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Crystals, Volume 11, Issue 9 (September 2021) – 141 articles

Cover Story (view full-size image): Subjected to the spherical curvature and confinement without edges of shells—surrounded by water and also enclosing a droplet of water—the long-range-ordered self-organization in liquid crystals can give rise to many new phenomena. Here, we see the phase transition from nematic to smectic order in a shell where the outer boundary imposes tangential and the inner normal director orientation. The conflicting boundary conditions lead to a nematic phase with precisely two antipodal topological defects, which then seed a well-ordered arrangement of focal conic defects in the smectic phase. The reduced order at the defects produces local reductions in density, leading to unconventional shell orientation if the shell is near-density-matched to the water phases. View this paper
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Article
Impact of Bias Temperature Instabilities on the Performance of Logic Inverter Circuits Using Different SiC Transistor Technologies
Crystals 2021, 11(9), 1150; https://0-doi-org.brum.beds.ac.uk/10.3390/cryst11091150 - 21 Sep 2021
Viewed by 486
Abstract
All electronic devices, in this case, SiC MOS transistors, are exposed to aging mechanisms and variability issues, that can affect the performance and stable operation of circuits. To describe the behavior of the devices for circuit simulations, physical models which capture the degradation [...] Read more.
All electronic devices, in this case, SiC MOS transistors, are exposed to aging mechanisms and variability issues, that can affect the performance and stable operation of circuits. To describe the behavior of the devices for circuit simulations, physical models which capture the degradation of the devices are required. Typically compact models based on closed-form mathematical expressions are often used for circuit analysis, however, such models are typically not very accurate. In this work, we make use of physical reliability models and apply them for aging simulations of pseudo-CMOS logic inverter circuits. The model employed is available via our reliability simulator Comphy and is calibrated to evaluate the impact of bias temperature instability (BTI) degradation phenomena on the inverter circuit’s performance made from commercial SiC power MOSFETs. Using Spice simulations, we extract the propagation delay time of inverter circuits, taking into account the threshold voltage drift of the transistors with stress time under DC and AC operating conditions. To achieve the highest level of accuracy for our evaluation we also consider the recovery of the devices during low bias phases of AC signals, which is often neglected in existing approaches. Based on the propagation delay time distribution, the importance of a suitable physical defect model to precisely analyze the circuit operation is discussed in this work too. Full article
(This article belongs to the Special Issue Robust Microelectronic Devices)
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Article
Growth and Characterization of Ce-Doped Luag Single Crystal Fibers from Transparent Ceramics by Laser-Heated Pedestal Method
Crystals 2021, 11(9), 1149; https://0-doi-org.brum.beds.ac.uk/10.3390/cryst11091149 - 21 Sep 2021
Viewed by 471
Abstract
Scintillation single crystal fibers (SCFs) have great potential applications in the new generation of high-energy ray and particle detectors due to their morphological advantages. In this work; Ce:LuAG SCFs with a diameter of 1 mm were grown along the direction of [111] by [...] Read more.
Scintillation single crystal fibers (SCFs) have great potential applications in the new generation of high-energy ray and particle detectors due to their morphological advantages. In this work; Ce:LuAG SCFs with a diameter of 1 mm were grown along the direction of [111] by laser-heated pedestal growth (LHPG) method using a transparent ceramic as the source rod; and a doping concentration was 0.1 at%, 0.3 at%, 1 at%, respectively. The effects of growth rate and annealing in air on the scintillation and optical properties of SCF are discussed in detail. The results of analyzing the absorption spectra; radioluminescence (RL) spectra; pulse-height spectra and fluorescence lifetime of SCFs show that the SCF maintains excellent scintillation performance while having a fiber structure. Therefore; Ce:LuAG SCF is a potential candidate material for detector. Full article
(This article belongs to the Special Issue Crystalline Fibers and Their Applications)
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Editorial
Highly Conductive Ceramics with Multiple Types of Mobile Charge Carriers
Crystals 2021, 11(9), 1148; https://0-doi-org.brum.beds.ac.uk/10.3390/cryst11091148 - 21 Sep 2021
Viewed by 511
Abstract
Functional ceramic materials are of interest in many applications due to their structural and chemical richness and the huge range of physical properties that can be generated and modified by the control of the former (electrical conductivity, thermo-mechanical properties, dielectric, piezoelectric, ferroelectric properties, [...] Read more.
Functional ceramic materials are of interest in many applications due to their structural and chemical richness and the huge range of physical properties that can be generated and modified by the control of the former (electrical conductivity, thermo-mechanical properties, dielectric, piezoelectric, ferroelectric properties, etc [...] Full article
Article
Crystalline S-Layer Protein Monolayers Induce Water Turbulences on the Nanometer Scale
Crystals 2021, 11(9), 1147; https://0-doi-org.brum.beds.ac.uk/10.3390/cryst11091147 - 20 Sep 2021
Viewed by 323
Abstract
Bacterial surface layers (S-layers) have been observed as the outermost cell envelope component in a wide range of bacteria and most archaea. They are one of the most common prokaryotic cell surface structures and cover the cells completely. It is assumed that S-layers [...] Read more.
