Journal Description
Crystals
Crystals
is an international, peer-reviewed, open access journal on Crystallography published monthly online by MDPI. The Professional Committee of Key Materials and Technology for Electronic Components (PC-KMTEC) is affiliated with Crystals and its members receive discounts on the article processing charges.
- Open Access— free for readers, with article processing charges (APC) paid by authors or their institutions.
- High Visibility: indexed within Scopus, SCIE (Web of Science), Inspec, CAPlus / SciFinder, and other databases.
- Journal Rank: JCR - Q2 (Crystallography) / CiteScore - Q2 (Condensed Matter Physics)
- Rapid Publication: manuscripts are peer-reviewed and a first decision is provided to authors approximately 10.6 days after submission; acceptance to publication is undertaken in 2.7 days (median values for papers published in this journal in the second half of 2023).
- Recognition of Reviewers: reviewers who provide timely, thorough peer-review reports receive vouchers entitling them to a discount on the APC of their next publication in any MDPI journal, in appreciation of the work done.
Impact Factor:
2.7 (2022);
5-Year Impact Factor:
2.6 (2022)
Latest Articles
Modification of LaB6 with ZrO2-Al2O3-TiO2 for Improvement of Density and Mechanical and Electrical Properties
Crystals 2024, 14(5), 452; https://doi.org/10.3390/cryst14050452 (registering DOI) - 9 May 2024
Abstract
Pure lanthanum hexaboride (LaB6) ceramics were prepared using powders of different grain sizes. The ceramics could reach a relative density of 98.2% at high temperatures and pressures, but had a low flexural strength (136.9 MPa). LaB6 ceramics were synthesized using
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Pure lanthanum hexaboride (LaB6) ceramics were prepared using powders of different grain sizes. The ceramics could reach a relative density of 98.2% at high temperatures and pressures, but had a low flexural strength (136.9 MPa). LaB6 ceramics were synthesized using ZrO2-Al2O3-TiO2 (ZAT) as sintering additives. The ceramics demonstrate high density and excellent mechanical properties. The hot pressure sintering (HPS) method was utilized in the synthesis of the ceramics. Investigations were conducted on the effects of ZAT content, as well as the effects of the sintering temperature and pressure on the sintering behavior, microstructure, and mechanical and electrical properties of LaB6 ceramics. LaB6 ceramics fabricated with a ZAT addition of 6 wt.%, at a sintering temperature of 1700 °C, and under a pressure of 50 MPa, exhibited superior sintering and electrical properties, including a relative density of 97%, a conductivity of 7.2 MS/m, a flexural strength of 281.5 MPa, and a Vickers hardness of 21.2 GPa. The LaB6 ceramics synthesized in this research exhibit promising potential as electron-emitting cathodes for field emission applications.
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(This article belongs to the Section Polycrystalline Ceramics)
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A Modern Approach to HEAs: From Structure to Properties and Potential Applications
by
Radu Nartita, Daniela Ionita and Ioana Demetrescu
Crystals 2024, 14(5), 451; https://doi.org/10.3390/cryst14050451 - 9 May 2024
Abstract
High-entropy alloys (HEAs) are advanced materials characterized by their unique and complex compositions. Characterized by a mixture of five or more elements in roughly equal atomic ratios, these alloys diverge from traditional alloy formulations that typically focus on one or two principal elements.
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High-entropy alloys (HEAs) are advanced materials characterized by their unique and complex compositions. Characterized by a mixture of five or more elements in roughly equal atomic ratios, these alloys diverge from traditional alloy formulations that typically focus on one or two principal elements. This innovation has paved the way for subsequent studies that have expanded our understanding of HEAs, highlighting the role of high mixing entropy in stabilizing fewer phases than expected by traditional phase prediction methods like Gibbs’s rule. In this review article, we trace the evolution of HEAs, discussing their synthesis, stability, and the influence of crystallographic structures on their properties. Additionally, we highlight the strength–ductility trade-off in HEAs and explore strategies to overcome this challenge. Moreover, we examine the diverse applications of HEAs in extreme conditions and their promise for future advancements in materials science.
