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Design and Applications of Functional Materials

A special issue of Materials (ISSN 1996-1944). This special issue belongs to the section "Materials Chemistry".

Deadline for manuscript submissions: closed (31 December 2022) | Viewed by 34395

Special Issue Editors

Vice rector (CDTO), Ufa State Aviation Technical University, 12 Karl Marx Street, 450008 Ufa, Russia
Interests: functional coatings; corrosion; plasma electrolytic processes
Special Issues, Collections and Topics in MDPI journals
Head of Department of Metals and Alloys at Extreme Impacts, Ufa University of Science and Technology, 32 Zaki Validi Street, 450000 Ufa, Russia
Interests: metals and alloys; crystal lattices; atomistic simulations; extreme conditions
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Functional materials represent a rapidly growing set of advanced materials and composites, some properties of which (shape, electrical conductivity, mechanical properties, color, etc.) are responsive to external stimuli (thermal, electrical, mechanical, light, etc.). Functional materials are found in all classes of materials—ceramics, metals, polymers and organic molecules.

Rapid development of modern technologies creates a constant need for the design of new materials with a set of established and stable functional properties, the full list of which depends on the industrial application. For instance, in the area of engineering and advanced production technologies, such properties include high strength, fracture toughness, light weight, temperature resistance and stability in extreme conditions. New trends in digital chemistry require materials with tailorable interactivity with the environment, environmental sustainability and predictable behavior throughout the entire life cycle.

The design of materials with a range of necessary functional properties for each separate area is a complex, often multidisciplinary problem, the solution to which is now being addressed by a large number of top scientific communities.

The aim of this Special Issue is to collect a coherent set of papers presenting recent advances in the field of design and application of new functional materials that deepen the understanding of the topic, empirically and theoretically providing the opportunity for revealing new and developing existing trends in the field.

The issue is supported by Eurasian Сenter of Excellence (CoE), which was open in 2020 in Ufa (Russia) by Ministry of Science and Higher Education of the Russian Federation. The mission of the Eurasian CoE is to consolidate the efforts of the best academic and technological researchers and entrepreneurs in the larger Eurasian space. One of the main focuses for the Eurasian CoE is design and applications of functional materials which are denanded in all four topical areas of the CoE: Advanced manufacturing technologies and engineering, Biomedicine and genetics, Digital and green chemistry, New environment for life. We believe that publication of this Special Issue summarizing the recent achievements in the field of functional materials within the cooperation network of the Eurasian CoE will promote the transfer of technologies into the global industry.

Dr. Evgeny Parfenov
Dr. Elena Korznikova
Guest Editors

Manuscript Submission Information

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Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Materials is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2600 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • functional materials
  • functional coatings
  • composites
  • metals and alloys
  • polymers
  • severe strains
  • crystal lattices
  • design of materials

Published Papers (22 papers)