Bacterial surface layers (S-layers) have been observed as the outermost cell envelope component in a wide range of bacteria and most archaea. They are one of the most common prokaryotic cell surface structures and cover the cells completely. It is assumed that S-layers provide selection advantages to prokaryotic cells in their natural habitats since they act as protective envelopes, as structures involved in cell adhesion and surface recognition, as molecular or ion traps, and as molecular sieves in the ultrafiltration range. In order to contribute to the question of the function of S-layers for the cell, we merged high-resolution cryo-EM and small-angle X-ray scattering datasets to build a coarse-grained functional model of the S-layer protein SbpA from Lysinibacillus sphaericus ATCC 4525. We applied the Navier–Stokes and the Poisson equations for a 2D section through the pore region in the self-assembled SbpA lattice. We calculated the flow field of water, the vorticity, the electrostatic potential, and the electric field of the coarse-grained model. From calculated local changes in the flow profile, evidence is provided that both the characteristic rigidity of the S-layer and the charge distribution determine its rheological properties. The strength of turbulence and pressure near the S-layer surface in the range of 10 to 50 nm thus support our hypothesis that the S-layer, due to its highly ordered repetitive crystalline structure, not only increases the exchange rate of metabolites but is also responsible for the remarkable antifouling properties of the cell surface. In this context, studies on the structure, assembly and function of S-layer proteins are promising for various applications in nanobiotechnology, biomimetics, biomedicine, and molecular nanotechnology. Full article
(This article belongs to the Special Issue Biomolecular Crystals Characterization by Powder Diffraction)
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Article
Ab Initio Simulation of the IR Spectrum of Hydrated Kaolinite
Crystals 2021, 11(9), 1146; https://0-doi-org.brum.beds.ac.uk/10.3390/cryst11091146 - 20 Sep 2021
Viewed by 348
Abstract
The hydration of the basal surfaces of kaolinite is studied by theoretical methods. The cluster method was used to simulate the positions of atoms. The positions of the atoms of the basal surfaces of dry and hydrated minerals are optimized by minimizing the [...] Read more.
The hydration of the basal surfaces of kaolinite is studied by theoretical methods. The cluster method was used to simulate the positions of atoms. The positions of the atoms of the basal surfaces of dry and hydrated minerals are optimized by minimizing the total energy in the Hartree–Fock approximation. The adsorption energies of water molecules were calculated taking into account the fourth-order correlation corrections of Møller–Plesset perturbation theory. The formation of the IR spectrum of kaolinite in the range of wave numbers 2500–4500 cm−1 is studied. The experimentally observed effect of the change in relative intensity and position of the band with a change in the moisture content of the sample is interpreted. Full article
(This article belongs to the Special Issue Surfaces and Interfaces of Clay Minerals)
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Article
Study on the Microstructure and Spectra of Regrown Quartz Crystals from Chinese Jewelry Market
Crystals 2021, 11(9), 1145; https://0-doi-org.brum.beds.ac.uk/10.3390/cryst11091145 - 19 Sep 2021
Viewed by 496
Abstract
Regrown quartz crystals consist of the natural section and the synthetic section grown by hydrothermal technique, which has become popular on the Chinese jewelry market in recent years. Similar gemological properties to those of natural quartz have brought challenges to gem identification and [...] Read more.
Regrown quartz crystals consist of the natural section and the synthetic section grown by hydrothermal technique, which has become popular on the Chinese jewelry market in recent years. Similar gemological properties to those of natural quartz have brought challenges to gem identification and also new questions to scientific research. In this study, microstructure and spectral characteristics of the two sections of regrown quartz crystals were investigated by three dimensional computed tomography system and infrared spectroscopy. Results showed that the natural section has a higher porosity and there are also many micron- to millimeter-sized pores on the interface of the two sections. Different infrared absorption peaks of the two sections at the 3300–3600 cm−1 range were mainly attributed to the different existence state of OH groups. The distinction of microstructure and spectral characteristics between the natural and synthetic sections indicate their different growth condition. Compared with natural quartz, a relatively stable growth environment during the synthetic process leads to a lower porosity and the alkali growth solution could result in the change of the existence state of OH groups in the regrown quartz crystals. Full article
(This article belongs to the Special Issue Gem Crystals)
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Article
Novel NiMgOH-rGO-Based Nanostructured Hybrids for Electrochemical Energy Storage Supercapacitor Applications: Effect of Reducing Agents
Crystals 2021, 11(9), 1144; https://0-doi-org.brum.beds.ac.uk/10.3390/cryst11091144 - 19 Sep 2021
Viewed by 391
Abstract
This paper describes the synthesis and characterization of NiMgOH-rGO nanocomposites made using a chemical co-precipitation technique with various reducing agents (e.g., NaOH and NH4OH) and reduced graphene oxide at 0.5, 1, and 1.5 percent by weight. UV-visible spectroscopy, Fourier-transform infrared spectroscopy, [...] Read more.
This paper describes the synthesis and characterization of NiMgOH-rGO nanocomposites made using a chemical co-precipitation technique with various reducing agents (e.g., NaOH and NH4OH) and reduced graphene oxide at 0.5, 1, and 1.5 percent by weight. UV-visible spectroscopy, Fourier-transform infrared spectroscopy, X-ray diffraction, a particle size analyzer, and cyclic voltammetry were used to characterize the composite materials. The formation of the NiMgOH-rGO nanocomposite with crystallite sizes in the range of 10–40 nm was inferred by X-ray diffraction patterns of materials, which suggested interlayers of Ni(OH)2 and Mg(OH)2. The interactions between the molecules were detected using Fourier-transform infrared spectroscopy, while optical properties were studied using UV-visible spectroscopy. A uniform average particle size distribution in the range of 1–100 nm was confirmed by the particle size analyzer. Using cyclic voltammetry and galvanostatic charge/discharge measurements in a 6 M KOH solution, the electrochemical execution of NiMgOH-rGO nanocomposites was investigated. At a 1 A/g current density, the NiMgOH-rGO nanocomposites prepared with NH4OH as a reducing agent had a higher specific capacitance of 1977 F/g. The electrochemical studies confirmed that combining rGO with NiMgOH increased conductivity. Full article
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Article
The Architectonics Features of Heterostructures for IR Range Detectors Based on Polycrystalline Layers of Lead Chalcogenides
Crystals 2021, 11(9), 1143; https://0-doi-org.brum.beds.ac.uk/10.3390/cryst11091143 - 19 Sep 2021
Viewed by 385
Abstract
A model is developed for the formation of porous intragranular architectonics of nanostructured polycrystalline layers of lead chalcogenides for photodetectors and IR emitters. The layers are obtained under the conditions of thermal evaporation in a quasi-closed volume by the “hot wall” method followed [...] Read more.
