricated, and the influence of varying the FeSiAl concentration on the microstructure, density, and soft magnetic characteristics of NSMCs was investigated. Then, the underlying mechanisms of these effects were explained. The results demonstrate that FeSiAl exhibits apparent deformation following compression, effectively filling the air gap between the FeSiBCuNb powder particles, thereby enhancing coupling among the magnetic particles. Consequently, the density of the NSMCs was enhanced, leading to a significant improvement in their overall soft magnetic properties. When 50 wt.% FeSiAl is added, the NSMCs display outstanding magnetic properties, including a low Hc of 4.36 Oe, a high μe of 48.7, a low Pcv of 119.35 kW/m3 at 50 mT and 100 kHz, and a high DC-bias performance of 73.29% at 100 Oe. Compared to NSMCs without FeSiAl, μe increased by 59.4% and Pcv decreased by 66.1%. Meanwhile, the incorporation of ultrafine FeSiAl powder was found to significantly improve the material properties, as the deformable FeSiAl particles effectively fill interparticle gaps during compaction, enhancing density and magnetic coupling. The 50 wt.% FeSiAl composition demonstrated exceptional properties. These advances address critical challenges in high-frequency power electronic applications and provide a practical material solution for next-generation power electronics. Full article
(This article belongs to the Section Magnetic Materials)
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16 pages, 795 KiB  
Article
Tuning Optical Performance of Silicon Solar Cells with Micro-Structured Multilayer Antireflection Coatings
by Ibrahim H. Khawaji, Ala H. Sabeeh, Tawfik Ismail and Basma E. Abu-Elmaaty
Appl. Sci. 2025, 15(6), 3053; https://doi.org/10.3390/app15063053 - 12 Mar 2025
Viewed by 902
Abstract
This study investigates the potential of patterned multiple-layer anti-reflection coatings (MLARCs) integrated with nanocrystalline quantum dots (NQDs) to enhance silicon solar cell (Si-SC) performance by significantly reducing reflection losses. Through a combination of experimental characterization and numerical modeling, the impact of single-layer (SLARCs), [...] Read more.
This study investigates the potential of patterned multiple-layer anti-reflection coatings (MLARCs) integrated with nanocrystalline quantum dots (NQDs) to enhance silicon solar cell (Si-SC) performance by significantly reducing reflection losses. Through a combination of experimental characterization and numerical modeling, the impact of single-layer (SLARCs), continuous MLARCs, and patterned MLARCs on optical and electrical properties was assessed. The results demonstrate substantial improvements in light trapping and absorption through the implementation of patterned MLARCs. Full article
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12 pages, 5489 KiB  
Article
Preparation and Characterization of GaN-on-Si HEMTs with Nanocrystalline Diamond Passivation
by Yu Fu, Songyuan Song, Zeyang Ren, Liaoliang Zhu, Jinfeng Zhang, Kai Su, Junfei Chen, Tao Zhang, Weidong Zhu, Junpeng Li, Weidong Man, Yue Hao and Jincheng Zhang
Crystals 2025, 15(3), 242; https://doi.org/10.3390/cryst15030242 - 28 Feb 2025
Viewed by 918
Abstract
Thermal accumulation under high output power densities is one of the most significant challenges for GaN power devices. Diamond, with its ultra-high thermal conductivity, offers great potential for improving heat dissipation in high-power GaN devices. In this study, nanocrystalline diamond (NCD) passivated high-electron [...] Read more.
Thermal accumulation under high output power densities is one of the most significant challenges for GaN power devices. Diamond, with its ultra-high thermal conductivity, offers great potential for improving heat dissipation in high-power GaN devices. In this study, nanocrystalline diamond (NCD) passivated high-electron mobility transistors (HEMTs) based on AlGaN/GaN-on-Si heterostructures were fabricated with a gate length of 2 μm. The NCD film has a thickness of 250–383 nm and a uniform morphology with a grain size of mostly ~240 nm. Compared to the devices without NCD passivation, those devices with the NCD passivation layer show an increase in current density from 447 mA/mm to 555 mA/mm, a reduction in on-resistance from 20 Ω·mm to 13 Ω·mm, and a noticeable suppression of current degradation at high-drain voltages. Junction temperature measurements under varied output power densities reveal a 36% improvement in heat dissipation efficiency with the NCD passivation. These results fully demonstrate the promising potential of NCD for enhancing heat dissipation in high-power GaN devices. Full article
(This article belongs to the Special Issue Advances in Diamond Crystals and Devices)
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17 pages, 7045 KiB  
Article
Correlation of Viscosity, Precursor Structure, Nanocrystallized Structure with Soft Magnetic Properties in FeSiCuBNbAlPSn Alloys
by Menglei Sun, Aina He, Ning Zhang, Bojun Zhang, Yaqiang Dong, Jiawei Li, Qikui Man and Baogen Shen
Metals 2025, 15(3), 262; https://doi.org/10.3390/met15030262 - 28 Feb 2025
Viewed by 650
Abstract
The interplay between melting viscosity, amorphous forming ability (AFA), nanocrystalline structure, and soft magnetic properties (SMPs) in Fe-based multicomponent alloys remains unclear. This study systematically explores the effects of Sn doping on the viscosity, precursor structure, and nanocrystallization behavior of Fe-Si-B-Nb-Cu-Al-P alloys. Sn [...] Read more.