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15 pages, 5098 KiB  
Article
Effect of Plastic Deformation on the Structure and Mechanical Properties of the Zn-4Ag-1Cu Zinc Alloy
Materials 2023, 16(13), 4646; https://doi.org/10.3390/ma16134646 - 27 Jun 2023
Cited by 2 | Viewed by 883
Abstract
It is known that zinc biodegradable alloys are a promising material for producing biomedical implants for orthopedics and vascular stents. Among them, the Zn-Ag-Cu zinc alloy is of special interest due to the antibacterial and antimicrobial properties of Ag and Cu. To improve [...] Read more.
It is known that zinc biodegradable alloys are a promising material for producing biomedical implants for orthopedics and vascular stents. Among them, the Zn-Ag-Cu zinc alloy is of special interest due to the antibacterial and antimicrobial properties of Ag and Cu. To improve the mechanical properties of the Zn-4Ag-1Cu zinc alloy, the effect of equal-channel angular pressing (ECAP) on the microstructure and strength has been investigated. The ECAP conditions for the Zn-4Ag-1Cu alloy were chosen by modeling in the Deform 3 D program (temperature and strain rate). The microstructure was analyzed using transmission electron microscopy, scanning electron microscopy and X-ray diffraction analysis. The study of strength was carried out by measuring the microhardness and tensile tests of small samples with a gauge dimension of 0.8 × 1 × 4 mm3. The microstructure after ECAP was characterized by equiaxed grains ranging in a size from 1.5 µm to 4 µm with particles in a size from 200 nm to 1 µm uniformly distributed along the boundaries. The ECAP samples showed a high strength of 348 MPa and good ductility of up to 30%, demonstrating their great potential as promising materials for producing medical stents. Full article
(This article belongs to the Special Issue Design and Applications of Functional Materials)
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11 pages, 13113 KiB  
Article
Microstructural Features and Microhardness of the Ti-6Al-4V Alloy Synthesized by Additive Plasma Wire Deposition Welding
Materials 2023, 16(3), 941; https://doi.org/10.3390/ma16030941 - 19 Jan 2023
Cited by 3 | Viewed by 1376
Abstract
Wire arc additive manufacturing (AM) is able to replace the traditional manufacturing processes of Ti alloys. At the same time, the common drawback of Ti workpieces produced by AM via wire deposition welding is the formation of a coarse-grained dendritic structure, its strong [...] Read more.
Wire arc additive manufacturing (AM) is able to replace the traditional manufacturing processes of Ti alloys. At the same time, the common drawback of Ti workpieces produced by AM via wire deposition welding is the formation of a coarse-grained dendritic structure, its strong anisotropy and, consequently, lower strength as compared to a monolithic alloy. In this work, a new method is proposed for the enhancement of the strength properties of the Ti-6Al-4V alloy synthesized by AM via wire deposition welding, which involves the use of a wire with an initial ultrafine-grained (UFG) structure. The UFG wire is characterized by a large number of defects of the crystalline lattice and grain boundaries, which will enable increasing the number of “crystallization centers” of the α-phase, leading to its refinement. The macro- and microstructure, phase composition and microhardness of the Ti-6Al-4V alloy samples were investigated. The microhardness of the alloy produced by layer-by-layer deposition welding using a UFG wire was shown to be on average 20% higher than that of the samples produced by a deposition welding using a conventional wire. The nature of this phenomenon is discussed, as well as the prospects of increasing the mechanical characteristics of Ti alloys produced by additive manufacturing. Full article
(This article belongs to the Special Issue Design and Applications of Functional Materials)
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19 pages, 7122 KiB  
Article
Cold-Sprayed Composite Metal-Fluoropolymer Coatings for Alloy Protection against Corrosion and Wear
Materials 2023, 16(3), 918; https://doi.org/10.3390/ma16030918 - 18 Jan 2023
Cited by 6 | Viewed by 2642
Abstract
Results of studying the properties of composite fluoropolymer-containing coatings formed by the cold spray (CS) method on the surface of constructional steel are presented. Different ways of protective coating formation are proposed. The composition of coatings was studied using SEM/EDX analysis. The incorporation [...] Read more.