A model is developed for the formation of porous intragranular architectonics of nanostructured polycrystalline layers of lead chalcogenides for photodetectors and IR emitters. The layers are obtained under the conditions of thermal evaporation in a quasi-closed volume by the “hot wall” method followed by sensitizing heat treatment in an iodine-containing atmosphere. Model concepts are developed considering the experimental results of studying the intragranular structure of lead chalcogenides through original combined AFM methods over the cross-section of porous grains (cores) encapsulated by an oxide shell (lateral force microscopy and local tunneling I–V spectroscopy). Full article
(This article belongs to the Special Issue Hierarchical Composite Materials)
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Article
Direct Observation of Induced Graphene and SiC Strengthening in Al–Ni Alloy via the Hot Pressing Technique
Crystals 2021, 11(9), 1142; https://0-doi-org.brum.beds.ac.uk/10.3390/cryst11091142 - 18 Sep 2021
Viewed by 701
Abstract
In this study, Al/5 Ni/0.2 GNPs/x SiC (x = 5, 10, 15, and 20 wt%) nanocomposites were constituted using the powder metallurgy–hot pressing technique. The SiC particles and GNPs were coated with 3 wt% Ag using the electroless deposition technique then mixed with [...] Read more.
In this study, Al/5 Ni/0.2 GNPs/x SiC (x = 5, 10, 15, and 20 wt%) nanocomposites were constituted using the powder metallurgy–hot pressing technique. The SiC particles and GNPs were coated with 3 wt% Ag using the electroless deposition technique then mixed with an Al matrix and 5% Ni using ball milling. The investigated powders were hot-pressed at 550 °C and 600 °C and 800 Mpa. The produced samples were evaluated by studying their densification, microstructure, phase, chemical composition, hardness, compressive strength, wear resistance, and thermal expansion. A new intermetallic compound formed between Al and Ni, which is aluminum nickel (Al3Ni). Graphene reacted with the Ni and formed the nickel carbide Ni3C. Additionally, it reacted with the SiC and formed the nickel–silicon composite Ni31Si12 at different percentages. A proper distribution for Ni, GNs, and SiC particles and excellent adhesion were observed. No grain boundaries between the Al matrix particles were discovered. Slight increases in the density values and quite high convergence were revealed. The addition of 0.2 wt% GNs to Al-5Ni increased the hardness value by 47.38% and, by adding SiC-Ag to the Al-5Ni-0.2GNs, the hardness increased gradually. The 20 wt% sample recorded 121.6 HV with a 56.29% increment. The 15 wt% SiC sample recorded the highest compressive strength, and the 20 wt% SiC sample recorded the lowest thermal expansion at the different temperatures. The five Al-Ni-Gr-SiC samples were tested as an electrode for electro-analysis processes. A zinc oxide thin film was successfully prepared by electrodeposition onto samples using a zinc nitrate aqueous solution at 25 °C. The electrodeposition was performed using the linear sweep voltammetric and potentiostatic technique. The effect of the substrate type on the deposition current was fully studied. Additionally, the ohmic resistance polarization values were recorded for the tested samples in a zinc nitrate medium. The results show that the sample containing the Al-5 Ni-0.2 GNs-10% SiC composite is the most acceptable sample for these purposes. Full article
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Article
Broadband Tunable Terahertz Beam Deflector Based on Liquid Crystals and Graphene
Crystals 2021, 11(9), 1141; https://0-doi-org.brum.beds.ac.uk/10.3390/cryst11091141 - 18 Sep 2021
Viewed by 373
Abstract
Terahertz (THz) technology has unique applications in, for example, wireless communication, biochemical characterization, and security inspection. However, high-efficiency, low-cost, and actively tunable THz modulators are still scarce. We propose a broadband tunable THz beam deflector based on liquid crystals (LCs). By a periodic [...] Read more.
Terahertz (THz) technology has unique applications in, for example, wireless communication, biochemical characterization, and security inspection. However, high-efficiency, low-cost, and actively tunable THz modulators are still scarce. We propose a broadband tunable THz beam deflector based on liquid crystals (LCs). By a periodic gradual distribution of the orientation of the LC in one direction, a frequency-independent geometric phase modulation is obtained. The LC device with this specific orientation distribution was obtained through ultraviolet polarization exposure. We have verified the broadband beam deflection in both the simulation and experiment. The device can achieve a good spin-coupled beam deflection effect in the 0.8–1.2 Thz band, and the average polarization conversion efficiency exceeds 70%. Moreover, because the electro-optical responsivity of LCs is excellent, graphene transparent electrode layers introduced on the upper and lower substrates enable the deflection modulation to be switched and dynamic tuning to be achieved. Full article
(This article belongs to the Special Issue Liquid Crystals in China)
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Article
Fabrication and Evaluation of Low-Cost CrSi2 Thermoelectric Legs
Crystals 2021, 11(9), 1140; https://0-doi-org.brum.beds.ac.uk/10.3390/cryst11091140 - 18 Sep 2021
Viewed by 439
Abstract
CrSi2 is a promising thermoelectric material constituted of non-toxic and earth abundant elements that offer good perspectives for the mass production of inexpensive and reliable thermoelectric modules for waste heat recovery. Realization of robust metallic contacts with low electrical and thermal resistances [...] Read more.
CrSi2 is a promising thermoelectric material constituted of non-toxic and earth abundant elements that offer good perspectives for the mass production of inexpensive and reliable thermoelectric modules for waste heat recovery. Realization of robust metallic contacts with low electrical and thermal resistances on thermoelectric materials is crucial to maximize the conversion efficiency of such a device. In this article, the metallization of an undoped CrSi2 with Ti and Nb using a conventional Spark Plasma Sintering process is explored and discussed. These contact metals were selected because they have compatible thermal expansion coefficients with those of CrSi2, which were determined in this study by X-ray Diffraction in the temperature range 299–899 K. Ti was found to be a promising contact metal offering both strong adhesion on CrSi2 and negligible electrical contact resistance (<1 μΩ cm2). However, metallization with Nb resulted in the formation of cracks caused by large internal stress inside the sample during the fabrication process and the diffusion of Si in the metallic layer. A maximum conversion efficiency of 0.3% was measured for a sandwiched Ti/CrSi2/Ti thermoelectric leg placed inside a thermal gradient of 427 K. The preliminary results obtained and discussed in this article on a relatively simple case study aim to initiate the development of more reliable and efficient CrSi2 thermoelectric legs with an optimized design. Full article
(This article belongs to the Special Issue Thermoelectrics: from Materials to Devices)
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Article
Understanding of Photophysical Processes in DIO Additive-Treated PTB7:PC71BM Solar Cells
Crystals 2021, 11(9), 1139; https://0-doi-org.brum.beds.ac.uk/10.3390/cryst11091139 - 18 Sep 2021
Viewed by 336
Abstract
1,8-diiodooctane (DIO) additive is an important method for optimizing the morphology and device performance of polythieno[3,4-b]-thiophene-co-benzodithiophene (PTB7)-based polymer solar cells. However, the effect of DIO additive on charge photogeneration dynamics of PTB7-based polymer solar cells is still poorly understood. In this work, the [...] Read more.
