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Crystals, Volume 8, Issue 2 (February 2018)

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Cover Story (view full-size image) In this mini-review (Crystals 2018, 8, 83), Gu, Kirillov and co-workers discuss the selected [...] Read more.
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Open AccessCommunication Synthesis and Fluorescence Properties of Asymmetrical Salamo-Type Tetranuclear Zinc(II) Complex
Crystals 2018, 8(2), 107; https://doi.org/10.3390/cryst8020107
Received: 25 January 2018 / Revised: 19 February 2018 / Accepted: 22 February 2018 / Published: 24 February 2018
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Abstract
A new tetranuclear zinc(II) complex with an asymmetrical Salamo-type chelating ligand, H3L (5-methoxy-6′-hydroxy-2,2′-[ethylenedioxybis(nitrilomethylidyne)]diphenol), was synthesized and characterized using FT-IR, elemental analyses, X-ray single crystal diffraction method, UV-Vis, and fluorescence spectra. The zinc(II) complex possesses the cell parameters a = 8.1960(7) Å,
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A new tetranuclear zinc(II) complex with an asymmetrical Salamo-type chelating ligand, H3L (5-methoxy-6′-hydroxy-2,2′-[ethylenedioxybis(nitrilomethylidyne)]diphenol), was synthesized and characterized using FT-IR, elemental analyses, X-ray single crystal diffraction method, UV-Vis, and fluorescence spectra. The zinc(II) complex possesses the cell parameters a = 8.1960(7) Å, b = 9.8127(8) Å, c = 16.5428(15) Å, Z = 1, V = 1172.5(2) Å3, R1 = 0.0722, and wR2 = 0.1558, and crystallizes in the triclinic system, with space group P-1. X-ray crystal structure analysis reveals that Zn1 and Zn2 atoms are all pentacoordinated and adopt slightly twisted tetragonal pyramidal and trigonal bipyramidal geometries. The zinc(II) complex forms a 1D supramolecular chain via intermolecular hydrogen bonds along the b axis. Besides, the fluorescence properties have been discussed. Full article
(This article belongs to the Section Interactions in Crystal Structures)
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Open AccessReview The Effects of Nanostructure on the Hydrogen Sorption Properties of Magnesium-Based Metallic Compounds: A Review
Crystals 2018, 8(2), 106; https://doi.org/10.3390/cryst8020106
Received: 27 January 2018 / Revised: 19 February 2018 / Accepted: 21 February 2018 / Published: 23 February 2018
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Abstract
In this review, I examine the influence of nanoscale materials features on the hydrogen-metal interaction. The small system size, the abundance of surfaces/interfaces, and the spatial distribution of phases are the key factors to understand the hydrogen sorption properties of nanomaterials. In order
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In this review, I examine the influence of nanoscale materials features on the hydrogen-metal interaction. The small system size, the abundance of surfaces/interfaces, and the spatial distribution of phases are the key factors to understand the hydrogen sorption properties of nanomaterials. In order to describe nanoscale-specific thermodynamic changes, I present a quantitative model applicable to every hydride-forming material, independently on its composition and atomic structure. The effects of surface free energy, interface free energy, and elastic constraint, are included in a general expression for the thermodynamical bias. In the frame of this model, I critically survey theoretical and experimental results hinting at possible changes of thermodynamic parameters, and in particular, enthalpy and entropy of hydride formation, in nanostructured Mg-based metallic compounds as compared to their coarse-grained bulk counterparts. I discuss the still open controversies, such as destabilization of ultra-small clusters and enthalpy–entropy compensation. I also highlight the frequently missed points in experiments and data interpretation, such as the importance of recording full hydrogen absorption and desorption isotherms and of measuring the hysteresis. Finally, I try to address the open questions that may inspire future research, with the ambition of tailoring the properties of hydride nanomaterials through a deeper understanding of their thermodynamics. Full article
(This article belongs to the Special Issue Properties and Applications of Novel Light Metal Hydrides)
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Open AccessArticle Mechanically Robust 3D Graphene–Hydroxyapatite Hybrid Bioscaffolds with Enhanced Osteoconductive and Biocompatible Performance
Crystals 2018, 8(2), 105; https://doi.org/10.3390/cryst8020105
Received: 30 January 2018 / Revised: 16 February 2018 / Accepted: 21 February 2018 / Published: 23 February 2018