Results of studying the properties of composite fluoropolymer-containing coatings formed by the cold spray (CS) method on the surface of constructional steel are presented. Different ways of protective coating formation are proposed. The composition of coatings was studied using SEM/EDX analysis. The incorporation of super-dispersed polytetrafluoroethylene (SPTFE) into the coating increases the corrosion resistance of the copper-zinc-based cold-sprayed coating. Analysis of the electrochemical properties obtained using EIS (electrochemical impedance spectroscopy) and PDP (potentiodynamic polarization) indicates that samples treated with SPTFE on a base copper-zinc coating showed lower corrosion current density and higher impedance modulus (jc = 8.5 × 10−7 A cm−2, |Z|f=0.1 Hz = 5.3 × 104 Ω∙cm2) than the specimen with cold-sprayed SPTFE (jc = 6.1 × 10−6 A cm−2, |Z|f=0.1 Hz = 8.1 × 103 Ω∙cm2). The best anticorrosion properties were revealed for the sample with a cold-sprayed base Cu-Zn layer annealed at 500 °C for 1 h, followed by SPTFE friction treatment and re-annealed at 350 °C for 1 h. The corrosion current density jc of such a coating is 25 times lower than that for the base Cu-Zn coating. The antifriction properties and hydrophobicity of the formed layers are described. Obtained results indicate that cold-sprayed polymer-containing coatings effectively improve the corrosion and wear resistivity of the treated material. Full article
(This article belongs to the Special Issue Design and Applications of Functional Materials)
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16 pages, 6928 KiB  
Article
Low-Temperature Synthesis of Cu-Doped Anatase TiO2 Nanostructures via Liquid Phase Deposition Method for Enhanced Photocatalysis
Materials 2023, 16(2), 639; https://doi.org/10.3390/ma16020639 - 09 Jan 2023
Cited by 4 | Viewed by 2221
Abstract
Titanium dioxide (TiO2) photocatalysis can harness the energy from sunlight, providing a solution to many green- and energy-related problems. In this study, we aimed to produce Cu doped TiO2 (Cu-TiO2) structures at a low temperature (~70 °C) under [...] Read more.
Titanium dioxide (TiO2) photocatalysis can harness the energy from sunlight, providing a solution to many green- and energy-related problems. In this study, we aimed to produce Cu doped TiO2 (Cu-TiO2) structures at a low temperature (~70 °C) under atmospheric pressure based on liquid phase deposition. The products prepared with Cu nitrate exhibited anatase-phase TiO2 with the presence of Cu, and the particles showed a waxberry-like structure. Changing the Cu nitrate concentration allowed control of the atomic concentration; we confirmed ~1.3 atm.% of Cu ions in the product when we applied 10 mM in the precursor solution. By doping Cu, the light absorption edge shifted to 440 nm (~2.9 eV), and we proved the photocatalytic reaction through action spectral measurement. We observed the decomposition of acetaldehyde into CO2 on Cu-TiO2 photocatalysts, which produced optimized improvements in photocatalytic activity at Cu dopant levels between 0.2 and 0.4 atm.%. This study demonstrates that the liquid phase deposition technique can be used for doping metallic ions into TiO2, which shows promise for preparing novel and unique nanomaterials as visible light photocatalysts. Full article
(This article belongs to the Special Issue Design and Applications of Functional Materials)
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16 pages, 8314 KiB  
Article
Influence of Decreased Temperature of Tensile Testing on the Annealing-Induced Hardening and Deformation-Induced Softening Effects in Ultrafine-Grained Al–0.4Zr Alloy
Materials 2022, 15(23), 8429; https://doi.org/10.3390/ma15238429 - 26 Nov 2022
Cited by 4 | Viewed by 1034
Abstract
The influence of decreased temperature of tensile testing on annealing-induced hardening (AIH) and deformation-induced softening (DIS) effects has been studied in an ultrafine-grained (UFG) Al–Zr alloy produced by high-pressure torsion. We show that the UFG Al–Zr alloy demonstrates a DIS effect accompanied by [...] Read more.
The influence of decreased temperature of tensile testing on annealing-induced hardening (AIH) and deformation-induced softening (DIS) effects has been studied in an ultrafine-grained (UFG) Al–Zr alloy produced by high-pressure torsion. We show that the UFG Al–Zr alloy demonstrates a DIS effect accompanied by a substantial increase in the elongation to failure δ (up to δ ≈ 30%) depending on the value of additional straining. Both the AIH and DIS effects weaken with a decrease in the tensile test temperature. The critical deformation temperatures were revealed at which the AIH and DIS effects are suppressed. The activation energy Q of plastic flow has been estimated for the UFG Al–Zr alloy in the as-processed, subsequently annealed and additionally strained states. It was shown that the annealing decreases the Q-value from ~80 kJ/mol to 23–28 kJ/mol, while the subsequent additional straining restores the initial Q-value. Alloying with Zr results in the expansion of the temperature range of the AIH effect manifestation to lower temperatures and results in the change in the Q-value in all of the studied states compared to the HPT-processed Al. The obtained Q-values and underlying flow mechanisms are discussed in correlation with specific microstructural features and in comparison to the UFG Al. Full article