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(This article belongs to the Section Crystalline Metals and Alloys)
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Heat Treatment of Calcite to Enhance Its Removal of Color Dye Alizarin Red S
by
Zhaohui Li, Anna Bowman, Angie Rayniak, Jadyn Strommen, Lori Allen and Shangping Xu
Crystals 2024, 14(5), 450; https://doi.org/10.3390/cryst14050450 - 8 May 2024
Abstract
The use of color dyes in modern society presents a great challenge to the environment. Thus, extensive studies have been conducted in the last 30 years on the removal of color dyes from aqueous solutions such industrial wastewater. In this study, the removal
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The use of color dyes in modern society presents a great challenge to the environment. Thus, extensive studies have been conducted in the last 30 years on the removal of color dyes from aqueous solutions such industrial wastewater. In this study, the removal of alizarin red S (ARS), an anionic dye, from solution by raw calcite (Cal) and heat-treated calcite (HCal) was conducted and compared under different physico-chemical conditions. Based on the isotherm study, the ARS removal capacities increased from 167 to 251 mmol/kg after the Cal was heated to 1000 °C for 3 h. The X-ray diffraction analyses showed no difference in the calcite phase between Cal and HCal after ARS sorption. Fourier-transform infrared results also showed no change in the calcite phase after ARS sorption, except a slightly increase in wavenumber from 713 to 727 cm−1 for the OCO bending of HCal at high ARS sorption levels. SEM observations showed about the same particle size and morphology before and after ARS sorption. The TGA data showed the formation of CaO after Cal was heated, and CaO converted back into calcite after being in contact with water or ARS solution for 24 h and then being air-dried. Thus, the high ARS removal could be due to CaO produced after Cal being heated. The findings from this research proved that there is great potential in the use of calcite, a low-cost and readily available Earth material, after heat treatment for the removal of contaminants from water.
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(This article belongs to the Special Issue Porous Materials and Their Adsorption Behaviors)
Open AccessCommunication
The Influence and Mechanism Analysis of the Longitudinal Magnetic Field on the Microstructure Evolution and Properties of AZ40 Welds
by
Jianghui Wang
Crystals 2024, 14(5), 449; https://doi.org/10.3390/cryst14050449 - 8 May 2024
Abstract
This paper studied the effect of the longitudinal magnetic field (LMF) on the microstructure evolution and mechanical properties of AZ40 argon tungsten arc welding joints. Magnetic field-assisted argon tungsten arc welding technology was used to achieve butt welding of an AZ40 Mg alloy
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This paper studied the effect of the longitudinal magnetic field (LMF) on the microstructure evolution and mechanical properties of AZ40 argon tungsten arc welding joints. Magnetic field-assisted argon tungsten arc welding technology was used to achieve butt welding of an AZ40 Mg alloy sheet with a thickness of 1.5 mm. The microstructure of the Mg alloy weld was studied by using metallographic microscopy and scanning electron microscopy. Mechanical performance of the Mg alloy weld was evaluated by using a hardness tester and universal tensile machine. The experimental results revealed that the average crystallite dimension of the weld zone of the Mg alloy joint reached 43 μm without an LMF. By introducing LMF-assisted technology, the weld structure was significantly refined and the average crystallite dimension of the weld seam was reduced by 39.5% to 26 μm with a coil current of 1.2 A. For the joint without magnetic field assistance, the optimum tensile strength of the AZ40 weldment was 225 MPa under a welding current of 80 A, and fracture occurred in the center of joint welding seam. Under an LMF coil current of 1.2 A, the joint strength increased from the initial 225 MPa to 254 MPa, and fracture occurred at the weld edge with obvious plastic fracture characteristics. It can be confirmed that the LMF-assisted welding process effectively improved the microstructure characteristics of the weld seam and strengthened the microhardness and mechanical performance of the AZ40 joint.
Full article
(This article belongs to the Section Crystalline Metals and Alloys)
Open AccessReview
The “Forgotten” Hydroxyapatite Crystals in Regenerative Bone Tissue Engineering: A Critical Review
by
Anastasios-Nektarios Tzavellas, Chrysoula Katrilaka, Niki Karipidou, Magdalini Kanari, Maria Pitou, Georgios Koliakos, Angeliki Cheva, Theodora Choli-Papadopoulou, Amalia Aggeli and Eleftherios Tsiridis
Crystals 2024, 14(5), 448; https://doi.org/10.3390/cryst14050448 - 8 May 2024
Abstract
Bone regeneration using Bone Morphogenetic Proteins (BMPs) alongside various engineered scaffolds has attracted considerable attention over the years. The field has seen extensive research in preclinical animal models, leading to the approval of two products and guiding the quest for new materials. Natural
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Bone regeneration using Bone Morphogenetic Proteins (BMPs) alongside various engineered scaffolds has attracted considerable attention over the years. The field has seen extensive research in preclinical animal models, leading to the approval of two products and guiding the quest for new materials. Natural and synthetic polymers, ceramics, and composites have been used to fabricate the necessary porous 3D scaffolds and delivery systems for BMPs. Interestingly, all reported applications in the literature are triumphant. Evaluation of the results is typically based on histologic assessment after appropriate staining and radiological modalities, providing morphological identification of the newly formed bone and describing cells and the organic compound. Remarkably, while these evaluation methods illustrate mineralization, they are not capable of identifying hydroxyapatite crystals, the mineral component of the bone, which are crucial for its mechanical properties, structure, integrity, and long-term stability of regenerated bone tissue. This review aims to focus on the different scaffolds used in bone tissue engineering applications and underline the pressing need for techniques that could recognize the presence of hydroxyapatite crystals as well as their characteristics in bone tissue engineering, which will provide a more complete and comprehensive assessment of the successful results.