1,8-diiodooctane (DIO) additive is an important method for optimizing the morphology and device performance of polythieno[3,4-b]-thiophene-co-benzodithiophene (PTB7)-based polymer solar cells. However, the effect of DIO additive on charge photogeneration dynamics of PTB7-based polymer solar cells is still poorly understood. In this work, the effect of DIO additive on the carrier photogeneration dynamics, as well as device performance of PTB7: [6,6]-phenyl-C71-butyric acid methyl ester (PC71BM) solar cells was studied. Bias-dependent photoluminescence (PL) experiments of a neat PTB7 device show that the exciton cannot be dissociated by the electric field in the device within the operating voltage range, but it can be effectively dissociated by the high electric field. PL and time-resolved PL studies show that DIO additive reduces the phase size of PTB7 in the blend film, resulting in an increased exciton dissociation efficiency. The carrier recombination processes were studied by transient absorption, which shows geminate carrier recombination was suppressed in the DIO-treated PTB7:PC71BM device in ultrafast time scale. The increased exciton dissociation efficiency and suppressed carrier recombination in ultrafast time scale play an important role for DIO-treated PTB7:PC71BM solar cells to attain a higher power conversion efficiency. Full article
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Article
Pressure- and Temperature-Dependent Crystallization Kinetics of Isotactic Polypropylene under Process Relevant Conditions
Crystals 2021, 11(9), 1138; https://0-doi-org.brum.beds.ac.uk/10.3390/cryst11091138 - 18 Sep 2021
Viewed by 258
Abstract
In this study, a non-nucleated homopolymer (HP) and random copolymer (RACO), as well as a nucleated HP and heterophasic copolymer (HECO) were investigated regarding their crystallization kinetics. Using pvT-measurements and fast scanning chip calorimetry (FSC), the crystallization behavior was analyzed as a function [...] Read more.
In this study, a non-nucleated homopolymer (HP) and random copolymer (RACO), as well as a nucleated HP and heterophasic copolymer (HECO) were investigated regarding their crystallization kinetics. Using pvT-measurements and fast scanning chip calorimetry (FSC), the crystallization behavior was analyzed as a function of pressure, cooling rate and temperature. It is shown that pressure and cooling rate have an opposite influence on the crystallization temperature of the materials. Furthermore, the addition of nucleating agents to the material has a significant effect on the maximum cooling rate at which the formation of α-crystals is still possible. The non-nucleated HP and RACO materials show significant differences that can be related to the sterically hindering effect of the comonomer units of RACO on crystallization, while the nucleated materials HP and HECO show similar crystallization kinetics despite their different structures. The pressure-dependent shift factor of the crystallization temperature is independent of the material. The results contribute to the description of the relationship between the crystallization kinetics of the material and the process parameters influencing the injection-molding induced morphology. This is required to realize process control in injection molding in order to produce pre-defined morphologies and to design material properties. Full article
(This article belongs to the Topic Polymer Crystallization)
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Article
Physicochemical, Photocatalytic, Antibacterial, and Antioxidant Screening of Bergenia Ciliata Mediated Nickel Oxide Nanoparticles
Crystals 2021, 11(9), 1137; https://0-doi-org.brum.beds.ac.uk/10.3390/cryst11091137 - 18 Sep 2021
Viewed by 249
Abstract
This study was planned to synthesize a multifunctional nanomaterial that can effectively encounter the organic pollutants, multidrug-resistant bacteria and reactive free radicals. The Bergenia ciliate (B. ciliate) leaves extract was used as a reducing and capping agent for the synthesis of nickel oxide [...] Read more.
This study was planned to synthesize a multifunctional nanomaterial that can effectively encounter the organic pollutants, multidrug-resistant bacteria and reactive free radicals. The Bergenia ciliate (B. ciliate) leaves extract was used as a reducing and capping agent for the synthesis of nickel oxide nanoparticles (NiO NP). The physicochemical properties were studied through X-ray diffractometre (XRD), energy dispersive X-ray (EDX), scanning electron microscopy (SEM), transmission electron microscopy (TEM), UV-visible and Fourier transform infrared (FTIR) spectroscopies. The highly crystalline monoclinic NiO NPs were synthesized with crystallite size of 27.45 nm. The average particle size derived from TEM micrograph was 49.35 nm whereas the calculated band gap for NiO NPs was 3.78 eV. The photocatalytic study shows that 92.17% of the rhodamine 6G (Rh-6G) was efficiently degraded in the presence of NiO NPs. The agar well diffusion method was applied to examine the antibacterial activity of NiO NPs and the activity was found higher against Gram-negative bacteria (GNB) as compared to Gram-positive bacteria (GPB). The ABTS free radical scavenging activity was also performed, however, the activity was found less than the standard. Full article
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Article
Mechanical Properties of Pack Carburized SCM 420 Steel Processed Using Natural Shell Powders and Extended Carburization Time
Crystals 2021, 11(9), 1136; https://0-doi-org.brum.beds.ac.uk/10.3390/cryst11091136 - 18 Sep 2021
Viewed by 398
Abstract
The feasibility of using coconut shell powder (CSP) and dog conch shell powder (DCSP) as carburizing media in the pack carburization of SCM 420 steel was investigated. The carbon content and surface hardness of the carburized specimens prepared with different CSP:DCSP ratios and [...] Read more.
