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Crystals, Volume 14, Issue 4 (April 2024) – 97 articles

Cover Story (view full-size image): This study optimizes NaOH and Na2SO3 electrolytes to boost PEC water-splitting in melamine cyanaurate microrods, SnO2 nanostructures, and melamine cyanaurate decorated with SnO2 quantum dots. The melamine cyanaurate electrode decorated with SnO2 quantum dots shows a significant PEC efficiency increase in Na2SO3 compared to NaOH, with anode currents of the melamine cyanaurate decorated with SnO2 quantum dots in Na2SO3 of about 6.28 mAcm−2 higher. SO32− anions in Na2SO3 enhance hole consumption, improving charge pair separation and PEC performance. This effective charge separation mechanism is key to the improved PEC performance in Na2SO3. The study's findings suggest that careful electrolyte optimization offers a promising method to enhance PEC activity in these materials. View this paper
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19 pages, 37836 KiB  
Article
Origin of Color and Spectral Characteristics of Nanhong Agate from Northeast Yunnan, China
by Qiuyun Song, Liurunxuan Chen, Ruohan Zuo, Xianchao Chen, Sugang Sui, Wenzhou Pu, Xiaoqi Yang, Shitao Zhang and Wenlian Liu
Crystals 2024, 14(4), 388; https://doi.org/10.3390/cryst14040388 - 22 Apr 2024
Viewed by 685
Abstract
Nanhong agate has attracted public attention as the most distinctive gemstone in China. Owing to the limited data on Nanhong agates from a new production area in northeastern Yunnan, this paper presents the first data from gemological studies on these agates. Complex investigations [...] Read more.
Nanhong agate has attracted public attention as the most distinctive gemstone in China. Owing to the limited data on Nanhong agates from a new production area in northeastern Yunnan, this paper presents the first data from gemological studies on these agates. Complex investigations using Fourier-transform infrared (FTIR) spectrometry, ultraviolet–visible (UV–VIS) luminescence spectrometry, Raman spectroscopy, polarizing microscopy, scanning electron microscopy (SEM), electron microprobe (EPMA), and laser ablation–inductively coupled plasma mass spectrometry (LA-ICP-MS) analyses were carried out to obtain basic data concerning the gemological properties, microstructure, and spectroscopic and geochemical characteristics of this interesting material. The results illustrate that Nanhong agates from northeastern Yunnan are mainly composed of α-quartz and also contain certain amounts of moganite, illite, goethite, and hematite. The typical red (yellow) and white appearance can be attributed to the microstructure of the agates, the contents of Fe and Al impurities, and trace elements. The Raman spectra, microstructure, and chemical composition of the unique “yellow-skinned” agates from northeastern Yunnan are significantly different from those of other types of Nanhong agate. This work lays a foundation for the future identification and research of this type of Nanhong agate. Full article
(This article belongs to the Section Mineralogical Crystallography and Biomineralization)
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12 pages, 4842 KiB  
Article
Formation and Evolution of Interfacial Structure in Al–Si–Mg/Stainless Steel Bimetals during Hot-Dipping Process
by Byung-Joo Kim, Ha-Yoon Lim, Saif Haider Kayani, Yun-Soo Lee, Su-Hyeon Kim and Joon-Hyeon Cha
Crystals 2024, 14(4), 387; https://doi.org/10.3390/cryst14040387 - 21 Apr 2024
Viewed by 621
Abstract
Understanding trends in the formation of the intermetallic compound (IMC) layer in Al/Fe bimetallic composites can aid in significantly improving their mechanical properties. However, it is currently challenging to predict IMC layer formation during hot-dip aluminizing. Furthermore, the results from previous studies are [...] Read more.
Understanding trends in the formation of the intermetallic compound (IMC) layer in Al/Fe bimetallic composites can aid in significantly improving their mechanical properties. However, it is currently challenging to predict IMC layer formation during hot-dip aluminizing. Furthermore, the results from previous studies are difficult to compare owing to the variation in the process parameters used. Therefore, to understand how temperatures and holding times affect the thickness and hardness properties of IMC layers, we investigated the interfacial properties of aluminized stainless steel in molten Al-Si-Mg. AISI 420 stainless steel was hot-dip aluminized in an Al–Si–Mg alloy melt for 10–120 min at four different temperatures: 700, 750, 800, and 850 °C. Morphology, type, and element distribution of the phases formed in the reaction layer and the reduction rate of the aluminizing process were studied. Notably, while the reaction layer thickness increased with increasing aluminizing temperature when the holding time was low, long-term reaction caused the reaction layer to become thicker at lower temperatures. The mechanism of this morphological transformation is discussed. The results demonstrated effective trends in controlling the morphology of the intermetallic compound layer with respect to various hot-dip Al plating process parameters. Full article
(This article belongs to the Special Issue Microstructure and Mechanical Behaviour of Structural Materials)
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14 pages, 4345 KiB  
Article
Analysis and Modification of a Colorimetric Nanosensor for Rapid Detection of Escherichia coli in Water
by Sarah Stabler, Ruby Anne Lang, Amro El Badawy, Marie Yeung and Jean Lee
Crystals 2024, 14(4), 386; https://doi.org/10.3390/cryst14040386 - 21 Apr 2024
Viewed by 664
Abstract
This research analyzed the mechanisms of work and modified a colorimetric nanosensor to make it more cost-effective for the detection of Escherichia coli (E. coli) in water. The base nanosensors modified herein rely on a competitive binding detection mechanism, where positively charged gold [...] Read more.
This research analyzed the mechanisms of work and modified a colorimetric nanosensor to make it more cost-effective for the detection of Escherichia coli (E. coli) in water. The base nanosensors modified herein rely on a competitive binding detection mechanism, where positively charged gold nanoparticles coated with polyethyleneimine (PEI-AuNPs) preferably bind to negatively charged E. coli in the presence of β-galactosidase (β-Gal) enzymes and chlorophenol red β-d-galactopyranosides (CPRG). The positive surface charge of the nanoparticle, rather than nanoparticle composition or type of chemical coating on its surface, was hypothesized herein as the governing factor for the nanosensor functionality. Thus, positively charged nanoparticles and polymers were tested as potential alternatives for gold nanoparticles for detecting E. coli. Positively charged silver and iron oxide nanoparticles coated with branched PEI detected E. coli as low as 105 and 107 colony-forming units per milliliter (CFU/mL), respectively. Furthermore, the branched PEI polymer itself (without nanomaterial) detected E. coli at 107 CFU/mL. These findings suggest that the positive charge, rather than the nanoparticle type was likely responsible for the detection of E. coli using the competitive binding approach. Therefore, other types of recyclable and cost-effective nanomaterials and polymers can be developed for E. coli detection using this rapid colorimetric sensing technique. Full article
(This article belongs to the Special Issue Micro and Nano Optics for Advanced Sensing Technology)
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38 pages, 10149 KiB  
Review
Crystallization of Polymers with a Reduced Density of Entanglements
by Andrzej Pawlak
Crystals 2024, 14(4), 385; https://doi.org/10.3390/cryst14040385 - 20 Apr 2024
Viewed by 791
Abstract
Since methods for reducing macromolecule entanglements have been developed, it has become possible to better understand the impact of polymer chain entanglement on the crystallization process. The article presents basic information about the disentangling of macromolecules and the characterization of the degree of [...] Read more.