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(This article belongs to the Section Mineralogical Crystallography and Biomineralization)
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Synthesis and Characterization of Zinc Oxide Nanoparticle Anchored Carbon as Hybrid Adsorbent Materials for Effective Heavy Metals Uptake from Wastewater
by
Abdullah G. Alanazi, Mohamed A. Habila, Zeid A. ALOthman and Ahmed-Yacine Badjah-Hadj-Ahmed
Crystals 2024, 14(5), 447; https://doi.org/10.3390/cryst14050447 - 8 May 2024
Abstract
Hybrid material-derived adsorbents have shown a great applicable efficiency in various fields, including industrial uses and environmental remediation. Herein, zinc oxide nanoparticle modified with carbon (ZnO-C) was fabricated and utilized for wastewater treatment through the adsorption of Zn(II), Cd(II), Co(II), and Mn(II). The
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Hybrid material-derived adsorbents have shown a great applicable efficiency in various fields, including industrial uses and environmental remediation. Herein, zinc oxide nanoparticle modified with carbon (ZnO-C) was fabricated and utilized for wastewater treatment through the adsorption of Zn(II), Cd(II), Co(II), and Mn(II). The surface and structural characteristics were examined using TEM, SEM, XRD, FTIR spectroscopy, EDS, and the BET surface area. Kinetics and equilibrium investigations were applied to optimize the adsorptive removal of Zn(II), Cd(II), Co(II), and Mn(II) onto ZnO-C. The results indicated that the formation of ZnO-C in crystalline sphere-like granules with a nano-size between 16 and 68 nm together with carbon matrix. In addition, the spherical granules of zinc oxide were gathered to form clusters. FTIR spectroscopy indicated that the ZnO-C surface was rich with OH groups and ZnO. The adsorption capacity 215, 213, 206, and 231 mg/g for Zn(II), Cd(II), Co(II), and Mn(II), respectively, at the optimal conditions pH between 5 and 6, a contact time of 180 min, and an adsorbent dose of 0.1 g/L. The adsorptive removal data modeling for the uptake of Zn(II), Cd(II), Co(II), and Mn(II) onto ZnO-C showed agreement with the assumption of the pseudo-second-order kinetic model and the Freundlich isotherm, suggesting a fast adsorption rate and a multilayered mechanism. The achieved adsorption capacity using the prepared ZnO-C was more effective compared to ZnO, carbon, Fe3O4, and Fe3O4-C. Real wastewater samples were applied, including valley water, industrial wastewater, and rain wastewater, and evaluated for the applicable uptake of Zn(II), Cd(II), Co(II), and Mn(II) using ZnO-C and Fe3O4-C with effective removal efficiency.
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(This article belongs to the Special Issue Porous Materials and Their Adsorption Properties)
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Open AccessArticle
Structural Analysis of Xylose Isomerase from Streptomyces avermitilis
by
Ki Hyun Nam
Crystals 2024, 14(5), 446; https://doi.org/10.3390/cryst14050446 - 7 May 2024
Abstract
Xylose isomerase (XI, also known as glucose isomerase) is an oxidoreductase that interconverts aldoses and ketoses. XI catalyzes the reversible isomerization of D-glucose and D-xylose into D-fructose and D-xylulose, respectively. The molecular function of XI is widely applied in producing high-fructose corn syrup
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Xylose isomerase (XI, also known as glucose isomerase) is an oxidoreductase that interconverts aldoses and ketoses. XI catalyzes the reversible isomerization of D-glucose and D-xylose into D-fructose and D-xylulose, respectively. The molecular function of XI is widely applied in producing high-fructose corn syrup (HFCS) in the food industry and bioethanol from hemicellulose in the biofuel industry. The structural information of XI from diverse strains is important for understanding molecular properties that can provide insights into protein engineering to improve enzyme efficiency. To extend the knowledge of the structural information on XI, the crystal structure of XI from Streptomyces avermitilis (SavXI) was determined at a 2.81 Å resolution. SavXI containing TIM barrel and extended α-helix domains formed the tetrameric assembly. The two metal-binding sites and their coordinating residues showed diverse conformations, providing the structural flexibility of the active site of SavXI. The structural comparison of SavXI and XI homologs exhibited unique metal-binding sites and conformations of the C-terminal α-helix domain. These structural results extend our knowledge of the molecular flexibility and mechanism of the XI family.