(This article belongs to the Special Issue Design and Applications of Functional Materials)
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12 pages, 4493 KiB  
Article
Strength of Products Made of Ultrafine-Grained Titanium for Bone Osteosynthesis
Materials 2022, 15(23), 8403; https://doi.org/10.3390/ma15238403 - 25 Nov 2022
Cited by 2 | Viewed by 1234
Abstract
This paper evaluates the fatigue strength of ultrafine-grained (UFG) Grade 4 Ti in the low-cycle fatigue region, as well as the strength of medical implants (plates and screws) made of UFG Ti under various types of loading in comparison with the strength of [...] Read more.
This paper evaluates the fatigue strength of ultrafine-grained (UFG) Grade 4 Ti in the low-cycle fatigue region, as well as the strength of medical implants (plates and screws) made of UFG Ti under various types of loading in comparison with the strength of products made of coarse-grained (CG) Ti. To produce a UFG state, titanium billets after annealing were processed by the ECAP-Conform technique. The fatigue of the prismatic specimens with a thickness of 10 mm from CG and UFG Ti was tested by the three-point bending method using an Instron 8802 facility. The modeling and evaluation of the stress-strain state in the ANSYS software package for finite-element analysis revealed, in particular, the localization of equivalent stresses in the area of hole edges and at fillets during the tension of the plates. The performed research has demonstrated that medical implants (plates and screws) from UFG Grade 4 Ti have a higher strength under different types of loading (tension, fatigue strength, torsion) in comparison with products from CG Ti. This opens up a possibility for the miniaturization of medical products from UFG Ti while preserving their main performance properties at an acceptable level. Full article
(This article belongs to the Special Issue Design and Applications of Functional Materials)
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14 pages, 2118 KiB  
Article
Modeling of Biological Activity of PEO-Coated Titanium Implants with Conjugates of Cyclic RGD Peptide with Amino Acid Bisphosphonates
Materials 2022, 15(22), 8120; https://doi.org/10.3390/ma15228120 - 16 Nov 2022
Cited by 3 | Viewed by 1082
Abstract
Titanium is considered to be the most essential metal in the field of implantology. The main factors determining metal biocompatibility, among others, include the morphology and chemical composition of the titanium surface. Therefore, the aim of this work was to develop approaches to [...] Read more.
Titanium is considered to be the most essential metal in the field of implantology. The main factors determining metal biocompatibility, among others, include the morphology and chemical composition of the titanium surface. Therefore, the aim of this work was to develop approaches to control the biological activity of the titanium surface by creating coatings that combine both an inorganic phase with a given morphology and organic molecules containing an integrin-selective peptide that regulate cell adhesion and proliferation. As such, we synthesized new c(RGDfC) derivatives of amino acid bisphosphonates (four examples) with different bisphosphonate anchors and maleimide linkers. These molecules were deposited on a highly developed porous surface obtained via the plasma electrolytic oxidation (PEO) of coarse-grained and nanostructured titanium. In vitro studies demonstrated the increase in the viability degree of mesenchymal stem cells and fibroblasts on the surface of coarse-grained or nanostructured titanium modified with PEO and a c(RGDfC) derivative of ε-aminocaproic acid bisphophonate with an SMCC linker. As a result, the use of conjugates of amino acid bisphosphonates with a cyclic RGD peptide for the modification of PEO-coated titanium opens the ways for the effective control of the biological activity of the metal implant surface. Full article
(This article belongs to the Special Issue Design and Applications of Functional Materials)
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12 pages, 3124 KiB  
Article
Supersonic Motion of Atoms in an Octahedral Channel of fcc Copper
Materials 2022, 15(20), 7260; https://doi.org/10.3390/ma15207260 - 18 Oct 2022
Cited by 1 | Viewed by 888
Abstract
In this work, the mass transfer along an octahedral channel in an fcc copper single crystal is studied for the first time using the method of molecular dynamics. It is found that the initial position of the bombarding atom, outside or inside the [...] Read more.