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Abstract
In this paper, we describe three-dimensional (3D) hierarchical graphene–hydroxyapatite hybrid bioscaffolds (GHBs) with a calcium phosphate salt electrochemically deposited onto the framework of graphene foam (GF). The morphology of the hydroxyapatite (HA) coverage over GF was controlled by the deposition conditions, including temperature
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In this paper, we describe three-dimensional (3D) hierarchical graphene–hydroxyapatite hybrid bioscaffolds (GHBs) with a calcium phosphate salt electrochemically deposited onto the framework of graphene foam (GF). The morphology of the hydroxyapatite (HA) coverage over GF was controlled by the deposition conditions, including temperature and voltage. The HA obtained at the higher temperature demonstrates the more uniformly distributed crystal grain with the smaller size. The as-prepared GHBs show a high elasticity with recoverable compressive strain up to 80%, and significantly enhanced strength with Young’s modulus up to 0.933 MPa compared with that of pure GF template (~7.5 kPa). Moreover, co-culture with MC3T3-E1 cells reveals that the GHBs can more effectively promote the proliferation of MC3T3-E1 osteoblasts with good biocompatibility than pure GF and the control group. The superior performance of GHBs suggests their promising applications as multifunctional materials for the repair and regeneration of bone defects. Full article
(This article belongs to the Special Issue Graphene Mechanics)
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Open AccessArticle One Step Preparation of Fe–FeO–Graphene Nanocomposite through Pulsed Wire Discharge
Crystals 2018, 8(2), 104; https://doi.org/10.3390/cryst8020104
Received: 31 January 2018 / Revised: 14 February 2018 / Accepted: 14 February 2018 / Published: 23 February 2018
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Abstract
The Fe–FeO–graphene nanocomposite material was produced successfully by pulsed wire discharge in graphene oxide (GO) suspension. Pure iron wires with a diameter of 0.25 mm and a length of 100 mm were used in the experiments. The discharge current and voltage were recorded
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The Fe–FeO–graphene nanocomposite material was produced successfully by pulsed wire discharge in graphene oxide (GO) suspension. Pure iron wires with a diameter of 0.25 mm and a length of 100 mm were used in the experiments. The discharge current and voltage were recorded to analyze the process of the pulsed wire discharge. The as-prepared samples—under different charging voltages—were recovered and characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), Raman spectroscopy, and transmission electron microscopy (TEM). Curved and loose graphene films that were anchored with spherical Fe and FeO nanoparticles were obtained at the charging voltage of 8–10 kV. The present study discusses the mechanism by which the Fe–FeO–graphene nanocomposite material was formed during the pulsed wire discharge process. Full article
(This article belongs to the Special Issue Graphene Mechanics)
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Open AccessFeature PaperArticle Synthesis, Crystal Structure Analysis and Decomposition of RbAlH4
Crystals 2018, 8(2), 103; https://doi.org/10.3390/cryst8020103
Received: 31 January 2018 / Revised: 16 February 2018 / Accepted: 21 February 2018 / Published: 22 February 2018
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Abstract
RbAlH4, a member of the complex metal aluminum hydride family, can be synthesized phase pure by different synthesis routes. Synthesis from the metals by a mechanochemical reaction requires the presence of a catalyst, but also emphasizes the reversibility of hydrogenation. The
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RbAlH4, a member of the complex metal aluminum hydride family, can be synthesized phase pure by different synthesis routes. Synthesis from the metals by a mechanochemical reaction requires the presence of a catalyst, but also emphasizes the reversibility of hydrogenation. The structure refinement of neutron diffraction data confirms that RbAlD4 is isostructural to KAlD4. The decomposition proceeds via two distinct processes at temperatures above 275 °C. However, the structures formed during decomposition seem to be different from the compounds formed during hydrogen release of early alkali metal aluminum hydrides. Full article
(This article belongs to the Special Issue Properties and Applications of Novel Light Metal Hydrides)
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Open AccessArticle Atomic-Site-Specific Analysis on Out-of-Plane Elasticity of Convexly Curved Graphene and Its Relationship to s p 2 to s p 3 Re-Hybridization