Since methods for reducing macromolecule entanglements have been developed, it has become possible to better understand the impact of polymer chain entanglement on the crystallization process. The article presents basic information about the disentangling of macromolecules and the characterization of the degree of entanglement. The basic knowledge of polymer crystallization was also presented. Then, it was discussed how polymers crystallize during their disentangling. Non-isothermal and isothermal crystallization experiments using disentangled polymers, and for comparison using entangled polymers, are described in more detail. The influence of disentangling on both nucleation and crystal growth is highlighted. It is also shown how the crystallization of polymers changes when macromolecules re-entangle. Full article
(This article belongs to the Section Macromolecular Crystals)
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25 pages, 4022 KiB  
Article
Atomistic Simulations of Defect Structures in Rare-Earth-Doped Magnesium Oxide
by Yanfeng Zhao, Alastair N. Cormack and Yiquan Wu
Crystals 2024, 14(4), 384; https://doi.org/10.3390/cryst14040384 - 19 Apr 2024
Viewed by 681
Abstract
Point defects induced by doping rare earth elements (RE) (Nd and Er) into a magnesium oxide host were investigated via classical atomistic simulations utilising the General Utility Lattice Program (GULP). Formation and association energies were calculated for the potential defect structures. Both isolated [...] Read more.
Point defects induced by doping rare earth elements (RE) (Nd and Er) into a magnesium oxide host were investigated via classical atomistic simulations utilising the General Utility Lattice Program (GULP). Formation and association energies were calculated for the potential defect structures. Both isolated defects and defect complexes were considered. The most energetically favourable structures of defect complexes were found for rare-earth-doped and Li co-doped systems. The correlation between the association energy and the structure of the defect complex was investigated. The influences of Li were revealed with respect to energy and structure. The simulation results contribute to the understanding of the point defects of doped MgO and how Li influences the doping of rare earth elements in the MgO host. Full article
(This article belongs to the Section Polycrystalline Ceramics)
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23 pages, 15900 KiB  
Article
Ruby from Longido, Tanzania: Mining, Color, Inclusion, and Chemical Features
by Yujie Gao, Mingyue He, Andrew Christopher Lucas, Xueying Sun, Dan Zhou, Tiantian Huang, Kai Li, Darwin Fortaleché, Moqing Lin, Yuan Zhu and Xiaoting Jin
Crystals 2024, 14(4), 383; https://doi.org/10.3390/cryst14040383 - 19 Apr 2024
Viewed by 790
Abstract
This article reports on the recent mining and production status of ruby in Longido, Tanzania. Faceted-grade rubies and their matrix from Longido Area, Tanzania, were investigated by standard gemological testing, including FTIR, UV-VIS, Raman spectra, and LA-ICP-MS. Microscopic observations revealed dense needle-like and [...] Read more.
This article reports on the recent mining and production status of ruby in Longido, Tanzania. Faceted-grade rubies and their matrix from Longido Area, Tanzania, were investigated by standard gemological testing, including FTIR, UV-VIS, Raman spectra, and LA-ICP-MS. Microscopic observations revealed dense needle-like and triangular inclusions, distinct growth lines, and color banding as typical inclusions. In agreement with the Raman results, the transmission FTIR spectrum confirmed the presence of aluminum hydroxide. The Raman spectra identified associated minerals and inclusions, including zoisite, parasites, feldspar within the matrix, rutile, and diaspore in the ruby host. The chemistry analysis revealed a high amount of Cr and relatively low iron as a good indicator of geographic origin. Full article
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14 pages, 8362 KiB  
Article
Effect of Erbium Micro-Additions on Microstructures and Properties of 2024 Aluminum Alloy Prepared by Microwave Sintering
by Tao Qin, Bowen Fan, Jincheng Yu, Chengwei Bu and Jiukun Zhang
Crystals 2024, 14(4), 382; https://doi.org/10.3390/cryst14040382 - 19 Apr 2024
Viewed by 575
Abstract
The effects of rare earth erbium (Er) micro-additions on the microstructures and mechanical properties of 2024 aluminum alloy were investigated. The microstructures and fracture surfaces of specimens prepared via high-energy ball milling, cold isostatic pressing and microwave sintering were carried out by optical [...] Read more.
The effects of rare earth erbium (Er) micro-additions on the microstructures and mechanical properties of 2024 aluminum alloy were investigated. The microstructures and fracture surfaces of specimens prepared via high-energy ball milling, cold isostatic pressing and microwave sintering were carried out by optical microscopy (OM) and scanning electron microscopy (SEM). Under the conditions of sintering heating rate of 20 min/°C and soaking time of 30 min at 490 °C, it was found that with the increase in Er addition, the grain size first decreased then increased, and it reached a minimum size of about 5 μm when the Er content was 0.6%, showing that the grains were refined. At the same time, the compactness and microhardness reached maximum levels, which were 97.6% and 94.5 HV, respectively. Moreover, the tensile strength and elongation reached the peak at 160.5 MPa and 4.4%, respectively. The dynamic mechanical response of Er/2024Al alloy with different Er content was studied through a split Hopkinson pressure bar (SHPB) at strain rates of 600 s−1 and 800 s−1, respectively. Both at the strain rates of 600 s−1 and 800 s−1, the dynamic yield stress of the specimens increased gradually with an increase in Er content. For the 0.6 wt.% Er specimen, the dynamic yield stress reached 371.3 MPa at a strain rate of 800 s−1, which was 28.2% higher than that at a strain rate of 600 s−1. When the strain rate is 800 s−1, the deformation degree of the 0.6 wt.%Er specimen is 55.3%, which is 14.7% higher than for the Er-free one, and there are adiabatic shear bands formed in the 0.6 wt.%Er specimen. Through a fracture analysis of the samples, a certain number of dimples appeared in the fracture of an impact specimen, indicating that the addition of Er improved the toughness of the material. This research can provide a reference for the development and application of high-performance aluminum alloy in automotive structural materials. Full article
(This article belongs to the Special Issue Crystallization of High Performance Metallic Materials (II))
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0 pages, 3442 KiB  
Article
Adsorption of Ni(II) from Aqueous Media on Biodegradable Natural Polymers—Sarkanda Grass Lignin
by Elena Ungureanu, Costel Samuil, Denis C. Țopa, Ovidiu C. Ungureanu, Bogdan-Marian Tofanica, Maria E. Fortună and Carmen O. Brezuleanu
Crystals 2024, 14(4), 381; https://doi.org/10.3390/cryst14040381 - 18 Apr 2024
Viewed by 690
Abstract
Heavy metals are pollutants that pose a risk to living systems due to their high toxicity and ability to accumulate and contaminate. This study proposes an alternative approach to the static adsorption of Ni(II) from aqueous media using Sarkanda grass lignin crystals, the [...] Read more.