The feasibility of using coconut shell powder (CSP) and dog conch shell powder (DCSP) as carburizing media in the pack carburization of SCM 420 steel was investigated. The carbon content and surface hardness of the carburized specimens prepared with different CSP:DCSP ratios and carburizing durations were examined and compared. A CSP:DCSP ratio of 60%:40% and an extended carburizing time of 12 h were found to increase the carbon content of the carburized specimens to 1.14 ± 0.007 wt%. Furthermore, the surface hardness was significantly improved to 961.3 ± 4.918 HV following water quenching. Finally, the thickness of the carburized layer of the quenched specimens increased by around 2.5 times as the carburizing duration was increased from 3 to 12 h. Full article
(This article belongs to the Special Issue Crystals for Optoelectronics)
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Article
Step Bunches, Nanowires and Other Vicinal “Creatures”—Ehrlich–Schwoebel Effect by Cellular Automata
Crystals 2021, 11(9), 1135; https://0-doi-org.brum.beds.ac.uk/10.3390/cryst11091135 - 18 Sep 2021
Viewed by 752
Abstract
Different patterns can be created on the surface of growing crystals, among which the step bunches and/or step meanders are two of the most studied. The Ehrlich–Schwoebel effect at the surface steps is considered one of the “usual suspects” of such patterning. A [...] Read more.
Different patterns can be created on the surface of growing crystals, among which the step bunches and/or step meanders are two of the most studied. The Ehrlich–Schwoebel effect at the surface steps is considered one of the “usual suspects” of such patterning. A direct step barrier is when it is easier to attach a particle to the step from the lower terrace than from the upper terrace. Thus, during the process of crystal growth leads to the formation of meanders, while an inverse barrier leads to step bunching. Based on our vicinal Cellular Automaton model, but this time in (2 + 1)D, we show that the combination of a direct and inverse step barrier and the proper selection of the potential of the well between them leads to the formation of bunched step structures. Following this is the formation of anti-bands. In addition, changing the height of the direct step barrier leads to the growth of nanocolumns, nanowires, and nanopyramids or meanders, in the same system. Full article
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Article
Effect of Graphene on Ice Polymorph
Crystals 2021, 11(9), 1134; https://0-doi-org.brum.beds.ac.uk/10.3390/cryst11091134 - 18 Sep 2021
Viewed by 544
Abstract
Recently, ice with stacking disorder structure, consisting of random sequences of cubic ice (Ic) and hexagonal ice (Ih) layers, was reported to be more stable than pure Ih/Ic. Due to a much lower free energy [...] Read more.
Recently, ice with stacking disorder structure, consisting of random sequences of cubic ice (Ic) and hexagonal ice (Ih) layers, was reported to be more stable than pure Ih/Ic. Due to a much lower free energy barrier of heterogeneous nucleation, in practice, the freezing process of water is controlled by heterogeneous nucleation triggered by an external medium. Therefore, we carry out molecular dynamic simulations to explore how ice polymorphism depends on the lattice structure of the crystalline substrates on which the ice is grown, focusing on the primary source of atmospheric aerosols, carbon materials. It turns out that, during the nucleation stage, the polymorph of ice nuclei is strongly affected by graphene substrates. For ice nucleation on graphene, we find Ih is the dominant polymorph. This can be attributed to structural similarities between graphene and basal face of Ih. Our results also suggest that the substrate only affects the polymorph of ice close to the graphene surface, with the preference for Ih diminishing as the ice layer grows. Full article
(This article belongs to the Special Issue 2D Crystalline Monolayer Nanosheets)
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Article
Preparation of Zinc Oxide and Zinc Ferrite from Zinc Hypoxide by Wet Process and Electrochemistry
Crystals 2021, 11(9), 1133; https://0-doi-org.brum.beds.ac.uk/10.3390/cryst11091133 - 18 Sep 2021
Viewed by 642
Abstract
With the increase of zinc resource consumption, the recovery and utilization of zinc resources in zinc suboxide has become one of the current research hotspots. In this study, the electrochemical method was used to remove the impurities in the zinc leaching night and [...] Read more.
With the increase of zinc resource consumption, the recovery and utilization of zinc resources in zinc suboxide has become one of the current research hotspots. In this study, the electrochemical method was used to remove the impurities in the zinc leaching night and enrich the zinc ferrite in the ammonia leaching residue for the solution and ammonia leaching slag after the ammonia leaching of zinc hypoxide, in order to realize the comprehensive utilization of the essence of zinc immersion night and new resources. The results showed that the reduction potentials of copper, lead, cadmium, and zinc in the ammonia leaching solution were analyzed by electrochemical testing methods to be −0.76 V, −0.82 V, −0.94 V, and −1.3 V, respectively. Through constant potential electrodeposition, the removal rate of copper, lead, cadmium. The removal rate of cadmium is 98.73%, and the removal rate of lead and copper is more than 99%. The purified ammonia leaching solution is evaporated at 90 °C for 25 min to obtain basic zinc carbonate. The purity of ZnO obtained after calcination at 500 °C for 120 min is 96.31%. The ammonia leaching residue was pickled with 3 mol·L1 acetic acid for 30 min to effectively remove PbCO3, and then magnetic separation was carried out with a current intensity of 1.4 A. The final zinc ferrite content was 83.83%. Full article
(This article belongs to the Special Issue Metallurgical Slag)
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Article
Bandgap and Carrier Dynamic Controls in CsPbBr3 Nanocrystals Encapsulated in Polydimethylsiloxane
Crystals 2021, 11(9), 1132; https://0-doi-org.brum.beds.ac.uk/10.3390/cryst11091132 - 17 Sep 2021
Viewed by 411
Abstract
Bandgap tunability through ion substitution is a key feature of lead halide perovskite nanocrystals (LHP-NCs). However, the low stability and low luminescent performance of CsPbCl3 hinder their full-color applications. In this work, quantum confinement effect (QCE) was utilized to control the bandgap [...] Read more.