Crystals 2018, 8(2), 102; https://doi.org/10.3390/cryst8020102
Received: 15 January 2018 / Revised: 12 February 2018 / Accepted: 12 February 2018 / Published: 20 February 2018
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Abstract
The geometry of two-dimensional crystalline membranes is of interest given its unique synergistic interplay with their mechanical, chemical, and electronic properties. For one-atom-thick graphene, these properties can be substantially modified by bending at the nanometer scale. So far variations of the electronic properties
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The geometry of two-dimensional crystalline membranes is of interest given its unique synergistic interplay with their mechanical, chemical, and electronic properties. For one-atom-thick graphene, these properties can be substantially modified by bending at the nanometer scale. So far variations of the electronic properties of graphene under compressing and stretching deformations have been exclusively investigated by local-probe techniques. Here we report that the interatomic attractive force introduced by atomic force microscopy triggers “single”-atom displacement and consequently enables us to determine out-of-plane elasticities of convexly curved graphene including its atomic-site-specific variation. We have quantitatively evaluated the relationship between the out-of-plane displacement and elasticity of convexly curved graphene by three-dimensional force field spectroscopy on a side-wall of a hollow tube with a well-defined curvature. The substantially small intrinsic modulus that complies with continuum mechanics has been found to increase significantly at atomically specific locations, where s p 2 to s p 3 re-hybridization would certainly take place. Full article
(This article belongs to the Special Issue Graphene Mechanics)
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Open AccessReview Drug‑Drug and Drug‑Nutraceutical Cocrystal/Salt as Alternative Medicine for Combination Therapy: A Crystal Engineering Approach
Crystals 2018, 8(2), 101; https://doi.org/10.3390/cryst8020101
Received: 3 December 2017 / Revised: 1 February 2018 / Accepted: 12 February 2018 / Published: 18 February 2018
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Abstract
The pre-formulation of pharmaceutical cocrystals and salts is a concept of crystal engineering that has emerged as a promising technique for drug development in pharmaceutical industry. Recent introduction of pharmaceutical cocrystals in regulatory guidelines of US Food and Drug Administration (FDA) made them
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The pre-formulation of pharmaceutical cocrystals and salts is a concept of crystal engineering that has emerged as a promising technique for drug development in pharmaceutical industry. Recent introduction of pharmaceutical cocrystals in regulatory guidelines of US Food and Drug Administration (FDA) made them one of the potential alternatives when salt preparation is not feasible. Apart from generally regarded as safe (GRAS) coformers, drug‑drug and drug‑nutraceutical cocrystals are recent additions to pharmaceutical cocrystal family that have additional health benefits. Indeed, preparation of salt forms is a routine practice to deal with inadequacies associated with the active pharmaceutical ingredient (API) and happens to be a potentially reliable method. Amongst them, drug-drug and drug-nutraceutical cocrystals have drawn significant importance in the recent past as they reduce drug load and cost effects during multiple disease diagnosis. However, one has to be prudent in the selection of drug molecules, the presence of complementary hydrogen bond synthon, disease management during multiple disease therapy, etc. that play important roles in their preparation. That is the reason why drug–drug cocrystals are scarce in the literature compared to pharmaceutical cocrystals containing GRAS coformers and salt forms. Herein, we discuss case studies preferably the reported drug‑drug, drug‑nutraceutical cocrystals, and a few salts with an emphasis on their role in physicochemical property modulation. Full article
(This article belongs to the Special Issue Novel Pharmaceutical Cocrystals and Their Applications)
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Open AccessArticle Incorporation of Hexanuclear Mn(II,III) Carboxylate Clusters with a {Mn6O2} Core in Polymeric Structures
Crystals 2018, 8(2), 100; https://doi.org/10.3390/cryst8020100
Received: 11 January 2018 / Revised: 12 February 2018 / Accepted: 15 February 2018 / Published: 17 February 2018
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Abstract