Heavy metals are pollutants that pose a risk to living systems due to their high toxicity and ability to accumulate and contaminate. This study proposes an alternative approach to the static adsorption of Ni(II) from aqueous media using Sarkanda grass lignin crystals, the non-cellulosic aromatic component of biomass, as an adsorbent substrate. To determine the best experimental conditions, we conducted tests on several parameters, including the initial and adsorbent solution pH, the concentration of Ni(II) in the aqueous solution, the amount of adsorbent used, and the contact time at the interface. The lignin’s adsorption capacity was evaluated using the Freundlich and Langmuir models to establish equilibrium conditions. The Lagergren I and Ho–McKay II kinetic models were used to determine the adsorption mechanism based on surface analyses and biological parameters such as the number of germinated seeds, energy, and germination capacity in wheat caryopses (variety Glosa) incorporated in the contaminated lignin and in the filtrates resulting from phase separation. The results suggest that Sarkanda grass lignin is effective in adsorbing Ni(II) from aqueous media, particularly in terms of adsorbent/adsorbate dosage and interfacial contact time. Full article
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12 pages, 3792 KiB  
Article
The Influence of In3+ on the Crystal Growth and Visible Band Photorefraction of Uranium-Doped Lithium Niobate Single Crystals
by Tian Tian, Wenjie Xu, Chenkai Fang, Yuheng Chen, Hongde Liu, Yaoqing Chu, Hui Shen and Jiayue Xu
Crystals 2024, 14(4), 380; https://doi.org/10.3390/cryst14040380 - 18 Apr 2024
Viewed by 580
Abstract
A series of lithium niobate crystals co-doped with uranium and indium was successfully grown by the modified vertical Bridgman method for the first time. With increasing In3+ ion doping concentration, the segregation coefficient of uranium and indium progressively deviated from 1. The [...] Read more.
A series of lithium niobate crystals co-doped with uranium and indium was successfully grown by the modified vertical Bridgman method for the first time. With increasing In3+ ion doping concentration, the segregation coefficient of uranium and indium progressively deviated from 1. The structural refinement indicated that uranium ions with high valence preferred to occupy the Nb sites in LN: In, U crystals. LN: In2.0, U0.6 achieved multi-wavelength holographic writing with diffraction efficiency comparable to commercial crystals LN:Fe0.3, demonstrating a response time that was four times shorter than LN:Fe0.3. XPS analysis was employed to investigate the valence states of In3+ ions in LN: In2.0, U0.6, in which uranium ions presented three valences of +4, +5 and +6. Furthermore, the ‘real threshold concentration’ of In3+ ions in LN: In, U was calculated using the Li-vacancy model, which is consistent with the results obtained from the experimental study of the OH absorption spectrum. Discussions on the photorefractive centers in LN: In, U are also provided. This study not only demonstrates the impact of doping In3+ ions on the growth of LN:U crystals, but also offers new insights into the photorefractive properties of LN in the visible band. Full article
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20 pages, 80756 KiB  
Article
Study on the Synthesis of LTA-Type Molecular Sieves from Coal Gangue and Aluminum Ash and Its Adsorption Properties towards Cu2+
by Qingping Wang, Wei Xu, Jingyi Cai, Qingbo Yu and Jing Min
Crystals 2024, 14(4), 379; https://doi.org/10.3390/cryst14040379 - 18 Apr 2024
Viewed by 589
Abstract
Coal gangue and aluminum ash emerge as quintessential constituents within the ambit of coal-derived solid waste and industrial residue, respectively. Leveraging coal gangue as a primary substrate and aluminum ash as an adjunct aluminum source, molecular sieves can be synthesized through hydrothermal means. [...] Read more.
Coal gangue and aluminum ash emerge as quintessential constituents within the ambit of coal-derived solid waste and industrial residue, respectively. Leveraging coal gangue as a primary substrate and aluminum ash as an adjunct aluminum source, molecular sieves can be synthesized through hydrothermal means. By modulating the dosage of aluminum ash, molecular sieves with varying crystalline structures can be obtained. The synthesized LTA-type molecular sieves manifest in two distinct morphologies: regular tetrahedral and stratified spherical stacking, evincing commendable Cu2+ adsorption efficacy. The Cu2+ adsorption phenomenon predominantly transpires via chemisorption, albeit with ancillary manifestations of physical adsorption. The valorization of coal gangue and aluminum ash towards the synthesis of molecular sieves not only underscores the elevation of industrial solid waste towards high-value utility, but also underscores the praxis of waste remediation through upcycling. Full article
(This article belongs to the Section Hybrid and Composite Crystalline Materials)
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11 pages, 3784 KiB  
Article
Crystallization of Secondary Phase on Super-Duplex Stainless Steel SAF2507: Advanced Li-Ion Battery Case Materials
by Byung-Hyun Shin, Dohyung Kim and Jang-Hee Yoon
Crystals 2024, 14(4), 378; https://doi.org/10.3390/cryst14040378 - 18 Apr 2024
Viewed by 690
Abstract
The demand for Li-ion batteries has increased because of their extensive use in vehicles and portable electronic devices. This increasing demand implies greater interaction between batteries and humans, making safety a paramount concern. Although traditional batteries are fabricated using Al, recent efforts to [...] Read more.
The demand for Li-ion batteries has increased because of their extensive use in vehicles and portable electronic devices. This increasing demand implies greater interaction between batteries and humans, making safety a paramount concern. Although traditional batteries are fabricated using Al, recent efforts to enhance safety have led to the adoption of AISI304. The strength and corrosion resistance of AISI304 are greater than those of Al; however, issues such as stress-induced phase transformation and low high-temperature strength have been observed during processing. Duplex stainless steel SAF2507, which is characterized by a dual-phase structure consisting of austenite and ferrite, exhibits excellent strength and corrosion resistance. Although SAF2507 demonstrated outstanding high-temperature strength up to 700 °C, it precipitated a secondary phase. The precipitation of this secondary phase, believed to be caused by the precipitation of the carbides of Cr and Mo, has been extensively studied. Research on the precipitation of the secondary phase near 1000 °C has been conducted owing to the annealing temperature (1100 °C) of the SAF2507 solution. The secondary phase precipitates at approximately 1000 °C because of slow cooling rates. However, few studies have been conducted on the precipitation of the secondary phase at approximately 700 °C. This study analyzed the precipitation behavior of the secondary phase at 700 °C when SAF2507 was applied and assessed its safety during heat generation in Li-ion batteries. The precipitation behavior was analyzed using field emission scanning electron microscopy for morphology, energy-dispersive X-ray spectroscopy for composition, and X-ray diffraction for phase identification. Full article
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19 pages, 12292 KiB  
Article
Numerical Analysis of a High-Pressure Spatial Chemical Vapor Deposition (HPS-CVD) Reactor for Flow Stability at High Pressures
by Hooman Enayati and Siddha Pimputkar
Crystals 2024, 14(4), 377; https://doi.org/10.3390/cryst14040377 - 18 Apr 2024
Viewed by 542
Abstract
Highly indium-rich group-III nitrides are attracting attention for advancing our capacity to create highly effective optical emitters at extended visible/IR wavelengths or for enhancing bandgap engineering possibilities within the group-III nitride material framework. Current methods of synthesis are constrained in their efficacy, partially [...] Read more.