In this work, the mass transfer along an octahedral channel in an fcc copper single crystal is studied for the first time using the method of molecular dynamics. It is found that the initial position of the bombarding atom, outside or inside the crystal, does not noticeably affect the dynamics of its motion. The higher the initial velocity of the bombarding atom, the deeper its penetration into the material. It is found out how the place of entry of the bombarding atom into the channel affects its further dynamics. The greatest penetration depth and the smallest dissipation of kinetic energy occurs when the atom moves exactly in the center of the octahedral channel. The deviation of the bombarding atom from the center of the channel leads to the appearance of other velocity components perpendicular to the initial velocity vector and to an increase in its energy dissipation. Nevertheless, the motion of an atom along the channel is observed even when the entry point deviates from the center of the channel by up to 0.5 Å. The dissipated kinetic energy spent on the excitation of the atoms forming the octahedral channel is nearly proportional to the deviation from the center of the channel. At sufficiently high initial velocities of the bombarding atom, supersonic crowdions are formed, moving along the close-packed direction 1¯10, which is perpendicular to the direction of the channel. The results obtained are useful for understanding the mechanism of mass transfer during ion implantation and similar experimental techniques. Full article
(This article belongs to the Special Issue Design and Applications of Functional Materials)
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22 pages, 8887 KiB  
Article
Hydrodesulfurization of Dibenzothiophene over Ni-Mo-W Sulfide Catalysts Supported on Sol-Gel Al2O3-CeO2
Materials 2022, 15(19), 6780; https://doi.org/10.3390/ma15196780 - 30 Sep 2022
Cited by 4 | Viewed by 1255
Abstract
To achieve sulfur content in gas oil at a near-zero level, new catalysts with improved hydrogenation functions are needed. In this work, new Ni-Mo-Mo hydrodesulfurization (HDS) catalysts supported by Al2O3-CeO2 materials were synthesized to evaluate their efficiency in [...] Read more.
To achieve sulfur content in gas oil at a near-zero level, new catalysts with improved hydrogenation functions are needed. In this work, new Ni-Mo-Mo hydrodesulfurization (HDS) catalysts supported by Al2O3-CeO2 materials were synthesized to evaluate their efficiency in the reaction of HDS with dibenzothiophene (DBT). Al2O3-CeO2 supports different CeO2 loadings (0, 5, 10 and 15 wt.%) and supported NiMoW catalysts were synthesized by sol-gel and impregnation methods, respectively. The physicochemical properties of the supports and catalysts were determined by a variety of techniques (chemical analysis, XRD, N2 physisorption, DRS UV-Vis, XPS, and HRTEM). In the DBT HDS reaction carried out in a batch reactor at 320 °C and a H2 pressure of 5.5 MPa, the sulfide catalysts showed a dramatic increase in activity with increasing CeO2 content in the support. Nearly complete DBT conversion (97%) and enhanced hydrogenation function (HYD) were achieved on the catalyst with the highest CeO2 loading. The improved DBT conversion and selectivity towards the hydrogenation products (HYD/DDS ratio = 1.6) of this catalyst were attributed to the combination of the following causes: (i) the positive effect of CeO2 in forcing the formation of the onion-shaped Mo(W)S2 layers with a large number of active phases, (ii) the inhibition of the formation of the undesired NiAlO4 spinel phase, (iii) the appropriate textural properties, (iv) the additional ability for heterolytic dissociation of H2 on the CeO2 surfaces, and (v) the increase in Brønsted acidity. Full article
(This article belongs to the Special Issue Design and Applications of Functional Materials)
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16 pages, 16289 KiB  
Article
Effect of Microstructure Refinement on the Corrosion Behavior of the Bioresorbable Mg-1Zn-0.2Ca and Mg-1Ca Alloys
Materials 2022, 15(19), 6749; https://doi.org/10.3390/ma15196749 - 29 Sep 2022
Cited by 5 | Viewed by 1167
Abstract
This paper presents a comprehensive study of the effect of the processing by high-pressure torsion (HPT) on the corrosion behavior in Ringer’s solution for two popular bioresorbable magnesium alloys—Mg-1Ca and Mg-1Zn-0.2Ca. Three states were studied for each alloy—the initial homogenized state, the as-HPT-processed [...] Read more.