A new series of hexanuclear mixed-valent carboxylate coordination clusters of the type [Mn6O2(O2CR)10L4] (R = CMe3; CHMe2) featuring a {MnII4MnIII2(μ4-O)2} core of composition [Mn6O2(O2CCMe3)10(Me3CCO2H)3(EtOH)]•(Me3CCO2H) (1), [Mn6O2(O2CCMe3)10(Me3CCO2H)2 (EtOH)2]•2(EtOH) (2) and [Mn6O2(O2CCMe3)10(Me3CCO2H)2(MeOH)2]•2(MeOH)•H2O (3), and coordination polymers which incorporate such clusters, namely [Mn6O2(O2CCHMe2)10(pyz)(MeOH)2]n (4), {[Mn6O2(O2CCHMe2)10(pyz)1.5(H2O)]•0.5(H2O)}n (5),
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A new series of hexanuclear mixed-valent carboxylate coordination clusters of the type [Mn6O2(O2CR)10L4] (R = CMe3; CHMe2) featuring a {MnII4MnIII2(μ4-O)2} core of composition [Mn6O2(O2CCMe3)10(Me3CCO2H)3(EtOH)]•(Me3CCO2H) (1), [Mn6O2(O2CCMe3)10(Me3CCO2H)2 (EtOH)2]•2(EtOH) (2) and [Mn6O2(O2CCMe3)10(Me3CCO2H)2(MeOH)2]•2(MeOH)•H2O (3), and coordination polymers which incorporate such clusters, namely [Mn6O2(O2CCHMe2)10(pyz)(MeOH)2]n (4), {[Mn6O2(O2CCHMe2)10(pyz)1.5(H2O)]•0.5(H2O)}n (5), and [Mn6O2(O2CCMe3)10(HO2CCMe3)2(en)]n (6), have been synthesized (where pyz = pyrazine, en = ethyl nicotinate). The modification of the cluster surface by a diverse combination of capped or bridging ligands attached to peripheral MnII atoms results in discrete clusters with a closed hydrophobic exterior shell in 1 and 2, supramolecular chains built through hydrogen bonded solvent molecule clusters in 3, linear coordination polymers in 4 and 6 or a ladder-like coordination polymer in 5. The H-bonded coordination polymers 4 and 5 form supramolecular layers in crystals. Full article
(This article belongs to the Special Issue Crystal Structure Analysis of Supramolecular and Porous Solids)
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Open AccessArticle Atomic Charges and Chemical Bonding in Y-Ga Compounds
Crystals 2018, 8(2), 99; https://doi.org/10.3390/cryst8020099
Received: 25 January 2018 / Revised: 13 February 2018 / Accepted: 14 February 2018 / Published: 16 February 2018
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Abstract
A negative deviation from Vegard rule for the average atomic volume versus yttrium content was found from experimental crystallographic information about the binary compounds of yttrium with gallium. Analysis of the electron density (DFT calculations) employing the quantum theory of atoms in molecules
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A negative deviation from Vegard rule for the average atomic volume versus yttrium content was found from experimental crystallographic information about the binary compounds of yttrium with gallium. Analysis of the electron density (DFT calculations) employing the quantum theory of atoms in molecules revealed an increase in the atomic volumes of both Y and Ga with the increase in yttrium content. The non-linear increase is caused by the strengthening of covalent Y-Ga interactions with stronger participation of genuine penultimate shell electrons (4d electrons of yttrium) in the valence region. Summing the calculated individual atomic volumes for a unit cell allows understanding of the experimental trend. With increasing yttrium content, the polarity of the Y-Ga bonding and, thus its ionicity, rises. The covalency of the atomic interactions in Y-Ga compounds is consistent with their delocalization from two-center to multi-center ones. Full article
(This article belongs to the Special Issue Experimental and Theoretical Electron Density Analysis of Crystals)
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Open AccessArticle The Electrical Properties of Tb-Doped CaF2 Nanoparticles under High Pressure
Crystals 2018, 8(2), 98; https://doi.org/10.3390/cryst8020098
Received: 9 January 2018 / Revised: 11 February 2018 / Accepted: 12 February 2018 / Published: 15 February 2018
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Abstract
The high-pressure transport behavior of CaF2 nanoparticles with 3 mol% Tb concentrations was studied by alternate-current impedance measurement. All of the electrical parameters vary abnormally at approximately 10.76 GPa, corresponding to the fluorite-cotunnite structural transition. The substitution of Ca2+ by Tb
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The high-pressure transport behavior of CaF2 nanoparticles with 3 mol% Tb concentrations was studied by alternate-current impedance measurement. All of the electrical parameters vary abnormally at approximately 10.76 GPa, corresponding to the fluorite-cotunnite structural transition. The substitution of Ca2+ by Tb3+ leads to deformation in the lattice, and finally lowers the transition pressure. The F ions diffusion, electronic transport, and charge-discharge process become more difficult with the rising pressure. In the electronic transport process, defects at grains play a dominant role. The charge carriers include both F ions and electrons, and electrons are dominant in the transport process. The Tb doping improves the pressure effect on the transport behavior of CaF2 nanocrystals. Full article