Bandgap tunability through ion substitution is a key feature of lead halide perovskite nanocrystals (LHP-NCs). However, the low stability and low luminescent performance of CsPbCl3 hinder their full-color applications. In this work, quantum confinement effect (QCE) was utilized to control the bandgap of CsPbBr3 NCs instead of using unstable CsPbCl3, which possess much higher emission efficiency in blue spectra region. Studies of microstructures, optical spectra and carrier dynamics revealed that tuning the reaction temperature was an effective way of controlling the NC sizes as well as QCE. Furthermore, the obtained CsPbBr3 NCs were encapsulated in a PDMS matrix while maintaining their size distribution and quantum-confined optoelectronic properties. The encapsulated samples showed long-term air and water stability. These results provide valuable guidance for both applications of LHP-NCs and principal investigation related to the carrier transition in LHP-NCs. Full article
(This article belongs to the Special Issue Advances of Low-Dimensional Metal Halide Perovskite Materials)
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Review
Advances of Yb:CALGO Laser Crystals
Crystals 2021, 11(9), 1131; https://0-doi-org.brum.beds.ac.uk/10.3390/cryst11091131 - 17 Sep 2021
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Abstract
Yb:CaGdAlO4, or Yb:CALGO, a new laser crystal, has been attracting increasing attention recently in a myriad of laser technologies. This crystal features salient thermal, spectroscopic and mechanical properties, which enable highly efficient and safe generation of continuous-wave radiations and ultrafast pulses [...] Read more.
Yb:CaGdAlO4, or Yb:CALGO, a new laser crystal, has been attracting increasing attention recently in a myriad of laser technologies. This crystal features salient thermal, spectroscopic and mechanical properties, which enable highly efficient and safe generation of continuous-wave radiations and ultrafast pulses with ever short durations. More specifically, its remarkable thermal-optic property and its high conversion efficiency allow high-power operation. Its high nonlinear coefficient facilitates study of optimized mode locking lasers. Besides, its ultrabroad and flat-top emission band benefits the generation of complex structured light with outstanding tunability. In this paper, we review the recent advances in the study of Yb:CALGO, covering its physical properties as well as its growing applications in various fields and prospect for future development. Full article
(This article belongs to the Special Issue Advanced Laser Technology and Applications)
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Article
Near-Infrared Spectroscopy Study of Serpentine Minerals and Assignment of the OH Group
Crystals 2021, 11(9), 1130; https://0-doi-org.brum.beds.ac.uk/10.3390/cryst11091130 - 17 Sep 2021
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Abstract
Three different kinds of serpentine mineral samples were investigated using Fourier transform near-infrared spectroscopy (FTNIR). The results show that there are obvious differences in the characteristic infrared spectra of the three serpentine group minerals (lizardite, chrysotile, and antigorite), which can easily be used [...] Read more.
Three different kinds of serpentine mineral samples were investigated using Fourier transform near-infrared spectroscopy (FTNIR). The results show that there are obvious differences in the characteristic infrared spectra of the three serpentine group minerals (lizardite, chrysotile, and antigorite), which can easily be used to identify these serpentine minerals. The combination of weak and strong peaks in the spectrum of lizardite appears at 3650 and 3690 cm−1, while the intensities of the peaks at 4281 and 4301 cm−1 (at 7233 and 7241 cm−1, respectively) are similar. A combination of weak and strong peaks in chrysotile appears at 3648 and 3689 cm−1 and at 4279 and 4302 cm−1, and a single strong peak appears at 7233 cm−1. In antigorite, there are strong single peaks at 3674, 4301, and 7231 cm−1, and the remaining peaks are shoulder peaks or are not obvious. The structural OH mainly appears as characteristic peaks in four regions, 500–720, 3600–3750, 4000–4600, and 7000–7600 cm−1, corresponding to the OH bending vibration, the OH stretching vibration, the OH secondary combination vibration, and the OH overtone vibration, respectively. In the combined frequency vibration region, the characteristic peak near 4300 cm−1 is formed by the combination of the internal and external stretching vibrations and bending vibrations of the structural OH group. The overtone vibrations of the OH stretching vibration appear near 7200 cm−1, and the practical factor is about 1.965. The near-infrared spectra of serpentine minerals are closely related to their structural differences and isomorphous substitutions. Therefore, near-infrared spectroscopy can be used to identify serpentine species and provides a basis for studies on the genesis and metallogenic environment of these minerals. Full article
(This article belongs to the Special Issue Gem Crystals)
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Article
The Structure and Property of Two Different Metal-Organic Frameworks Based on N/O-Donor Mixed Ligands
Crystals 2021, 11(9), 1129; https://0-doi-org.brum.beds.ac.uk/10.3390/cryst11091129 - 17 Sep 2021
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Abstract
Two different metal-organic frameworks (MOFs) [Cd2(AZN)(HAZN)(btc)(Hbtc)·4H2O]·2H2O (1), and [Zn3(AZN)2(btc)2·4H2O] (2) were synthesized by the reactions of different metal salts with mixed ligands of 1-(4-(1H-imidazol-5-yl)phenyl)-1H-1,2,4-triazole (AZN) [...] Read more.
Two different metal-organic frameworks (MOFs) [Cd2(AZN)(HAZN)(btc)(Hbtc)·4H2O]·2H2O (1), and [Zn3(AZN)2(btc)2·4H2O] (2) were synthesized by the reactions of different metal salts with mixed ligands of 1-(4-(1H-imidazol-5-yl)phenyl)-1H-1,2,4-triazole (AZN) and trimesic acid (H3btc). The different metal centers in the reaction condition have important impact on the resulting structures of MOFs 1 and 2. Compound 1 is a one-dimensional (1D) chain structure, while 2 features a three-dimensional (3D) framework with 3-fold interpenetration topology of Point (Schläfli) symbol of (6·82)4(62·82·102). Furthermore, the luminescent properties have been studied for MOFs 1 and 2. Full article
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Article
Comparison of Spatial Structures and Packaging of Phosphorybosil Pyrophosphate Synthetase 2 from Thermus thermophilus HB27 in Rhombohedral and Tetragonal Crystals
Crystals 2021, 11(9), 1128; https://0-doi-org.brum.beds.ac.uk/10.3390/cryst11091128 - 16 Sep 2021
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Abstract
We report the spatial structure of phosphoribosyl pyrophosphate synthetase 2 from the thermophilic bacterium Thermus thermophilus HB27 (TthPRPPS2) obtained at a 1.85 Å resolution using a diffraction set collected from rhombohedral crystals (space group R32-h), grown with lithium sulfate as [...] Read more.