Highly indium-rich group-III nitrides are attracting attention for advancing our capacity to create highly effective optical emitters at extended visible/IR wavelengths or for enhancing bandgap engineering possibilities within the group-III nitride material framework. Current methods of synthesis are constrained in their efficacy, partially owing to the low decomposition temperature of indium nitride. Implementation of a new design of a vertical high-pressure spatial chemical vapor deposition (HPS-CVD) reactor with six separated precursor source zones and a rotating wafer carrier disk carrying four 2-inch wafers is proposed and analyzed using COMSOL Multiphysics as a commercial computational fluid dynamics (CFD) program to study the fluid phenomena inside the numerical domain. This study focuses on understanding the different flow patterns within the chambers at super-atmospheric conditions (5 atm to 30 atm) and identifying suitable operating conditions under which smooth and dominant vortex-free flow is achieved. Four 2-inch wafers are heated to maintain a temperature of 1200–1300 K at each pressure and gas type. Three different gas types (nitrogen, hydrogen, and ammonia) are used, and the impacts of different inlet flow velocities and rotational speeds are investigated and discussed. An operating matrix is presented for each analyzed system pressure providing suitable combinations of these operational variables for smooth flow in the chambers. Each gas type was identified to have a range of suitable rotational and inlet velocity regimes at each operating pressure. Overlap of these three gas-specific operating condition windows resulted in the identification of a generally suitable operating condition for smooth flow patterns in the system regardless of the gas type used, as required for the growth of group-III nitride materials. Full article
(This article belongs to the Section Materials for Energy Applications)
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11 pages, 12107 KiB  
Article
Controlled Crystallization of Hybrid Perovskite Films from Solution Using Prepared Crystal Centers
by Vyacheslav Moshnikov, Ekaterina Muratova, Andrey Aleshin, Alexandr Maksimov, Gregory Nenashev, Igor Vrublevsky, Nikita Lushpa, Alexandr Tuchkovsky, Anton Zhilenkov and Olga Kichigina
Crystals 2024, 14(4), 376; https://doi.org/10.3390/cryst14040376 - 18 Apr 2024
Viewed by 598
Abstract
The crystallization conditions from the solution play an important role in determining the morphology, phase composition, and photovoltaic properties of perovskite films. Post-processing of the obtained films can have a crucial role in increasing the grain size of perovskite and enhancing its crystallinity. [...] Read more.
The crystallization conditions from the solution play an important role in determining the morphology, phase composition, and photovoltaic properties of perovskite films. Post-processing of the obtained films can have a crucial role in increasing the grain size of perovskite and enhancing its crystallinity. It has been shown that the formation of crystal nuclei can be utilized to accelerate crystallization. In this case, crystallization occurs through the growth of seed crystals created in the solution, enabling the formation of relatively large crystals. For the deposition of CH3NH3PbI3 hybrid halide perovskite films from a solution of the perovskite in dimethylformamide, the spin coating technique was employed. Pre-crystallization was achieved by annealing the films at a temperature of 100 or 110 °C. The dissolution process involved adding a drop of dimethylformamide onto the substrate surface and allowing it to partially dissolve the perovskite film. Subsequently, residual solvent was removed through spin coating. The morphological analysis of the perovskite film surface after recrystallization at temperatures ranging from 80 to 130 °C was performed. The infrared transmission spectra of the obtained perovskite films were investigated, and their light absorption characteristics were studied through transmission spectra. The perovskite structure in the obtained films was confirmed by the peaks observed in the X-ray diffraction patterns. It has been shown that the photocurrent values for solar cells with perovskite films obtained by recrystallization are 15–20% higher than those of perovskite films obtained by traditional crystallization methods. Full article
(This article belongs to the Section Materials for Energy Applications)
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16 pages, 7084 KiB  
Article
Competing Magnetocrystalline and Shape Anisotropy in Thin Nanoparticles
by Dominika Kuźma, Oleksandr Pastukh and Piotr Zieliński
Crystals 2024, 14(4), 375; https://doi.org/10.3390/cryst14040375 - 17 Apr 2024
Viewed by 685
Abstract
Micromagnetic computations were performed to predict the magnetisation maps in thin elliptically shaped nanoparticles under a variable external magnetic field. Two materials were compared as the constituents of the nanoparticles: permalloy as an example of an isotropic magnet and cobalt, i.e., a hard [...] Read more.
Micromagnetic computations were performed to predict the magnetisation maps in thin elliptically shaped nanoparticles under a variable external magnetic field. Two materials were compared as the constituents of the nanoparticles: permalloy as an example of an isotropic magnet and cobalt, i.e., a hard magnetic material marked with a single easy axis. The interplay of the shape and magnetocrystalline anisotropy gives rise to a variety of switching scenarios, which may be of interest in designing memory storage devices. A fairly periodic shape-induced superlattice-like spin configuration occurs when the shape and magnetocrystalline easy axes are orthogonal. Possible applications as magnonic devices are discussed. Full article
(This article belongs to the Special Issue Recent Advances and Applications of Nanomaterials)
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16 pages, 3683 KiB  
Article
Mechanochemical Synthesis of Praziquantel Hemihydrate in the Presence of Five Solvents with Different Water Miscibility
by Ilenia D’Abbrunzo, Dario Voinovich and Beatrice Perissutti
Crystals 2024, 14(4), 374; https://doi.org/10.3390/cryst14040374 - 16 Apr 2024
Viewed by 667
Abstract
In this study, we report the mechanochemical synthesis of praziquantel hemihydrate in the presence of five solvents with different water miscibility. The commercially available praziquantel Form A (a racemic anhydrate structure) was ground in the presence of several water–solvent mixtures using two grinding [...] Read more.
In this study, we report the mechanochemical synthesis of praziquantel hemihydrate in the presence of five solvents with different water miscibility. The commercially available praziquantel Form A (a racemic anhydrate structure) was ground in the presence of several water–solvent mixtures using two grinding procedures (i.e., direct liquid-assisted grinding and neat grinding plus liquid-assisted grinding). Five organic solvents (i.e., acetic acid, 2-pyrrolidone, ethanol, ethyl acetate and hexane) were chosen considering their different miscibility with water and their capability to form solvates with praziquantel (documented for acetic acid and 2-pyrrolidone). The results suggested that the use of a second solvent has a detrimental effect on the formation of the hemihydrate. The inclusion of water in the solid is even worse in the case of water-miscible solvents, probably due to the favored interactions between the liquids. In fact, hexane is the only solvent permitting the mechanochemical crystallization of praziquantel hemihydrate to a limited extent. Importantly, interconversion studies between the hydrate/monosolvate/anhydrous forms revealed a preferential inclusion of solvents over water in the crystal lattice when using acetic acid or 2-pyrrolidone and complete dehydration of the hemihydrate and conversion in the most thermodynamically stable polymorph A of praziquantel with ethanol, ethyl acetate and hexane. Full article
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14 pages, 4725 KiB  
Article
Improved Joint Formation and Ductility during Electron-Beam Welding of Ti6Al4V and Al6082-T6 Dissimilar Alloys
by Georgi Kotlarski, Darina Kaisheva, Maria Ormanova, Borislav Stoyanov, Vladimir Dunchev, Angel Anchev and Stefan Valkov
Crystals 2024, 14(4), 373; https://doi.org/10.3390/cryst14040373 - 16 Apr 2024
Viewed by 650
Abstract
The current work is based on investigating the influence of different technological conditions of electron-beam welding on the microstructure and mechanical properties of joints between Ti6Al4V and Al6082-T6 dissimilar alloys. The plates were in all cases preheated to 300 °C. Different strategies of [...] Read more.
