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
Structural Analysis of Xylose Isomerase from Streptomyces avermitilis
Crystals 2024, 14(5), 446; https://doi.org/10.3390/cryst14050446 - 07 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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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 - 07 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 - 07 May 2024
Abstract
Advanced aerospace alloy deformation processing (contribution 1–3) is investigated in this collection [...]
Full article
(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 - 07 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 - 07 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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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 - 05 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 - 05 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 - 05 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 - 04 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 - 04 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 - 04 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 - 02 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 - 01 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)
Open AccessReview
High-Entropy Engineering in Thermoelectric Materials: A Review
by
Subrata Ghosh, Lavanya Raman, Soumya Sridar and Wenjie Li
Crystals 2024, 14(5), 432; https://doi.org/10.3390/cryst14050432 - 30 Apr 2024
Abstract
Thermoelectric (TE) materials play a crucial role in converting energy between heat and electricity, essentially for environmentally friendly renewable energy conversion technologies aimed at addressing the global energy crisis. Significant advances in TE performance have been achieved over the past decades in various
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Thermoelectric (TE) materials play a crucial role in converting energy between heat and electricity, essentially for environmentally friendly renewable energy conversion technologies aimed at addressing the global energy crisis. Significant advances in TE performance have been achieved over the past decades in various TE materials through key approaches, such as nanostructuring, band engineering, and high-entropy engineering. Among them, the design of high-entropy materials has recently emerged as a forefront strategy to achieve significantly low thermal conductivity, attributed to severe lattice distortion and microstructure effects, thereby enhancing the materials’ figure of merit (zT). This review reveals the progress of high-entropy TE materials developed in the past decade. It discusses high-entropy-driven structural stabilization to maintain favorable electrical transport properties, achieving low lattice thermal conductivity, and the impact of high entropy on mechanical properties. Furthermore, the review explores the theoretical development of high-entropy TE material and discusses potential strategies for future advancements in this field through interactions among experimental and theoretical studies.
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(This article belongs to the Section Materials for Energy Applications)
Open AccessArticle
Crystal Growth, Photoluminescence and Radioluminescence Properties of Ce3+-Doped Ba3Y(PO4)3 Crystal
by
Zhenggang Zou, Jiaolin Weng, Chun Liu, Yiyang Lin, Jiawei Zhu, Yijian Sun, Jianhui Huang, Guoliang Gong and Herui Wen
Crystals 2024, 14(5), 431; https://doi.org/10.3390/cryst14050431 - 30 Apr 2024
Abstract
Inorganic scintillation crystals have been widely used in applications of high-energy physics, nuclear medical imaging, industrial nondestructive inspection, etc. In this work, a single crystal Ba3Y(PO4)3 (BYP) with 1.0 at% Ce3+-doping concentration was first grown by
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Inorganic scintillation crystals have been widely used in applications of high-energy physics, nuclear medical imaging, industrial nondestructive inspection, etc. In this work, a single crystal Ba3Y(PO4)3 (BYP) with 1.0 at% Ce3+-doping concentration was first grown by the Czochralski method, and the electronic structure was calculated using first principles based on density functional theory. In addition, a series of Ce3+-doped BYP phosphors were synthesized, and the fluorescence emission under UV excitation was measured through low-temperature spectroscopy, containing double-peaked emission from 5d–4f transition and self-trapped exciton recombination. A comparison of the UV and X-ray-excited fluorescence spectra reveals the existence of oxygen vacancies as well as F+ centers in the crystal. The air annealing of the crystal effectively reduces the thermoluminescence defects but reduces the emission intensity under UV or X-ray excitation. The BYP:Ce crystal shows a fast decay lifetime of 15.5 ns, and the fast component is as short as 8 ns. The results show that the Ce3+-doped BYP crystal has potential as a kind of scintillator with fast decay properties.
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(This article belongs to the Section Crystal Engineering)
Open AccessArticle
Synthesis and π-Hole vs. π Effects of Pt(II) Complexes with Pentafluorophenyl and Phenyl-Substituted Bipyridines
by
Akiko Hori, Yuta Takeuchi, Tadashi Kawasaki, Naoki Toyama, Hidetaka Yuge and Takashi Hiroi
Crystals 2024, 14(5), 430; https://doi.org/10.3390/cryst14050430 - 30 Apr 2024
Abstract
Four types of perfluoroarene-substituted and the corresponding non-fluorinated Pt(II) complexes, [PtCl2L] (L = 1 and 2), were prepared with 4,4′-bis(pentafluorophenyl)-2,2′-bipyridine (1a), 4,4′-diphenyl-2,2′-bipyridine (1b), 4,4′-bis(2-pentafluorophenylethynyl)-2,2′-bipyridine (2a), and 4,4′-bis(2-phenylethynyl)-2,2′-bipyridine (2b), respectively, to
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Four types of perfluoroarene-substituted and the corresponding non-fluorinated Pt(II) complexes, [PtCl2L] (L = 1 and 2), were prepared with 4,4′-bis(pentafluorophenyl)-2,2′-bipyridine (1a), 4,4′-diphenyl-2,2′-bipyridine (1b), 4,4′-bis(2-pentafluorophenylethynyl)-2,2′-bipyridine (2a), and 4,4′-bis(2-phenylethynyl)-2,2′-bipyridine (2b), respectively, to understand the role of perfluoroaromatic substitution and acetylene linkers on molecular structures and their induced supramolecular associations. The pentafluorophenyl groups lead to significant changes in electron distribution within the Pt(II) complexes, notably causing absorption bands to red-shift due to a metal-to-ligand charge transfer from nucleophilic platinum ions and demonstrating stabilization effects on the bands by fluorination in experimental and theoretical studies. The results of altering electron density and reducing the metal’s nucleophilic tendencies through fluorination and the use of an acetylene linker are discussed, accompanied by crystal structures, the corresponding Hirshfeld surface analysis, and DFT calculations.