We report the spatial structure of phosphoribosyl pyrophosphate synthetase 2 from the thermophilic bacterium Thermus thermophilus HB27 (TthPRPPS2) obtained at a 1.85 Å resolution using a diffraction set collected from rhombohedral crystals (space group R32-h), grown with lithium sulfate as a precipitant. This crystal structure was compared with the structure of TthPRPPS2, previously obtained at a 2.2 Å resolution using diffraction sets from the tetragonal crystals (space group P41212), grown with ammonium sulfate as a precipitant. The comparison of these structures allows the study of the differences between protein molecules in both crystalline structures, as well as the packaging of enzyme molecules in crystals of both spatial groups. Our results may contribute to the research of the structural basis of catalytic activity and substrate specificity of this enzyme. Full article
(This article belongs to the Special Issue Protein Crystallography: Achievements and Challenges)
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Article
Microstructure and Mechanical Properties of Diffusion-Bonded CoCrNi-Based Medium-Entropy Alloy to DD5 Single-Crystal Superalloy Joint
Crystals 2021, 11(9), 1127; https://0-doi-org.brum.beds.ac.uk/10.3390/cryst11091127 - 16 Sep 2021
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Abstract
This study focuses on the diffusion bonding of a CoCrNi-based medium-entropy alloy (MEA) to a DD5 single-crystal superalloy. The microstructure and mechanical properties of the joint diffusion-bonded at variable bonding temperatures were investigated. The formation of diffusion zone, mainly composed of the Ni [...] Read more.
This study focuses on the diffusion bonding of a CoCrNi-based medium-entropy alloy (MEA) to a DD5 single-crystal superalloy. The microstructure and mechanical properties of the joint diffusion-bonded at variable bonding temperatures were investigated. The formation of diffusion zone, mainly composed of the Ni3(Al, Ti)-type γ′ precipitates and Ni-rich MEA matrix, effectively guaranteed the reliable joining of MEA and DD5 substrates. As the bonding temperature increased, so did the width of the diffusion zone, and the interfacial microvoids significantly closed, representing the enhancement of interface bonding. Both tensile strength and elongation of the joint diffusion-bonded at 1110 °C were superior to those of the joints diffusion-bonded at low temperatures (1020, 1050, and 1080 °C), and the maximum tensile strength and elongation of 1045 MPa and 22.7% were obtained. However, elevated temperature produced an adverse effect that appeared as grain coarsening of the MEA substrate. The ductile fracture of the joint occurred in the MEA substrate (1110 °C), whereas the tensile strength was lower than that of the MEA before diffusion bonding (approximately 1.3 GPa). Full article
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Article
Structures of a Phosphoryl Derivative of 4-Allyl-2,4-dihydro-3H-1,2,4-triazole-3-thione: An Illustrative Example of Conformational Polymorphism
Crystals 2021, 11(9), 1126; https://0-doi-org.brum.beds.ac.uk/10.3390/cryst11091126 - 15 Sep 2021
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Abstract
Two polymorphic forms of a conformationally flexible molecule, 5-[(Diphenylphosphoryl)methyl]-4-(prop-2-en-1-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione, were obtained by crystallization and characterized by X-ray diffraction analysis and differential scanning calorimetry. The relative stability of polymorphic forms was estimated with DFT calculations of crystal structures and isolated molecules. It turns out, [...] Read more.
Two polymorphic forms of a conformationally flexible molecule, 5-[(Diphenylphosphoryl)methyl]-4-(prop-2-en-1-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione, were obtained by crystallization and characterized by X-ray diffraction analysis and differential scanning calorimetry. The relative stability of polymorphic forms was estimated with DFT calculations of crystal structures and isolated molecules. It turns out, that in the first more dense polymorph with higher cohesion energy and crystal lattice energy, the molecule adopts an energetically unfavorable conformation, and forms dimers with lower H-bond strength, as compared to the second polymorph. On the other hand, in the second polymorph, the molecule adopts almost the lowest-energy conformation and forms infinite chains via strong H-bonds. The first form that seems to be more thermodynamically stable at room temperature transforms into the second form via two endothermic phase transitions; the apparent irreversibility of the transition is due to high energy difference between the molecular conformations in crystals. Full article
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Article
Structural, Optical, and Photocatalytic Properties of ZnSe Nanoparticles Influenced by the Milling Time
Crystals 2021, 11(9), 1125; https://0-doi-org.brum.beds.ac.uk/10.3390/cryst11091125 - 15 Sep 2021
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Abstract
ZnSe nanoparticles (NPs) were prepared by combining both hydrothermal and mechanical milling methods. Transmission electron microscopy images show that fabricated ZnSe NPs with a sphere-like shape have an average size (d) in the range of 20–100 nm, affected by changing the [...] Read more.