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(This article belongs to the Section Biomolecular Crystals)
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Open AccessArticle
Structural, Dielectric, Electrical, and Magnetic Characteristics of Bi0.8Ba0.1Er0.1Fe0.96Cr0.02Mn0.02O3 Nanoparticles
by
A. Bougoffa, E. M. Benali, A. Benali, A. Tozri, E. Dhahri, M. P. Graça, M. A. Valente and B. F. O. Costa
Crystals 2024, 14(5), 445; https://doi.org/10.3390/cryst14050445 - 7 May 2024
Abstract
Bi0.8Ba0.1Er0.1Fe0.96Cr0.02Mn0.02O3 (BBEFCMO) multiferroic ceramic was synthesized through the sol-gel route. The impact of incorporating various dopants into both A and B sites of the BiFeO3 was investigated, and structural,
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Bi0.8Ba0.1Er0.1Fe0.96Cr0.02Mn0.02O3 (BBEFCMO) multiferroic ceramic was synthesized through the sol-gel route. The impact of incorporating various dopants into both A and B sites of the BiFeO3 was investigated, and structural, Raman, dielectric, electric, and magnetic properties were studied. X-ray diffraction analysis and Raman spectroscopy revealed a rhombohedral structure with the R3c space group for the doped material (BBEFCMO). Dielectric properties were examined across a frequency range of 102–106 Hz. The present multiferroic material exhibits a colossal dielectric constant and minimal dielectric loss tangent, making it suitable for applications in energy storage. Furthermore, the Cole-Cole type of relaxation was deduced from the imaginary part of the modulus for both grain and boundary-grain contributions. Overall, this study indicates that substituting ions in both A and B sites of BiFeO3 significantly enhances its multiferroic properties, as evidenced by dielectric and magnetic measurements.
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(This article belongs to the Special Issue Structure, Thermal and Magnetic Properties of Nanocrystalline Materials)
Open AccessEditorial
Advanced Aerospace Materials: Processing, Microstructure, Mechanical Properties and Applications
by
Yufei Zu, Huifang Pang and Fan Wu
Crystals 2024, 14(5), 444; https://doi.org/10.3390/cryst14050444 - 7 May 2024
Abstract
Advanced aerospace alloy deformation processing (contribution 1–3) is investigated in this collection [...]
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(This article belongs to the Special Issue Advanced Aerospace Materials: Processing, Microstructure, Mechanical Properties and Applications)
Open AccessReview
B-Factor Rescaling for Protein Crystal Structure Analyses
by
Georg Mlynek, Kristina Djinović-Carugo and Oliviero Carugo
Crystals 2024, 14(5), 443; https://doi.org/10.3390/cryst14050443 - 7 May 2024
Abstract
The B-factor, also known as the atomic displacement parameter, is a fundamental metric in crystallography for quantifying the positional flexibility of atoms within crystal lattices. In structural biology, various developments have expanded the use of B-factors beyond conventional crystallographic analysis, allowing for a
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The B-factor, also known as the atomic displacement parameter, is a fundamental metric in crystallography for quantifying the positional flexibility of atoms within crystal lattices. In structural biology, various developments have expanded the use of B-factors beyond conventional crystallographic analysis, allowing for a deeper understanding of protein flexibility, enzyme manipulation, and an improved understanding of molecular dynamics. However, the interpretation of B-factors is complicated by their sensitivity to various experimental and computational factors, necessitating rigorous rescaling methods to ensure meaningful comparisons across different structures. This article provides an in-depth description of rescaling approaches used for B-factors. It includes an examination of several methods for managing conformational disorder and selecting the atom types required for the analysis.