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(This article belongs to the Section Crystal Engineering)
Open AccessArticle
Machine Learning-Based Prediction of Stability in High-Entropy Nitride Ceramics
by
Tianyu Lin, Ruolan Wang and Dazhi Liu
Crystals 2024, 14(5), 429; https://doi.org/10.3390/cryst14050429 - 30 Apr 2024
Abstract
The field of materials science has experienced a transformative shift with the emergence of high-entropy materials (HEMs), which possess a unique combination of properties that traditional single-phase materials lack. Among these, high-entropy nitrides (HENs) stand out for their exceptional mechanical strength, thermal stability,
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The field of materials science has experienced a transformative shift with the emergence of high-entropy materials (HEMs), which possess a unique combination of properties that traditional single-phase materials lack. Among these, high-entropy nitrides (HENs) stand out for their exceptional mechanical strength, thermal stability, and resistance to extreme environments, making them highly sought after for applications in aerospace, defense, and energy sectors. Central to the design of these materials is their entropy forming ability (EFA), a measure of a material’s propensity to form a single-phase, disordered structure. This study introduces the application of the sure independence screening and sparsifying operator (SISSO), a machine learning technique, to predict the EFA of HEN ceramics. By utilizing a rich dataset curated from theoretical computational data, SISSO has been trained to identify the most critical features contributing to EFA. The model’s strong interpretability allows for the extraction of complex mathematical expressions, providing deep insights into the material’s composition and its impact on EFA. The predictive performance of the SISSO model is meticulously validated against theoretical benchmarks and compared with other machine learning methodologies, demonstrating its superior accuracy and reliability. This research not only contributes to the growing body of knowledge on HEMs but also paves the way for the efficient discovery and development of new HEN materials with tailored properties for advanced technological applications.
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(This article belongs to the Special Issue Advances in High Entropy Ceramics)
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Open AccessArticle
Electronic and Structural Properties of Antibacterial Ag–Ti-Based Surfaces: An Ab Initio Theoretical Study
by
Stefanos Papantoniou-Chatzigiosis, Athina C. Galani, Dimitra Fylaktopoylou, Christina Kourti, Androniki Mosxou, Maria E. Nousia, Thomas Anthopoulos, Elefterios Lidorikis and Christina E. Lekka
Crystals 2024, 14(5), 428; https://doi.org/10.3390/cryst14050428 - 30 Apr 2024
Abstract
Coatings with tunable multifunctional features are important for several technological applications. Ti-based materials have been used in diverse applications ranging from metallic diodes in electronic devices up to medical implants. This work uses ab initio calculations to achieve a more fundamental understanding of
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Coatings with tunable multifunctional features are important for several technological applications. Ti-based materials have been used in diverse applications ranging from metallic diodes in electronic devices up to medical implants. This work uses ab initio calculations to achieve a more fundamental understanding of the structural and electronic properties of β-TiNb and its passive TiO2 film surfaces upon Ag addition, investigating the alterations in the electronic band gap and the stability of the antibacterial coating. We find that Ag’s 4d electrons introduce localized electron states, characterized by bonding features with the favoured Ti first neighbour atoms, approximately −5 eV below the fermi level in both β-TiNb bulk and surface. Ag’s binding energy on β-TiNb(110) depends on the local environment (the lattice site and the type of bonded surface atoms) ranging from −2.70 eV up to −4.21 eV for the adatom on a four-fold Ti site, offering a variety of options for the design of a stable coating or for Ag ion release. In Ti–O terminated anatase and rutile (001) surfaces, surface states are introduced altering the TiO2 band gap. Silver is bonded more strongly, and therefore creates a more stable antibacterial coat on rutile than on anatase. In addition, the Ag coating exhibits enhanced 4d electron states at the highest occupied state on anatase (001),which are extended from −5 eV up to the Fermi level on rutile (001), which might be altered depending on the coat structural features, thus creating systems with tunable electronic band gap that can be used for the design of thin film semiconductors.
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(This article belongs to the Special Issue Advanced Surface Modifications on Materials)
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Influence of Chloride Ion Concentration on Corrosion Behavior of WC–MgO Composite
by
Bowen Fan, Tao Qin, Ying Zhang and Jinyi Wang
Crystals 2024, 14(5), 427; https://doi.org/10.3390/cryst14050427 - 30 Apr 2024
Abstract
The influence of chloride ion (Cl−) concentration on the corrosion mechanism of WC–MgO composites has been studied in this work. The results suggest that the corrosion resistance of WC–MgO composite decreases first and then increases with the increase in Cl−
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The influence of chloride ion (Cl−) concentration on the corrosion mechanism of WC–MgO composites has been studied in this work. The results suggest that the corrosion resistance of WC–MgO composite decreases first and then increases with the increase in Cl− concentration. Solution conductivity and dissolved oxygen content are the main influence factors. The solution conductivity determines the charge transfer process, and the dissolved oxygen determines the cathodic oxygen absorption reaction. The corrosion characteristic is typical pitting corrosion. Meanwhile, the corrosion mechanism contains an oxidation process of the WC matrix and the dissolution destruction of the MgO toughening phase. The formation of the WO3 corrosion layer hinders the general corrosion to protect the inner material. However, the dissolution of MgO induces the initiation of pitting. The local alkaline caused by MgO dissolution promotes the dissolution of the WC matrix, which leads to the expansion of pitting.
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(This article belongs to the Special Issue Surface Modification Treatments of Metallic Materials)
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