ZnSe nanoparticles (NPs) were prepared by combining both hydrothermal and mechanical milling methods. Transmission electron microscopy images show that fabricated ZnSe NPs with a sphere-like shape have an average size (d) in the range of 20–100 nm, affected by changing the milling time from 10 to 60 min. All the samples crystalize in zincblende-type structure without impurities, as confirmed by analyzing X-ray diffraction patterns, Raman spectra, and energy-dispersive X-ray spectroscopy. Carefully checking Raman spectra, we have observed the broadening and redshift of vibration modes as decreasing NP size, which are ascribed to extra appearance of disorder and defects. The photoluminescence study has found a blue emission at 462 nm attributed to the excitonic near-band edge and a broad defect-related emission around 520–555 nm. Increasing milling time leads to the decrease in the exciton-emission intensity, while the defect-related emissions increase gradually. Interestingly, as decreasing d, we have observed an improved photodegradation of Rhodamine B under UV irradiation, proving application potentials of ZnSe NPs in photocatalytic activity. Full article
(This article belongs to the Special Issue Topological Materials)
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Article
Hydroxyapatite and Silicon-Modified Hydroxyapatite as Drug Carriers for 4-Aminopyridine
Crystals 2021, 11(9), 1124; https://0-doi-org.brum.beds.ac.uk/10.3390/cryst11091124 - 15 Sep 2021
Viewed by 363
Abstract
Adsorption and desorption properties of nano-hydroxyapatite (HAP) and silicon-modified hydroxyapatite (Si–HAP) were investigated with 4-aminopyridine (fampridine-4AP). The novelty of this research is the investigation of the suitability of the previously mentioned carriers for drug-delivery of 4AP. UV-VIS spectrophotometric results showed that the presence [...] Read more.
Adsorption and desorption properties of nano-hydroxyapatite (HAP) and silicon-modified hydroxyapatite (Si–HAP) were investigated with 4-aminopyridine (fampridine-4AP). The novelty of this research is the investigation of the suitability of the previously mentioned carriers for drug-delivery of 4AP. UV-VIS spectrophotometric results showed that the presence of silicon in the carrier did not significantly affect its adsorption capacity. The success of the adsorption was confirmed by thermal analysis (TG/DTA), scanning electron microscopy (SEM)/energy dispersive X-ray (EDX), Fourier transform infrared (FTIR) spectroscopy, and X-ray powder diffraction (XRPD). Drug release experiments, performed in simulated body fluid (SBF), revealed a drug release from Si–HAP that was five times slower than HAP, explained by the good chemical bonding between the silanol groups of the carrier and the 4AP functional groups. The electrochemical measurements showed a value of the polarization resistance of the charge transfer (Rct) more than five times smaller in the case of Si–HAP coating loaded with 4AP, so the charge transfer process was hindered. The electrochemical impedance results revealed that electron transfer was inhibited in the presence of 4AP, in concordance with the previously mentioned strong bonds. The silicon substitution in HAP leads to good chemical bonding with the drug and a slow release, respectively. Full article
(This article belongs to the Special Issue Hydroxyapatite Base Nanocomposites (Volume II))
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Article
Investigation of a Separated Short-Wavelength Peak in InGaN Red Light-Emitting Diodes
Crystals 2021, 11(9), 1123; https://0-doi-org.brum.beds.ac.uk/10.3390/cryst11091123 - 15 Sep 2021
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Abstract
We fabricated indium gallium nitride (InGaN) red light-emitting diodes (LEDs) with a peak emission wavelength of 649 nm and investigated their electroluminescence (EL) properties. An additional separated peak in the EL spectrum of the red LEDs at 20 mA was observed at 465 [...] Read more.
We fabricated indium gallium nitride (InGaN) red light-emitting diodes (LEDs) with a peak emission wavelength of 649 nm and investigated their electroluminescence (EL) properties. An additional separated peak in the EL spectrum of the red LEDs at 20 mA was observed at 465 nm. This additional peak also exhibits a blue-shift with increasing currents as does the main emission peak. Using high-resolution microscopy, we observed many point-like emission spots in the EL emission images at the currents below 1 mA. However, these emission spots cannot be identified at currents above 5 mA because the red emission from quantum wells (QWs) is much stronger than that emitted by these spots. Finally, we demonstrate that these emission spots are related to the defects generated in red QWs. The measured In content was lower at the vicinity of the defects, which was regarded as the reason for separated short-wavelength emission in red InGaN LEDs. Full article
(This article belongs to the Special Issue Wide Bandgap Semiconductor Materials and Devices)
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Article
In Situ Observation of Epitaxial Growth during Evaporative Simultaneous Crystallization from Aqueous Electrolytes in Droplets
Crystals 2021, 11(9), 1122; https://0-doi-org.brum.beds.ac.uk/10.3390/cryst11091122 - 15 Sep 2021
Viewed by 627
Abstract
In this study, crystallization phenomena were investigated by real-time in situ observation of seeded droplets under evaporation using a self-developed hot-stage platform. Ternary solutions at eutonic conditions at 25 °C were investigated for the following systems: NaCl–KCl–H2O, NaCl–CaSO4–H2 [...] Read more.
In this study, crystallization phenomena were investigated by real-time in situ observation of seeded droplets under evaporation using a self-developed hot-stage platform. Ternary solutions at eutonic conditions at 25 °C were investigated for the following systems: NaCl–KCl–H2O, NaCl–CaSO4–H2O, and NaCl–Na2SO4–H2O. Evidence of epitaxial growth was found for aqueous NaCl–KCl and aqueous NaCl–Na2SO4. Sodium chloride nucleated and grew epitaxially upon the other substrates in a larger proportion compared with the inverse. This observation could be related to the higher solubility, and consequently higher residual supersaturation of NaCl regarding the other components. Hopper-like NaCl crystals developed in almost all systems. The results may help devise strategies to control particle morphologies and purity in industrial crystallization from complex systems. Full article
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Article
Free Energy Change during the Formation of Crystalline Contact between Lysozyme Monomers under Different Physical and Chemical Conditions
Crystals 2021, 11(9), 1121; https://0-doi-org.brum.beds.ac.uk/10.3390/cryst11091121 - 14 Sep 2021
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Abstract
We use the MM/GBSA method to calculate the free energies of dimer formation by binding two monomers with different combinations of precipitant ions, both embedded in the structure of monomers and in the crystallization solution. It shows that the largest difference in free [...] Read more.
We use the MM/GBSA method to calculate the free energies of dimer formation by binding two monomers with different combinations of precipitant ions, both embedded in the structure of monomers and in the crystallization solution. It shows that the largest difference in free energy values corresponds to the most accurate dimer model, which considers all precipitant ions in their structure. In addition, it shows that in the absence of precipitant ions in the solution of lysozyme molecules, a monomer is a more energetically favorable state. Full article
(This article belongs to the Special Issue Protein Crystallography: Achievements and Challenges)
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