The current work is based on investigating the influence of different technological conditions of electron-beam welding on the microstructure and mechanical properties of joints between Ti6Al4V and Al6082-T6 dissimilar alloys. The plates were in all cases preheated to 300 °C. Different strategies of welding were investigated such as varying the electron-beam current/welding speed ratio (Ib/vw) and applying a beam offset towards the aluminum side. The heat input during the experiments was varied in order to guarantee full penetration of the electron beam. The macrostructure of the samples was studied, and the results indicated that using a high beam power and a high welding speed leads to an increased formation of defects within the structure of the weld seam. Utilizing a lower beam current along with a lower welding speed leads to the stabilization of the electron-beam welding process and thus to the formation of an even weld seam with next to no defects and high ductility. Using this approach gave the highest ultimate tensile strength (UTS) of 165 MPa along with a yield strength (YS) of 80 MPa and an elongation (ε) figure of 18.4%. During the investigation, improved technological conditions of electron-beam welding of Ti6Al4V and Al6082-T6 dissimilar alloys were obtained, and the results were discussed regarding possible practical applications of the suggested approach along with its scientific contribution to developing further strategies for electron-beam welding of other dissimilar alloys. The downsides and the economic effect of the presented method for welding Ti6Al4V and Al6082-T6 were also discussed. Full article
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18 pages, 4636 KiB  
Article
New Insight into the Electronic and Magnetic Properties of Sub-Stoichiometric WO3: A Theoretical Perspective
by Mario Italo Trioni, Fausto Cargnoni, Stefano Americo and Raffaella Soave
Crystals 2024, 14(4), 372; https://doi.org/10.3390/cryst14040372 - 16 Apr 2024
Viewed by 628
Abstract
We present a theoretical investigation on the wide-band-gap semiconductor WO 3 in its room-temperature monoclinic structure. We carried out density functional theory and GGA-1/2 calculations on the bulk phase and the most stable (001) surface of the material, either in their stoichiometric [...] Read more.
We present a theoretical investigation on the wide-band-gap semiconductor WO 3 in its room-temperature monoclinic structure. We carried out density functional theory and GGA-1/2 calculations on the bulk phase and the most stable (001) surface of the material, either in their stoichiometric form or in the presence of oxygen vacancies at various concentrations. Concerning the bulk phase, our results show how the inclusion of these defects correctly reproduces the intrinsic n-type doping of the material. The system is also found to be magnetic at reasonably high defect concentrations. As for the surface, the presence of vacancies gives rise to a magnetic behavior, whose features depend on the relative arrangement of native point defects. Oxygen vacancies are also responsible for additional tungsten oxidation states in both bulk and surface. Based on these results, we provide a rationale for the interpretation of most experimental data of this material and, possibly, other widespread transition metal oxides with similar properties and applications such as ReO 3, TiO 2, and SnO 2. Full article
(This article belongs to the Special Issue Emergent Properties in Strongly Correlated Materials)
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11 pages, 4830 KiB  
Article
Study of AlN Epitaxial Growth on Si (111) Substrate Using Pulsed Metal–Organic Chemical Vapour Deposition
by Muhammad Iznul Hisyam, Ahmad Shuhaimi, Rizuan Norhaniza, Marwan Mansor, Adam Williams and Mohd Rofei Mat Hussin
Crystals 2024, 14(4), 371; https://doi.org/10.3390/cryst14040371 - 16 Apr 2024
Viewed by 620
Abstract
A dense and smooth aluminium nitride thin film grown on a silicon (111) substrates using pulsed metal–organic chemical vapor deposition is presented. The influence of the pulsed cycle numbers on the surface morphology and crystalline quality of the aluminium nitride films are discussed [...] Read more.
A dense and smooth aluminium nitride thin film grown on a silicon (111) substrates using pulsed metal–organic chemical vapor deposition is presented. The influence of the pulsed cycle numbers on the surface morphology and crystalline quality of the aluminium nitride films are discussed in detail. It was found that 70 cycle numbers produced the most optimized aluminium nitride films. Field emission scanning electron microscopy and atomic force microscopy images show a dense and smooth morphology with a root-mean-square-roughness of 2.13 nm. The narrowest FWHM of the X-ray rocking curve for the AlN 0002 and 10–12 reflections are 2756 arcsec and 3450 arcsec, respectively. Furthermore, reciprocal space mapping reveals an in-plane tensile strain of 0.28%, which was induced by the heteroepitaxial growth on the silicon (111) substrate. This work provides an alternative approach to grow aluminium nitride for possible application in optoelectronic and power devices. Full article
(This article belongs to the Special Issue Epitaxial Growth and Application of Metallic Oxide Thin Films)
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11 pages, 2719 KiB  
Article
Site Occupancy Preference and Magnetic Properties in Nd2(Fe,Co)14B
by Xubo Liu and Ikenna C. Nlebedim
Crystals 2024, 14(4), 370; https://doi.org/10.3390/cryst14040370 - 16 Apr 2024
Viewed by 734
Abstract
Partial replacement of Fe by Co is an effective method to increase Curie temperature (TC), which improves the thermal stability of magnetic properties in Nd2Fe14B-based permanent magnets. The correlation between Fe substitution and magnetic properties has [...] Read more.
Partial replacement of Fe by Co is an effective method to increase Curie temperature (TC), which improves the thermal stability of magnetic properties in Nd2Fe14B-based permanent magnets. The correlation between Fe substitution and magnetic properties has been studied in Nd2(Fe,Co)14B via a first-principles calculation. The calculated Fe substitution energies indicate that the Co atoms avoid the 8j2 site, which agrees with the experiments. The Co atoms are ferromagnetically coupled with Fe sublattice and show magnetic moments of about 1.2 to 1.7 μB at different crystallographic sites, less than that of Fe (2.1–2.7 μB), resulting in the decrease in total magnetization at ground state (0 K) with increasing Co content. The effective exchange interaction parameter, derived from the energy difference between varied magnetic structures, increases from 7.8 meV to 17.0 meV with increasing Co content from x = 0 to x = 14 in Nd2Fe14−xCoxB. This change in the effective exchange interaction parameter is responsible for the enhancement of TC in Nd2(Fe,Co)14B. The total magnetization at 300 K, derived from mean-field theory, shows a peak maximum value at x = 1 in Nd2Fe14−xCoxB. The phenomenon results from the interplay between the reduction of the magnetic moment in the Fe(Co) sublattice and the enhancement of TC with increasing Co content. Full article
(This article belongs to the Special Issue First Principles Calculation for Crystalline Materials)
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16 pages, 3787 KiB  
Article
Influence of the Substrate on the Exchange Coupling of NiO/FeCo Bilayers
by Iker Lorenzo-Feijoo, Aida Serrano, Cayetano Hernández-Gómez, José Luis F. Cuñado and Pilar Prieto
Crystals 2024, 14(4), 369; https://doi.org/10.3390/cryst14040369 - 16 Apr 2024
Viewed by 649
Abstract
Antiferromagnetic/ferromagnetic (AF/F) systems have been extensively investigated due to the importance that interfacial exchange coupling effects have in the development of magnetic storage technologies. Recently, these systems have garnered interest for the potential they have to imprint the magnetic moments of the AF [...] Read more.