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(This article belongs to the Special Issue Intermolecular Interactions in Macromolecular Complexes)
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Elemental Uptake by Different Calcite Crystal Faces: An In Situ Study
by
Mustafa Rezaei, Rinat Gabitov, Aleksey Sadekov, Alberto Perez-Huerta, Chiara Borrelli and Andrea Stiles
Crystals 2024, 14(5), 442; https://doi.org/10.3390/cryst14050442 - 7 May 2024
Abstract
This study aims to evaluate relationships between elemental signatures in calcite and the crystallographic orientation of its planes. The ability of calcite (a widespread calcium carbonate mineral) to entrap various trace and minor elements in its structure is the foundation of multiple methods
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This study aims to evaluate relationships between elemental signatures in calcite and the crystallographic orientation of its planes. The ability of calcite (a widespread calcium carbonate mineral) to entrap various trace and minor elements in its structure is the foundation of multiple methods (also called proxies) to reconstruct paleoenvironment conditions (e.g., temperature, pH, and marine chemistry). Although several element-to-calcium ratios (E/Ca) are routinely measured in marine carbonates and are widely used in paleoclimate studies, some of the controls on the incorporation of these elements are still unclear. Here, we examine the effect of crystallography on (E/Ca)calcite by growing thin layers of calcite on differently oriented Iceland Spar substrates immersed in modified seawater solution. Newly grown calcite layers were examined with Laser Ablation Inductivity–Coupled Plasma Mass Spectrometry (LA-ICP-MS), Backscattered Electron Imaging (BSE), and Energy Dispersive X-ray Spectroscopy (EDS). We propose that the crystallographic orientation might slightly influence the incorporation of lithium (Li), sodium (Na), magnesium (Mg), sulfur (S), and barium (Ba) into the studied calcite faces and have no impact on the incorporation of boron (B), potassium (K), and strontium (Sr) at least under the conditions of our experiment.
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(This article belongs to the Special Issue Crystallization Process and Simulation Calculation, Second Edition)
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Open AccessArticle
High Resolution Crystal Structure of the Pyruvate Kinase Tetramer in Complex with the Allosteric Activator Mitapivat/AG-348
by
Xiao Han, Tatyana Sandalova, Cheng Zhang, Adil Mardinoglu, Adnane Achour and Renhua Sun
Crystals 2024, 14(5), 441; https://doi.org/10.3390/cryst14050441 - 5 May 2024
Abstract
Pyruvate kinase (PK) deficiency is a rare genetic disorder that affects this critical enzyme within the glycolysis pathway. In recent years, Mitapivat (MTPV, AG-348) has emerged as a notable allosteric activator for treating PK deficiency. However, the allosteric regulatory effects exerted on PK
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Pyruvate kinase (PK) deficiency is a rare genetic disorder that affects this critical enzyme within the glycolysis pathway. In recent years, Mitapivat (MTPV, AG-348) has emerged as a notable allosteric activator for treating PK deficiency. However, the allosteric regulatory effects exerted on PK by MTPV are yet to be comprehensively elucidated. To shed light on the molecular mechanisms of the allosteric effects, we employed crystallography and biophysical methods. Our efforts yielded a high-resolution crystal structure of the PK tetramer complexed with MTPV at 2.1 Å resolution. Isothermal titration calorimetry measurements revealed that MTPV binds to human PK with an affinity of 1 μM. The enhanced structural details now allow for unambiguous analysis of the MTPV-filled cavity intricately embedded within the enzyme. Finally, the structure suggests that MTPV binding induces an allosteric effect on the B-domain situated proximal to the active site. In summary, our study provides valuable insights into the allosteric regulation of PK by MTPV and paves the way for further structure-based drug optimization for therapeutic interventions in PK deficiency.
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(This article belongs to the Special Issue X-ray Crystallography and Drug Discovery)
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Open AccessReview
Advancements in The Cross-Linking and Morphology of Liquid Crystals
by
Weronika Zając, Maciej Kisiel and Beata Mossety-Leszczak
Crystals 2024, 14(5), 440; https://doi.org/10.3390/cryst14050440 - 5 May 2024
Abstract
The liquid crystal state (LC) in polymer chemistry is a topic discussed in varied materials research. The anisotropic properties typical of these compounds are mostly the result of the presence of mesogens in the structure of liquid crystals. This article traces the development
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The liquid crystal state (LC) in polymer chemistry is a topic discussed in varied materials research. The anisotropic properties typical of these compounds are mostly the result of the presence of mesogens in the structure of liquid crystals. This article traces the development of liquid crystal science, focusing on liquid crystal epoxy resins (LCERs) and emphasizing the crucial role of mesogens and their diverse effect on the materials. It also highlights the importance of understanding the morphology of LC polymers, explaining their profound impact on material properties and performance. It explores the cross-linking process of liquid crystal resins and composites, describing how changes in structural factors affect material structure. The article also provides information about hardeners and their influence on the cross-linked structure. Various nanofillers were also discussed, elucidating their impact on the resulting composites.