This paper presents a comprehensive study of the effect of the processing by high-pressure torsion (HPT) on the corrosion behavior in Ringer’s solution for two popular bioresorbable magnesium alloys—Mg-1Ca and Mg-1Zn-0.2Ca. Three states were studied for each alloy—the initial homogenized state, the as-HPT-processed state and the state after subsequent annealing at 250 and 300 °C. It is shown that HPT processing results in a very strong grain refinement in both alloys down to a mean grain size of about 210 nm for the Mg-1Ca alloy and 90 nm for the Mg-1Zn-0.2Ca alloy, but their corrosion resistance values differ significantly (by an order of magnitude). The conducted precision scanning electron microscopy (SEM), transmission electron microscopy (TEM) and X-ray diffraction studies demonstrate that such a difference in the corrosion behavior is conditioned by a difference in the morphology and origin of the nano-sized particles of second phases, as well as by a change in the electrochemical properties of the “particle–α-Mg” pair. The obtained results are discussed from the perspective of the innovative applications of biodegradable Mg alloys for the manufacture of advanced medical implants and products. Full article
(This article belongs to the Special Issue Design and Applications of Functional Materials)
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18 pages, 6947 KiB  
Article
Effect of the Synthesis Conditions of MIL-100(Fe) on Its Catalytic Properties and Stability under Reaction Conditions
Materials 2022, 15(18), 6499; https://doi.org/10.3390/ma15186499 - 19 Sep 2022
Cited by 3 | Viewed by 2092
Abstract
MIL-100(Fe) is a metal–organic framework (MOF) characterized by the presence of Lewis acid and Fe(II/III) redox sites. In this work, different synthesis methods for the preparation of MIL-100(Fe) are studied. Depending on the source of fluorine, different phases can be obtained: MIL-100(Fe) and [...] Read more.
MIL-100(Fe) is a metal–organic framework (MOF) characterized by the presence of Lewis acid and Fe(II/III) redox sites. In this work, different synthesis methods for the preparation of MIL-100(Fe) are studied. Depending on the source of fluorine, different phases can be obtained: MIL-100(Fe) and an Fe trimesate with unknown structure which we call Fe(BTC). These materials were characterized using numerous techniques and applied in the reaction of CO2 cycloaddition with epichlorohydrin, a reaction catalyzed by Lewis acid sites. It was observed that samples with more Fe(BTC) phase were more active in the reaction. However, all samples, under reaction conditions, transformed into a less active phase. Full article
(This article belongs to the Special Issue Design and Applications of Functional Materials)
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14 pages, 1907 KiB  
Article
First-Principles Study of Cu-Based Inorganic Hole Transport Materials for Solar Cell Applications
Materials 2022, 15(16), 5703; https://doi.org/10.3390/ma15165703 - 18 Aug 2022
Cited by 1 | Viewed by 1367
Abstract
Perovskite solar cells (PSCs) and dye-sensitized solar cells (DSCs) both represent promising strategies for the sustainable conversion of sunlight into electricity and fuels. However, a few flaws of current devices hinder the large-scale establishment of such technologies. On one hand, PSCs suffer from [...] Read more.
Perovskite solar cells (PSCs) and dye-sensitized solar cells (DSCs) both represent promising strategies for the sustainable conversion of sunlight into electricity and fuels. However, a few flaws of current devices hinder the large-scale establishment of such technologies. On one hand, PSCs suffer from instabilities and undesired phenomena mostly linked to the perovskite/hole transport layer (HTL) interface. Most of the currently employed organic HTL (e.g., Spiro-OMeTAD) are supposed to contribute to the perovskite decomposition and to be responsible for charge recombination processes and polarization barriers. On the other hand, power conversion efficiencies (PCEs) of DSCs are still too low to compete with other conversion technologies. Tandem cells are built by assembling p-type and n-type DSCs in a cascade architecture and, since each dye absorbs on a different portion of the solar spectrum, the harvesting window is increased and the theoretical efficiency limit for a single chromophore (i.e., the Shockley–Queisser limit) is overcome. However, such a strategy is hindered by the lack of a p-type semiconductor with optimal photocathode features. Nickel oxide has been, by far, the first-choice inorganic p-type semiconductor for both PV technologies, but its toxicity and non-optimal features (e.g., too low open circuit voltage and the presence of trap states) call for alternatives. Herein, we study of three p-type semiconductors as possible alternative to NiO, namely CuI, CuSCN and Cu2O. To this aim, we compare the structural and electronic features of the three materials by means of a unified theoretical