Antiferromagnetic/ferromagnetic (AF/F) systems have been extensively investigated due to the importance that interfacial exchange coupling effects have in the development of magnetic storage technologies. Recently, these systems have garnered interest for the potential they have to imprint the magnetic moments of the AF into an F layer, offering the possibility of using it as a read-out mechanism in antiferromagnetic spintronics. In this study, we explored the importance of crystalline orientation and strains induced by the substrate in the exchange coupling properties of NiO/FeCo AF/F bilayers. For that, we have grown NiO/FeCo bilayers on MgO (001) and Al2O3 (0001) substrates varying the FeCo layer thickness. In addition, we have analyzed both deposited samples and those with induced interfacial unidirectional anisotropy. For inducing such interfacial anisotropy, we used a field cooling procedure, heating the bilayers to 650 K and subsequently cooling down to room temperature under the presence of an external magnetic field of 300 mT. We have investigated the effect of the substrate in terms of crystalline orientation and lattice mismatching on the AF/F exchange coupling as well as the dependence of the coercivity and exchange bias on the inverse F layer thickness that is consistent with the interfacial origin of the AF/F exchange coupling. Moreover, the angular dependence of the magnetic properties was explored by using vectorial Kerr magnetometry, confirming the presence of both magnetocrystalline anisotropy, arising from the epitaxial character of the growing process mainly when the bilayer is grown on MgO (001) substrates, and the field cooling (FC)-induced unidirectional anisotropy. Full article
(This article belongs to the Section Crystal Engineering)
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11 pages, 3346 KiB  
Article
The Impact of Temperature and Power Variation on the Optical, Wettability, and Anti-Icing Characteristics of AZO Coatings
by Kamlesh V. Chauhan, Sushant Rawal, Nicky P. Patel and Vandan Vyas
Crystals 2024, 14(4), 368; https://doi.org/10.3390/cryst14040368 - 15 Apr 2024
Viewed by 706
Abstract
The structural, wettability, and optical characteristics of aluminum-doped zinc oxide (AZO) thin films were studied with the objective of understanding the impact of deposition power and deposition temperature. Thin films were deposited using a radio frequency (RF) magnetron sputtering technique. The power output [...] Read more.
The structural, wettability, and optical characteristics of aluminum-doped zinc oxide (AZO) thin films were studied with the objective of understanding the impact of deposition power and deposition temperature. Thin films were deposited using a radio frequency (RF) magnetron sputtering technique. The power output of the RF was augmented from 200 to 260 W, and the temperature was increased from 50 to 200 °C, which led to the development of a (002) peak for zinc oxide. The study of film thickness was carried out using the Swanepoel envelope method from data obtained through the UV-Vis spectrum. An increase in surface roughness value was shown to be connected with fluctuations in temperature as well as increases in deposition power. The findings revealed that as deposition power and temperature increased, the value of optical transmittance decreased, ranging from 70% to 90% based on the deposition parameters within the range of wavelengths that extend from 300 to 800 nm. The wettability properties of the samples were studied, and the maximum contact angle achieved was 110°. A Peltier apparatus was utilised in order to investigate the anti-icing capabilities, which revealed that the icing process was slowed down 3.38-fold. This work extends the understanding of the hydrophobicity and anti-icing capabilities of AZO thin films, specifically increasing both attributes which provide feasible options for purposes requiring resistance to ice. Full article
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12 pages, 4848 KiB  
Article
Structural Study of Nematogenic Compound 5OS5
by Aleksandra Deptuch, Bartosz Sęk, Sebastian Lalik, Wojciech Zając, Mirosława D. Ossowska-Chruściel, Janusz Chruściel and Monika Marzec
Crystals 2024, 14(4), 367; https://doi.org/10.3390/cryst14040367 - 13 Apr 2024
Viewed by 791
Abstract
The S-(4-pentylphenyl) 4-(pentyloxy)benzothioate, forming the nematic phase, is investigated by X-ray diffraction in temperatures between 263 K and 365 K, with the support of differential scanning calorimetry and polarizing optical microscopy. The microscopic observations show changes within the solid state, while X-ray diffraction [...] Read more.
The S-(4-pentylphenyl) 4-(pentyloxy)benzothioate, forming the nematic phase, is investigated by X-ray diffraction in temperatures between 263 K and 365 K, with the support of differential scanning calorimetry and polarizing optical microscopy. The microscopic observations show changes within the solid state, while X-ray diffraction does not indicate any transitions between the crystal phases. The Rietveld refinement shows that the crystal phase formed from the melt is the same monoclinic crystal phase with the P21/c space group as reported for a single crystal grown from an ethanol solution. The temperature dependence of the unit cell parameters in the 263–335 K range is determined and the coefficients of thermal expansion are obtained. The unit cell expands on heating along the longer ac-diagonal and b-axis while, along the shorter ac-diagonal, a very small shrinkage occurs. The diffraction patterns of the liquid crystalline nematic phase indicate the formation of dimers via hydrogen bonding. Density functional theory calculations (def2TZVPP basis set, B3LYP-D3(BJ) correlation-exchange functional) are applied for geometry optimization of an isolated molecule and selected dimers. Full article
(This article belongs to the Special Issue Liquid Crystal Research and Novel Applications in the 21st Century)
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12 pages, 4980 KiB  
Article
Indium-Doped SnO2 Based Surface Acoustic Wave Gas Sensor with Ba0.6Sr0.4TiO3 Film
by Birhanu Alemayehu, Kaushik Annam, Eunsung Shin and Guru Subramanyam
Crystals 2024, 14(4), 366; https://doi.org/10.3390/cryst14040366 - 12 Apr 2024
Viewed by 686
Abstract
SnO2-based gas sensors have been widely synthesized and used for the detection of various hazardous gases. However, the use of doped SnO2 in sensing applications has recently attracted increased interest due to the formation of a synergistic effect between the [...] Read more.
SnO2-based gas sensors have been widely synthesized and used for the detection of various hazardous gases. However, the use of doped SnO2 in sensing applications has recently attracted increased interest due to the formation of a synergistic effect between the dopant and the host. Moreover, in the case of a surface acoustic wave (SAW) sensor, the piezoelectric material used in the fabrication of the sensor plays a crucial role in defining the response of the SAW sensor. As a ferroelectric material, barium strontium titanate (Ba0.6Sr0.4TiO3) has recently been studied due to its intriguing dielectric and electromechanical properties. Its high acoustic velocity and coupling coefficient make it a promising candidate for the development of acoustic devices; however, its use as a piezoelectric material in SAW sensors is still in its infancy. In this paper, we present the design, fabrication and validation of an indium doped SnO2-based SAW gas sensor on Ba0.6Sr0.4TiO3 thin film for room temperature (RT) applications. Pulsed laser deposition was used to deposit thin films of Ba0.6Sr0.4TiO3 and indium-doped SnO2. Different characterization techniques were employed to analyze the morphology and crystallization of the films. The performance of the fabricated sensor was validated by exposing it to different concentrations of ethanol and then analyzing the recorded frequency shift. The sensor exhibited fast response (39 s) and recovery (50 s) times with a sensitivity of 9.9 MHz/Δ. Moreover, the sensor had good linear response and reproducibility. The fabricated indium-doped SnO2-based SAW gas sensor could be suitable for practical room temperature applications. Full article
(This article belongs to the Section Inorganic Crystalline Materials)
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15 pages, 20842 KiB  
Article
High-Temperature Tribological Behavior of Fast-Hot-Pressed NiCr/Cr3C2-LaF3 Self-Lubrication Composite
by Hao Yang, Chuanbing Huang, Haozhong Lv, Yongjun Liu, Yonghui Sun, Huifeng Zhang, Hao Lan, Yang Wu and Weigang Zhang
Crystals 2024, 14(4), 365; https://doi.org/10.3390/cryst14040365 - 12 Apr 2024
Viewed by 607
Abstract
This article details a method for preparing cermet matrix composites via Fast hot pressing (FHP) sintering technology and emphasizes their potential use in extremely high-temperature settings. The material primarily consists of NiCr alloy, Cr3C2, and LaF3. An [...] Read more.