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(This article belongs to the Collection Reviews in Liquid Crystals)
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Open AccessArticle
Anisotropic Tensile Properties of a 14YWT Nanostructured Ferritic Alloy: On the Role of Cleavage Fracture
by
Md Ershadul Alam and G. Robert Odette
Crystals 2024, 14(5), 439; https://doi.org/10.3390/cryst14050439 - 5 May 2024
Abstract
Two plates of nanostructured ferritic alloy NFA-1 were processed by ball milling atomized Fe-14Cr-3W-0.4Ti-0.2Y (wt.%) with FeO powders, canning, and hot-extrusion at 850 °C, followed by annealing and multipass cross-rolling at 1000 °C. This produces a severe (001) brittle cleavage texture on planes
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Two plates of nanostructured ferritic alloy NFA-1 were processed by ball milling atomized Fe-14Cr-3W-0.4Ti-0.2Y (wt.%) with FeO powders, canning, and hot-extrusion at 850 °C, followed by annealing and multipass cross-rolling at 1000 °C. This produces a severe (001) brittle cleavage texture on planes running parallel to the plate faces. In the first plate (P1), pre-existing microcracks (MCs) formed on the cleavage planes during cross-rolling. The second plate (P2) contained far fewer, if any, MCs. Here, we compare the tensile data for out-of-plane (S) and in-plane (L) tensile axis orientations, at temperatures from −196 °C to 800 °C. We also assess the tensile property differences between P1 and P2, and the effect of specimen size. The L-orientation strength and ductility were excellent; for example, the room temperature (RT) yield stress, σy ≈ 1042 ± 102 MPa, and the total elongation, εt ≈ 12.9 ± 1.5%. In contrast, the S-orientation RT σy ≈ 708 ± 57 MPa, and εt ≤ 0.2%. These differences were due to cleavage on the brittle (001) planes. Cleavage leads to beneficial delamination toughening, but is deleterious to deformation processing and through-wall heat transfer. Therefore, it is important to quantitatively characterize the pronounced NFA-1 strength anisotropy due to severe crystallographic texturing and cleavage fracture.
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(This article belongs to the Section Crystalline Metals and Alloys)
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Molecular Simulations of Unexplored Philippine Plant Constituents on the Inhibition of the Proinflammatory Marker NF-κB p50 Subunit
by
Jasmine U. Ting, Maria Carmen S. Tan, Vincent Antonio S. Ng, Stephani Joy Y. Macalino, Virgilio C. Linis and Glenn G. Oyong
Crystals 2024, 14(5), 438; https://doi.org/10.3390/cryst14050438 - 4 May 2024
Abstract
Inflammation serves as a pivotal defense mechanism orchestrated by the innate immune system to safeguard cellular health against adversities. Nonetheless, dysregulated inflammatory responses can precipitate chronic inflammatory ailments, notably autoimmune disorders. Central to this process are various pathways, with studies highlighting the pivotal
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Inflammation serves as a pivotal defense mechanism orchestrated by the innate immune system to safeguard cellular health against adversities. Nonetheless, dysregulated inflammatory responses can precipitate chronic inflammatory ailments, notably autoimmune disorders. Central to this process are various pathways, with studies highlighting the pivotal role of transcription factors within the nuclear factor-kappa B (NF-κB) signaling pathway in disease onset and progression. This study concentrates on the p50 homodimer protein, a key transcription factor pivotal for the expression of proinflammatory cytokine genes. To explore potential inhibitors of p50, we conducted in silico procedures to investigate fifty-eight unexplored compounds, derived from plants indigenous to the Philippines. Initial screenings for compound feasibility, through drug-likeness analyses, yielded positive outcomes for 34 compounds. Subsequent docking analyses revealed six compounds exhibiting binding energies (ranging from −3.7 to −4.2 kcal/mol) akin to or lower than the positive control, dexamethasone (−3.7 kcal/mol). These compounds include eudesm-11-en-4α-O-β-D-3-tigoyloxy-6-deoxy-glucopyranoside, wadeiol, grandiflorolide, eudesm-11-en-4α-O-β-D-3-senecioyloxy-6-deoxyglucopyranoside, α-pinene-7β-O-β-D-2- acetylglucopyranoside, and (2aβ,3α,5aβ,6β,7α,8aα)-6-[2-(3-furanyl)ethyl]-2a,3,4,5,5a,6,7,8,8a,8b- decahydro-2a,3-dihydroxy-6,7,8b-trimethyl-2H-naphtho[1-8-bc]furan-2-one. Interaction analyses revealed a common engagement of amino acid residues within the p50 DNA binding pocket, notably Arg57, Tyr60, Glu63, Lys244, Ala245, Pro246, Lys275, Arg308, Gln309, and Phe310, through hydrogen bonding, van der Waals forces, alkyl, and pi–alkyl interactions. Pharmacophore analysis underscored aromatic rings, hydroxyl, methyl, and methylene groups as pivotal for non-covalent interactions with p50. Additionally, root mean square fluctuation (RMSF) analysis demonstrated minimal residue fluctuations in p50 upon ligand binding compared to the ligand-free protein structure. In conclusion, the six shortlisted compounds exhibiting comparable binding affinities with dexamethasone hold promise as potential anti-inflammatory agents targeting the NF-κB p50 homodimer.