(This article belongs to the Special Issue High-Pressure Studies of Crystalline Materials)
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Open AccessArticle Crystal Structure of Shigella flexneri SF173 Reveals a Dimeric Helical Bundle Conformation
Crystals 2018, 8(2), 97; https://doi.org/10.3390/cryst8020097
Received: 29 December 2017 / Revised: 12 February 2018 / Accepted: 12 February 2018 / Published: 14 February 2018
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Abstract
We report the crystal structure and bioinformatic analysis of SF173, a functionally uncharacterized protein from the human enteropathogenic bacteria Shigella flexneri. The structure shows a tightly interlinked dimer formed by adimeric core comprising α2 and α3 helices from both subunits and swapping
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We report the crystal structure and bioinformatic analysis of SF173, a functionally uncharacterized protein from the human enteropathogenic bacteria Shigella flexneri. The structure shows a tightly interlinked dimer formed by adimeric core comprising α2 and α3 helices from both subunits and swapping the N-terminal α1 helix of each monomer. Structural inspection and genomic analysis results suggest that the SF173 might play its putative function by binding to SF172, the partially overlapped upstream product in the operon. As YaeO (an SF172 orthologue) has been identified to be an inhibitor of the bacterial transcription terminator Rho protein, SF173 is suggested to be involved in the regulation of Rho-dependent transcription termination, by inhibiting the Rho protein binding to SF172/YaeO. Full article
(This article belongs to the Special Issue Recent Advances in Protein Crystallography)
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Open AccessArticle Effects of Alloying Atoms on Antiphase Boundary Energy and Yield Stress Anomaly of L12 Intermetallics: First-Principles Study
Crystals 2018, 8(2), 96; https://doi.org/10.3390/cryst8020096
Received: 4 January 2018 / Revised: 2 February 2018 / Accepted: 2 February 2018 / Published: 12 February 2018
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Abstract
The antiphase boundary energies of {111} and {010} planes in L12 intermetallics (Ni3Ge, Ni3Si, Al3Sc, Ni3Al, Ni3Ga and Al3Ti) under different pressure are presented using first-principle methods. The yield stress
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The antiphase boundary energies of {111} and {010} planes in L1 2 intermetallics (Ni 3 Ge, Ni 3 Si, Al 3 Sc, Ni 3 Al, Ni 3 Ga and Al 3 Ti) under different pressure are presented using first-principle methods. The yield stress anomaly is predicted by the energy criterion p-factor based on the anisotropy of antiphase boundary energies and elasticity. These L1 2 intermetallics exhibit anomalous yield stress behavior except Al 3 Sc. It is found that pressure cannot introduce the transition between anomalous and normal behavior. In order to investigate the transition, Al 3 Sc, Ni 3 Si and Ni 3 Ge with substituting atoms are investigated in detail due to p-factors of them are close to the critical value p c = 3 . Al 3 Sc can change to anomalous when Sc atoms in {010} planes are substituted by Ti with plane concentration 25%. When Li substitutes Al in {111} planes, anomalous Al 3 Sc will change to normal. Ni 3 Si and Ni 3 Ge can exhibit normal yield stress behavior when Ge and Si in {111} planes are substituted by alloying atoms with plane concentrations 12.5% and 25%. When Ga and Al substitute in {010} planes, normal Ni 3 Si and Ni 3 Ge will revert to anomalous behavior. Therefore, transparent transition between normal and anomalous yield stress behavior in L1 2 intermetallics can be introduced by alloying atoms. Full article
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Open AccessArticle Ultra-Wide-Bandwidth Tunable Magnetic Fluid-Filled Hybrid Connected Dual-Core Photonic Crystal Fiber Mode Converter
Crystals 2018, 8(2), 95; https://doi.org/10.3390/cryst8020095
Received: 13 January 2018 / Revised: 7 February 2018 / Accepted: 10 February 2018 / Published: 12 February 2018
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Abstract
We propose a tunable magnetic fluid-filled hybrid photonic crystal fiber mode converter. Innovative design principles based on the hybrid connected dual-core photonic crystal fiber and magnetically modulated optical properties of magnetic fluid are developed and numerically verified. The mode converter was designed to