This article details a method for preparing cermet matrix composites via Fast hot pressing (FHP) sintering technology and emphasizes their potential use in extremely high-temperature settings. The material primarily consists of NiCr alloy, Cr3C2, and LaF3. An in-depth investigation was conducted on the tribological properties of the specimen by conducting sliding tests against a Si3N4 ball at varying temperatures, including room temperature (RT), 400 °C, 600 °C, and 800 °C. Advanced techniques such as scanning electron microscopy, micro-XRD, and micro-Raman spectroscopy were employed to examine the friction surfaces formed under different frictional temperatures. The findings reveal a uniform composition and high density within the composites. It is noteworthy that as the LaF3 content increases, the hardness of the ceramic phase diminishes. Conversely, the hardness of the alloy phase augments with the addition of LaF3, provided that its content remains below 15 wt%. The composite material containing 15 wt% LaF3 demonstrates superior hardness values, with the ceramic phase reaching HV1412 and the alloy phase achieving HV384. Furthermore, the coefficient of friction of the composite material was evaluated. The coefficient of friction of the composite is between 0.74 and 0.4 and the wear rate is 4.46 × 10−6–5.72 × 10−5 mm3N−1m−1 from room temperature to 800 °C. The lubrication behavior at low temperature is mainly attributed to the lubricating effect of LaF3, and at high temperature it is due to the tribochemical reaction to form LaCrO3 with good lubricating properties, which plays a synergistic lubricating role with Cr2O3. Full article
(This article belongs to the Special Issue Ceramics: Processes, Microstructures, and Properties)
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21 pages, 12673 KiB  
Article
Modeling 0.3 THz Coaxial Single-Mode Phase Shifter Designs in Liquid Crystals with Constitutive Loss Quantifications
by Jinfeng Li and Haorong Li
Crystals 2024, 14(4), 364; https://doi.org/10.3390/cryst14040364 - 11 Apr 2024
Viewed by 814
Abstract
This work proposes and examines the feasibility of next-generation 0.3 THz phase shifters realized with liquid crystals (LCs) as tunable dielectrics coaxially filled in the transmission line. The classic coaxial transmission line topology is robust to electromagnetic interference and environmental noise, but is [...] Read more.
This work proposes and examines the feasibility of next-generation 0.3 THz phase shifters realized with liquid crystals (LCs) as tunable dielectrics coaxially filled in the transmission line. The classic coaxial transmission line topology is robust to electromagnetic interference and environmental noise, but is susceptible to higher-order modes from microwave to millimeter-wave towards terahertz (THz) wavelength ranges, which impedes the low-insertion-loss phase-shifting functionality. This work thus focuses primarily on the suppression of the risky higher-order modes, particularly the first emerging TE11 mode impacting the dielectric loss and metal losses in diverse manners. Based on impedance matching baselines at diverse tuning states of LCs, this work analytically derives and models two design geometries; i.e., design 1 for the coaxial geometry matched at the isotopically referenced state of LC for 50 Ω, and design 2 for geometry matched at the saturated bias of LC with the maximally achievable permittivity. The Figure-of-Merit for design 1 and design 2 reports as 35.15°/dB and 34.73°/dB per unit length, respectively. We also propose a constitutive power analysis method for understanding the loss consumed by constitutive materials. Notably, for the 0.3 THz design, the isotropic LC state results in an LC dielectric loss of 63.5% of the total input power (assuming 100%), which becomes the primary constraint on achieving low-loss THz operations. The substantial difference in the LC dielectric loss between the isotropic LC state and saturated bias state for the 0.3 THz design (35.76% variation) as compared to that of our past 60 GHz design (13.5% variation) indicates that the LC dielectric loss’s escalating role is further enhanced with the rise in frequency, which is more pronounced than the conductor losses. Overall, the results from analytical and finite-element optimization in this work shape the direction and feasibility of the unconventional THz coaxial phase shifting technology with LCs, actioned as continuously tunable dielectrics. Full article
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14 pages, 3001 KiB  
Article
Nanocrystalline Iron Oxides with Various Average Crystallite Size Investigated Using Magnetic Resonance Method
by Rafał Pelka, Urszula Nowosielecka, Kamila Klimza, Izabela Moszyńska, Konstantinos Aidinis, Grzegorz Żołnierkiewicz, Aleksander Guskos and Nikos Guskos
Crystals 2024, 14(4), 363; https://doi.org/10.3390/cryst14040363 - 11 Apr 2024
Viewed by 602
Abstract
A series of nanocrystalline iron oxide samples (M1–M5) which differ from each other in average crystallite size (from 26 to 37 nm) was studied. The raw material was nanocrystalline iron with an average crystallite size equal to 21 nm promoted with hardly reducible [...] Read more.
A series of nanocrystalline iron oxide samples (M1–M5) which differ from each other in average crystallite size (from 26 to 37 nm) was studied. The raw material was nanocrystalline iron with an average crystallite size equal to 21 nm promoted with hardly reducible oxides: Al2O3, CaO, K2O (in total, max. 10 wt%). Nanocrystalline iron was subjected to oxidation with water vapor to achieve different oxidation degrees (α = 0.16–1.00). Metallic iron remaining in the samples after the oxidizing step was removed by etching. Magnetic resonance spectra of all samples were obtained at room temperature. All resonance lines were asymmetric and intense. These spectra were fitted by Lorentzian and Gaussian functions. All spectral parameters depend on the preparation method of the nanoparticles. We suppose that the Lorentz fit gives us a spectrum from larger agglomerated sizes whereas the Gaussian fit comes from much smaller magnetic centers. For the nanocrystalline samples with the largest size of iron oxide nanocrystallites, the highest value of total integrated intensity was obtained, indicating that at smaller sizes, they are more mobile in reorientation processes resulting in more settings of anti-parallel magnetic moments. The magnetic anisotropy should also increase with the increase in size of nanocrystallites. Full article
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15 pages, 1318 KiB  
Article
Analysing the Photo-Physical Properties of Liquid Crystals
by Jordan Hobbs, Johan Mattsson and Mamatha Nagaraj
Crystals 2024, 14(4), 362; https://doi.org/10.3390/cryst14040362 - 11 Apr 2024
Viewed by 695
Abstract
Intrinsically fluorescent liquid crystals are highly sought after for a variety of applications. Most of the measurements of photo-physical properties of liquid crystals are made in dilute solutions, which is mainly due to the relative ease of both these measurements and the interpretation [...] Read more.