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(This article belongs to the Section Biomolecular Crystals)
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Experimental Investigations on the Electrical Conductivity and Complex Dielectric Permittivity of ZnxMn1−xFe2O4 (x = 0 and 0.4) Ferrites in a Low-Frequency Field
by
Iosif Malaescu, Paula Sfirloaga, Catalin N. Marin, Madalin O. Bunoiu and Paulina Vlazan
Crystals 2024, 14(5), 437; https://doi.org/10.3390/cryst14050437 - 4 May 2024
Abstract
Two samples of ZnxMn1−xFe2O4 (x = 0, sample A; and x = 0.4, sample B) were synthesized by the hydrothermal method. From complex impedance measurements in the range 100 Hz–2 MHz and for temperatures T between
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Two samples of ZnxMn1−xFe2O4 (x = 0, sample A; and x = 0.4, sample B) were synthesized by the hydrothermal method. From complex impedance measurements in the range 100 Hz–2 MHz and for temperatures T between 30 and 130 °C, the barrier energy between localized states ΔErelax was determined for the first time in these samples. For sample B, a single value of ΔErelax was highlighted (0.221 eV), whilst, for sample A, two values were obtained (0.012 eV and 0.283 eV, below 85 °C and above 85 °C, respectively), associated with two zones of different conductivities. Using the Mott’s VRH model and the CBH model, we determined for the first time both the bandgap energy barrier (Wm) and the hopping (crossover) frequency (ωh), at various temperatures. The results show that, for sample A, Wm has a maximum equal to 0.72 eV at a temperature between 70 and 80 °C, whilst, for sample B, Wm has a minimum equal to 0.28 eV at a temperature of 60 °C, the results being in good agreement with the temperature dependence of the static conductivity σDC(T) of the samples. By evaluating σDC and eliminating the conduction losses, we identified, using a novel approach, a dielectric relaxation phenomenon in the samples, characterized by the activation energy EA,rel. At various temperatures, we determined EA,rel, which ranged from 0.195 eV to 0.77 eV. These results are important, as understanding these electrical properties is crucial to various applications, especially in technologies where temperature variation is significant.
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(This article belongs to the Section Polycrystalline Ceramics)
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Glass-Forming Ability, Chemical Durability, and Structural Properties of Lead Dioxide-Silicate Glass System
by
Mioara Zagrai, Radu Cristian Gavrea, Sergiu Macavei, Adriana Augusta Dehelean, Adriana Popa, Maria Loredana Soran and Raluca Anca Mereu
Crystals 2024, 14(5), 436; https://doi.org/10.3390/cryst14050436 - 4 May 2024
Abstract
The present study aimed to test the solubility of SiO2 in a PbO2 host glass matrix. The new glass system with chemical composition xSiO2∙(100-x)∙PbO2 (in mol%) was obtained at low temperature using the melt-quenching technique. The method proposed
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The present study aimed to test the solubility of SiO2 in a PbO2 host glass matrix. The new glass system with chemical composition xSiO2∙(100-x)∙PbO2 (in mol%) was obtained at low temperature using the melt-quenching technique. The method proposed for the characterization of the glass system includes X-ray diffraction (XRD), Differential Scanning Calorimetry (DSC), inductively coupled plasma mass spectrometry (ICP-Ms), Fourier Transform Infrared (FTIR), and Electron Spin Resonance (ESR) spectroscopy. Understanding the relationship between the oxide composition, structure, chemical durability, and thermal characteristics of obtained materials is essential for further developing the new glass crystalline material (GCM) compositions with specific desired properties.
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(This article belongs to the Section Materials for Energy Applications)
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Electronic Structure Calculations of Rare-Earth-Doped Magnesium Oxide Based on Density Functional Theory
by
Yanfeng Zhao, Alastair N. Cormack and Yiquan Wu
Crystals 2024, 14(5), 435; https://doi.org/10.3390/cryst14050435 - 2 May 2024
Abstract
In this paper, the electronic structures of rare earth (Nd, Er)-doped MgO were investigated using density functional theory (DFT), with Hubbard on-site corrections (Ueff) applied to rare earth elements. Li was considered a co-dopant. Defect complexes were involved, instead of a
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In this paper, the electronic structures of rare earth (Nd, Er)-doped MgO were investigated using density functional theory (DFT), with Hubbard on-site corrections (Ueff) applied to rare earth elements. Li was considered a co-dopant. Defect complexes were involved, instead of a single dopant atom, in the supercell. The splitting and distribution of the 4f ground states of Nd and Er dopants in the band gap changed by co-doping Li. The calculation results provide insights into the influences of Li on the optical properties of rare-earth-doped MgO.