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We propose a tunable magnetic fluid-filled hybrid photonic crystal fiber mode converter. Innovative design principles based on the hybrid connected dual-core photonic crystal fiber and magnetically modulated optical properties of magnetic fluid are developed and numerically verified. The mode converter was designed to convert LP11 in the index-guiding core to the LP01 mode in the photonic bandgap-guiding core. By introducing the magnetic fluid into the air-hole located at the center of the photonic bandgap-guiding core, the mode converter can realize a high coupling efficiency and an ultra-wide bandwidth. The coupling efficiency can reach up to 99.9%. At a fixed fiber length, by adjusting the strength of the magnetic field, the coupling efficiency can reach up to 90% and 95% at wavelengths in the ranges of 1.33 µm–1.85 µm and 1.38 µm–1.75 µm, with bandwidth values reaching 0.52 µm and 0.37 µm, respectively. Moreover, it has a good manufacturing flexibility. The mode converter can be used to implement wideband mode-division multiplexing of few-mode optical fiber for high-capacity telecommunications. Full article
(This article belongs to the Special Issue Photonic Crystal Fiber)
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Open AccessArticle Mg2FeH6 Synthesis Efficiency Map
Crystals 2018, 8(2), 94; https://doi.org/10.3390/cryst8020094
Received: 19 January 2018 / Revised: 5 February 2018 / Accepted: 7 February 2018 / Published: 11 February 2018
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Abstract
The influences of the processing parameters on the Mg2FeH6 synthesis yield were studied. Mixtures of magnesium hydride (MgH2) and iron (Fe) were mechanically milled in a planetary ball mill under argon for 0.5-, 1-, 2- and 3-h periods
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The influences of the processing parameters on the Mg2FeH6 synthesis yield were studied. Mixtures of magnesium hydride (MgH2) and iron (Fe) were mechanically milled in a planetary ball mill under argon for 0.5-, 1-, 2- and 3-h periods and subsequently sintered at temperatures from 300–500 C under hydrogen. The reaction yield, phase content and hydrogen storage properties of the received materials were investigated. The morphologies of the powders after synthesis were studied by SEM. The synthesis effectiveness map was presented. The obtained results prove that synthesis parameters, such as the milling time and synthesis temperature, greatly influence the reaction yield and material properties and show that extended mechanical milling may not be beneficial to the reaction efficiency. Full article
(This article belongs to the Special Issue Properties and Applications of Novel Light Metal Hydrides)
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Open AccessArticle First-Principles Investigations of the Structural, Anisotropic Mechanical, Thermodynamic and Electronic Properties of the AlNi2Ti Compound
Crystals 2018, 8(2), 93; https://doi.org/10.3390/cryst8020093
Received: 26 December 2017 / Revised: 4 February 2018 / Accepted: 8 February 2018 / Published: 11 February 2018
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Abstract
In this paper, the electronic, mechanical and thermodynamic properties of AlNi2Ti are studied by first-principles calculations in order to reveal the influence of AlNi2Ti as an interfacial phase on ZTA (zirconia toughened alumina)/Fe. The results show that AlNi2
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In this paper, the electronic, mechanical and thermodynamic properties of AlNi2Ti are studied by first-principles calculations in order to reveal the influence of AlNi2Ti as an interfacial phase on ZTA (zirconia toughened alumina)/Fe. The results show that AlNi2Ti has relatively high mechanical properties, which will benefit the impact or wear resistance of the ZTA/Fe composite. The values of bulk, shear and Young’s modulus are 164.2, 63.2 and 168.1 GPa respectively, and the hardness of AlNi2Ti (4.4 GPa) is comparable to common ferrous materials. The intrinsic ductile nature and strong metallic bonding character of AlNi2Ti are confirmed by B/G and Poisson’s ratio. AlNi2Ti shows isotropy bulk modulus and anisotropic elasticity in different crystallographic directions. At room temperature, the linear thermal expansion coefficient (LTEC) of AlNi2Ti estimated by quasi-harmonic approximation (QHA) based on Debye model is 10.6 × 10−6 K−1, close to LTECs of zirconia toughened alumina and iron. Therefore, the thermal matching of ZTA/Fe composite with AlNi2Ti interfacial phase can be improved. Other thermodynamic properties including Debye temperature, sound velocity, thermal conductivity and heat capacity, as well as electronic properties, are also calculated. Full article
(This article belongs to the Special Issue Crystal Structure of Magnetic Materials)
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