Intrinsically fluorescent liquid crystals are highly sought after for a variety of applications. Most of the measurements of photo-physical properties of liquid crystals are made in dilute solutions, which is mainly due to the relative ease of both these measurements and the interpretation of data. The fluorescence spectra depend on a number of parameters including the concentration in liquid crystal solutions, the device geometry, and the mesophase in which the spectra have been measured. Working with neat, or concentrated, liquid crystal samples adds experimental complexities such as the inner filter effect (IFE), which affects the collection of data, interpretation of the results, and accuracy of the conclusions. In this paper, we present a systematic study of the photo-physical properties of both a model reference material, Nile red, and a nematic liquid crystal, 4-cyano-4′-pentylbiphenyl (5CB). The influence on the emission spectra of an increasing solute concentration is investigated and discussed. Moreover, a detailed investigation of the influence of the used device geometry, as well as the choice of appropriate data fitting methodologies, are presented. Full article
(This article belongs to the Special Issue Liquid Crystal Research and Novel Applications in the 21st Century)
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15 pages, 3992 KiB  
Article
The Dynamical Properties of Three Different Variants of the Orange Carotenoid Protein: A Quasielastic Neutron Scattering Study
by Mina Hajizadeh, Maksym Golub, Marcus Moldenhauer, Wiebke Lohstroh, Thomas Friedrich and Jörg Pieper
Crystals 2024, 14(4), 361; https://doi.org/10.3390/cryst14040361 - 11 Apr 2024
Viewed by 638
Abstract
Besides a well-adapted structure, proteins often require a specific dynamical flexibility to undergo conformational changes in order to carry out their function. The latter dynamics can be directly measured by quasielastic neutron scattering as demonstrated here for three variants of the orange carotenoid [...] Read more.
Besides a well-adapted structure, proteins often require a specific dynamical flexibility to undergo conformational changes in order to carry out their function. The latter dynamics can be directly measured by quasielastic neutron scattering as demonstrated here for three variants of the orange carotenoid protein (OCP), which plays a pivotal role in the protection of the cyanobacterial photosynthetic apparatus against photodamage. We investigate the dynamics of the structurally compact, dark-adapted wild type of OCP (OCPwt) in comparison with that of two mutant forms. The latter two mutants differ preferentially in their structures. The orange mutant OCP-W288A is assumed to have a compact structure and to preferentially bind the pigment echinenone, while the pink mutant OCP-W288A appears to represent the more elongated structure of the red active state of OCP binding the carotenoid canthaxanthin, respectively. The study reveals three major findings: (a) the dynamics of the red active state of OCP is significantly enhanced due to a larger number of protein residues being exposed to the solvent at the surface of the protein; (b) the dynamics of all OCP forms appear to be suppressed upon the freezing of the solvent, which is most likely due to an ice-induced aggregation of the proteins; and (c) the wild type and the compact mutant exhibit different dynamics attributed to a missing H-bond between the pigment and protein, resulting a destabilization of the surrounding protein. Full article
(This article belongs to the Special Issue Protein Crystallography: The State of the Art)
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13 pages, 10318 KiB  
Article
Effect of Annealing on the Microstructure, Texture, and Properties of Cold-Rolled Ti50Ni47Fe3 Shape Memory Alloy Sheets
by Shuwei Liu, Xiaoyun Song, Yanfeng Li, Yang Yu, Wenjun Ye and Songxiao Hui
Crystals 2024, 14(4), 360; https://doi.org/10.3390/cryst14040360 - 11 Apr 2024
Viewed by 569
Abstract
A systematic study was conducted on the impact of annealing treatments on the microstructure and properties of cold-rolled Ti50Ni47Fe3 alloys using optical microscopy, scanning electron microscopy, electron backscattered diffraction, and an electronic universal testing machine. It was found [...] Read more.
A systematic study was conducted on the impact of annealing treatments on the microstructure and properties of cold-rolled Ti50Ni47Fe3 alloys using optical microscopy, scanning electron microscopy, electron backscattered diffraction, and an electronic universal testing machine. It was found that, during low-temperature annealing (400 °C and 500 °C), the annealing time had no significant effect on the microstructure or properties of the Ti50Ni47Fe3 alloy. Only elongation (δ) increased with the increase in the annealing time, and the grain orientation of the Ti50Ni47Fe3 alloy was <111>//RD (rolling direction). When annealing at medium–high temperature (600 °C), as the annealing time increased, recrystallization and grain growth processes occurred, resulting in a continuous decrease in strength and an increase in δ. Meanwhile, it was found that the grain orientation of the cold-rolled Ti50Ni47Fe3 alloy changed from <111>//RD during the recovery and recrystallization processes to <101>//RD after the grain growth process. The orientation distribution function cross-section φ2 = 45° results indicate that the texture was mainly distributed along the γ orientation line (φ1 = 0~90°, Φ = 54.7°, φ2 = 45°). When annealed at 400 °C and 500 °C, the texture of the Ti50Ni47Fe3 alloys was (111)[uvw]. When the annealing treatment was 600 °C for 120 min, a (110)[uvw] texture occurred. Additionally, ductile fracture occurred in all specimens, and the crack origin was located on one side of the fracture surface, with obvious “Y”-shaped propagation. This article studied annealing treatments of cold-rolled Ti50Ni47Fe3 alloys, providing corresponding theoretical guidance for subsequent production applications. Full article
(This article belongs to the Section Crystalline Metals and Alloys)
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14 pages, 18119 KiB  
Article
Novel Tetragonal Boron Pnictides BX (X = N, P, As, Sb, Bi) with Square B2X2 Motifs from Crystal Chemistry and First Principles
by Samir F. Matar and Vladimir L. Solozhenko
Crystals 2024, 14(4), 359; https://doi.org/10.3390/cryst14040359 - 11 Apr 2024
Viewed by 627
Abstract
Novel tetragonal (P42/mnm) boron pnictides BX (X = N, P, As, Sb, Bi) with chromium boride (crb) topology exhibiting a square B2X2 motif with resulting edge- and corner-sharing tetrahedra were predicted from crystal chemistry and [...] Read more.
Novel tetragonal (P42/mnm) boron pnictides BX (X = N, P, As, Sb, Bi) with chromium boride (crb) topology exhibiting a square B2X2 motif with resulting edge- and corner-sharing tetrahedra were predicted from crystal chemistry and extensively characterized by density functional theory (DFT) calculations. All new BX phases were found to be cohesive with decreasing cohesive energy along the series. Mechanically stable with positive sets of elastic constants, all crb phases exhibit slightly lower hardness than other BX polymorphs due to increased openness of the crystal structures. All-positive phonon frequencies characterize the crb BX family except for X = Bi, which shows a slight acoustic instability; also, the shape of the phonon spectra changes from band-like for X = N, P, As to flat bands for the heavier elements. The electronic band structures reveal insulating to semiconducting properties for crb BX, depending on the pnictogen nature along the series. Full article
(This article belongs to the Section Inorganic Crystalline Materials)
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