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(This article belongs to the Special Issue Rare Earths-Doped Materials (3rd Edition))
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Processing Techniques and Metallurgical Perspectives and Their Potential Correlation in Aluminum Bottle Manufacturing for Sustainable Packaging Solutions
by
Mousa Javidani, Siamak Nikzad Khangholi and Alain Chapdelaine
Crystals 2024, 14(5), 434; https://doi.org/10.3390/cryst14050434 - 1 May 2024
Abstract
This study explores the potential of aluminum wine bottles as a sustainable alternative to traditional glass bottles, emphasizing their recyclability and environmental advantages. It reviews the potential use of Al-Mn-Mg 3xxx alloys in beverage can bodies and examines various applications of aluminum containers
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This study explores the potential of aluminum wine bottles as a sustainable alternative to traditional glass bottles, emphasizing their recyclability and environmental advantages. It reviews the potential use of Al-Mn-Mg 3xxx alloys in beverage can bodies and examines various applications of aluminum containers in packaging, including recyclable beverage containers. The manufacturing processes for aluminum bottles, including casting, rolling, punching, and deformation techniques, are discussed in detail, with a particular focus on their impact on mechanical properties and microstructure. The preference for 1xxx aluminum alloys in impact extrusion is explained, highlighting their lower flow stress and higher formability compared to 3xxx alloys, and the microstructural changes induced by various processing steps are analyzed. Challenges related to using recycled aluminum and their effects on mechanical properties and microstructure during aluminum bottle production are also addressed. One objective is to increase the proportion of recycled alloyed material used in aluminum bottle manufacturing. Depending on the technique employed, the fraction of alloyed recycled material can vary. The percentage of recycled alloyed material (3xxx series Al alloys) in cold backward impact extrusion could be raised by 60%. High-speed blow forming could facilitate the production of aluminum bottles with a recycled alloyed material ranging from 50 to 100% of the 3xxx series aluminum can body alloys. The high-speed drawing and ironing (DWI) process can produce large-format aluminum bottles (up to 750 mL), utilizing at least 90% of the recycled 3xxx series can body stock. Furthermore, the paper discusses the importance of optimized heat treatment designs in enhancing mechanical properties and controlling microstructural evolution in alloyed aluminum materials, such as 3xxx series alloys. The study concludes with a need for further research to deepen our understanding of the metallurgical aspects of aluminum bottle manufacturing and to optimize the use of recycled aluminum in packaging solutions, with a specific focus on improving mechanical properties and microstructural integrity. This comprehensive review aims to contribute to the development of more sustainable packaging practices in the beverage industry by providing insights into the interplay between manufacturing processes, mechanical properties, and microstructure of aluminum bottles.
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(This article belongs to the Special Issue Progress in Light Alloys)
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Neutron Macromolecular Crystallography for Biological Samples—Current State and Future Perspectives
by
Samuel John Hjorth-Jensen and Monika Budayova-Spano
Crystals 2024, 14(5), 433; https://doi.org/10.3390/cryst14050433 - 30 Apr 2024
Abstract
Knowledge of hydrogen locations and protonation states is critical for a fundamental understanding of biological macromolecular function/interactions, and neutron macromolecular crystallography (NMX) is uniquely suited among the experimental structural-determination methods to provide this information. However, despite its potential, NMX remains a relatively niche
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Knowledge of hydrogen locations and protonation states is critical for a fundamental understanding of biological macromolecular function/interactions, and neutron macromolecular crystallography (NMX) is uniquely suited among the experimental structural-determination methods to provide this information. However, despite its potential, NMX remains a relatively niche technique, due to substantial limitations. This review explores NMX’s role amongst the evolving landscape of structural biology, comparing and contrasting it to the historical gold standard of X-ray macromolecular crystallography (X-ray MX) and the increasingly prevalent electron-based methods—i.e., electron microscopy (EM) and electron diffraction (ED). Forthcoming developments (e.g., the European Spallation Source in Lund, Sweden, coming online) are expected to substantially address current limitations and ensure NMX will remain relevant in the coming decades.
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(This article belongs to the Section Macromolecular Crystals)
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