The interplay between melting viscosity, amorphous forming ability (AFA), nanocrystalline structure, and soft magnetic properties (SMPs) in Fe-based multicomponent alloys remains unclear. This study systematically explores the effects of Sn doping on the viscosity, precursor structure, and nanocrystallization behavior of Fe-Si-B-Nb-Cu-Al-P alloys. Sn doping reduces melting viscosity and induces an abnormal viscosity rise during cooling, lowering the fragility parameter ratio (F) between high- and low-temperature zones, thereby enhancing the AFA of the precursor ribbons. High-temperature heat preservation treatment (HTP) of the melt further reduces the F, improves precursor disorder, and refines nanocrystals, leading to reduced average magnetocrystalline anisotropy and optimized SMPs. The HTP-treated Sn-dopped alloy shows superior SMPs, including low coercivity of 0.4 A/m and high permeability of 32,400 at 5 kHz, making it highly promising for advanced electromagnetic device applications. This work reveals the relationship between viscosity, precursor structure, nanocrystalline structure, and SMPs of Fe-based alloys, which provides an approach for the optimization of SMPs. Full article
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15 pages, 6891 KiB  
Article
Reactions of Hydrogen-Passivated Silicon Vacancies in α-Quartz with Electron Holes and Hydrogen
by Teofilo Cobos Freire, Jack Strand and Alexander L. Shluger
Nanomaterials 2025, 15(2), 142; https://doi.org/10.3390/nano15020142 - 19 Jan 2025
Viewed by 1047
Abstract
We used density functional theory with a hybrid functional to investigate the structure and properties of [4H]Si (hydrogarnet) defects in α-quartz as well as the reactions of these defects with electron holes and extra hydrogen atoms and ions. The results demonstrate [...] Read more.
We used density functional theory with a hybrid functional to investigate the structure and properties of [4H]Si (hydrogarnet) defects in α-quartz as well as the reactions of these defects with electron holes and extra hydrogen atoms and ions. The results demonstrate the depassivation mechanisms of hydrogen-passivated silicon vacancies in α-quartz, providing a detailed understanding of their stability, electronic properties, and behaviour in different charge states. While fully hydrogen passivated silicon vacancies are electrically inert, the partial removal of hydrogen atoms activates these defects as hole traps, altering the defect states and influencing the electronic properties of the material. Our calculations of the hydrogen migration mechanisms predict the low energy barriers for H+, H0, and H, with the lowest barrier of 0.28 eV for neutral hydrogen migration between parallel c-channels and a similar barrier for H+ migration along the c-channels. The reactions of electron holes and hydrogen species with [4H]Si defects lead to the breaking of O–H bonds and the formation of non-bridging oxygen hole centres (NBOHCs) within the Si vacancies. The calculated optical absorption energies of these centres are close to those attributed to individual NBOHCs in glass samples. These findings can be useful for understanding the role of [4H]Si defects in bulk and nanocrystalline quartz as well as in SiO2-based electronic devices. Full article
(This article belongs to the Section Theory and Simulation of Nanostructures)
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22 pages, 8218 KiB  
Article
Effect of Al and Ta Impurities on Si Adsorption on (001) and (111) Surfaces of B1-TiN
by Yury M. Koroteev, Leonid A. Svyatkin, Sergey O. Ognev and Vyacheslav M. Silkin
Crystals 2025, 15(1), 37; https://doi.org/10.3390/cryst15010037 - 30 Dec 2024
Viewed by 838
Abstract
Nowadays, the application of protective multicomponent coatings based on hard metal nitrides is increasingly used to increase the resistance of structures and tools to wear, corrosion, and oxidation. In the present work, the multicomponent system Ti-Al-Ta-Si-N is studied, which has high hardness and [...] Read more.
Nowadays, the application of protective multicomponent coatings based on hard metal nitrides is increasingly used to increase the resistance of structures and tools to wear, corrosion, and oxidation. In the present work, the multicomponent system Ti-Al-Ta-Si-N is studied, which has high hardness and crack resistance combined with thermal stability and oxidation resistance. The process of formation of the nanocrystalline structure of the coating during its deposition on materials plays a key role in the optimization of these properties. The nanocrystalline structure of the coating is formed due to Si impurity, which is poorly soluble in the Ti1−x−yAlxTayN system based on B1-TiN and segregates mainly along grain boundaries, forming grain boundary amorphous phases of SizN type. In order to find the optimal composition of multicomponent coatings with improved physical and mechanical properties, it is necessary to understand the peculiarities of interaction of Si impurity with the surface of B1-TiN phase in the presence of Al and Ta substitutional impurities. In the present work, with the help of first-principles calculations of electronic and atomic structure of (001) and (111) surfaces of the Ti1−x−yAlxTayN system with adsorbed Si atom and the interatomic bond study apparatus based on the calculation of a crystal orbital Hamilton population and a crystal orbital bond index, the nature of the bonds between adsorbed Si and the N, Ti, Al, and Ta atoms of the Ti1−x−yAlxTayN surface system has been studied. It was found that the binding energy of Si with the Ti1−x−yAlxTayN surface system can be both higher and lower than the binding energy of its bonding with the surface of the binary TiN compound depending on the position of the Al and Ta substitution atoms in the surface layers. The Si bonding with the atoms of the Ti1−x−yAlxTayN surface is ionic–covalent in nature. It is shown that the Si-Ta interaction has the highest degree of covalency and strength, and the Si-Al interaction is predominantly ionic in most cases considered and is weaker than the Si-Ti and Si-N bonds. Impurity atoms of Al or Ta have very little effect on the Si-Ti and Si-N bonds due to the local nature of the bonds in the Ti1−x−yAlxTayN surface system with adsorbed silicon atoms. Full article
(This article belongs to the Section Crystalline Metals and Alloys)
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