approach based on the state-of-the art density functional theory (DFT). We focus on the calculation of their valence band edge energies and compare such values with those of two widely employed photo-absorbers, i.e., methylammonium lead iodide (MAPI) and the triple cation MAFACsPbBrI in PSCs and P1 and Y123 dyes in DSCs, given that the band alignment and the energy offset are crucial for the charge transport at the interfaces and have direct implications on the final efficiency. We dissect the effect a copper vacancy (i.e., intrinsic p-type doping) on the alignment pattern and rationalize it from both a structural and an electronic perspective. Our data show how defects can represent a crucial degree of freedom to control the driving force for hole injection in these devices. Full article
(This article belongs to the Special Issue Design and Applications of Functional Materials)
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11 pages, 4588 KiB  
Article
Modulational Instability of Delocalized Modes in fcc Copper
Materials 2022, 15(16), 5597; https://doi.org/10.3390/ma15165597 - 15 Aug 2022
Cited by 7 | Viewed by 1046
Abstract
Delocalized nonlinear vibrational modes (DNVMs) are exact solutions of the equations of motion, and therefore, DNVMs exist at any vibration amplitude and do not depend on interaction potentials. For the first time, modulation instability of four one-component three-dimensional DNVMs is studied in a [...] Read more.
Delocalized nonlinear vibrational modes (DNVMs) are exact solutions of the equations of motion, and therefore, DNVMs exist at any vibration amplitude and do not depend on interaction potentials. For the first time, modulation instability of four one-component three-dimensional DNVMs is studied in a single crystal of fcc copper with the use of methods of molecular dynamics. DNVMs frequencies, evolution of stresses, kinetic and potential energies, and heat capacity depending on the oscillation amplitudes are analyzed. It is found that all four DNVMs are characterized by a hard-type anharmonicity. Modulation instability of DNVMs results in a formation of chaotic discrete breathers (DBs) with frequency above the upper edge of the phonon spectrum of the crystal. The lifetime of chaotic DBs is found to be in the range of 30–100 ps. At low-oscillation frequencies, longer-lived DBs are formed. The growth of modulation instability leads to an increase in mechanical stresses and a decrease in the heat capacity of the crystal. The results obtained in this work enrich our understanding of the influence of the modulation instability of DNVMs on the properties of metals. Full article
(This article belongs to the Special Issue Design and Applications of Functional Materials)
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16 pages, 9950 KiB  
Article
Synthesis and Characterization of the Metal–Organic Framework CIM-80 for Organic Compounds Adsorption
Materials 2022, 15(15), 5326; https://doi.org/10.3390/ma15155326 - 02 Aug 2022
Cited by 1 | Viewed by 1274
Abstract
Metal–organic frameworks (MOF) are a new type of porous materials that have great potential for adsorption of voltaic organic compounds (VOCs). These types of materials composed of metal ions and organic ligands are easy to synthesize, have high surface areas, their surface chemistry [...] Read more.
Metal–organic frameworks (MOF) are a new type of porous materials that have great potential for adsorption of voltaic organic compounds (VOCs). These types of materials composed of metal ions and organic ligands are easy to synthesize, have high surface areas, their surface chemistry can be adjusted to the desired application, and they can also have good chemical and thermal stability. Therefore, this work focuses on the synthesis of a highly hydrophobic MOF material called CIM-80, a porous material that is made up of the Al3+ cation and the mesaconate linker. This MOF has a B.E.T. of approximately 800 m2/g and has potential applications for the adsorption of hydrophobic organic compounds. However, its synthesis is expensive and very dirty. Therefore, we have studied the synthesis conditions necessary to achieve high synthesis yields (85%) and materials with high crystallinity and accessible porosity. To achieve these results, we have used urea as a mild deprotonation reagent and modulator as an alternative to NaOH, which is traditionally used for the synthesis of this MOF. Once the synthesis of this material was controlled, its adsorption/desorption behavior of water and organic compounds such as toluene, cyclohexane and m-xylene was studied by means of vapor adsorption isotherms. The results show the hydrophobic character of the material and the greater affinity the material has toward aliphatic compounds than toward aromatic ones, with toluene being the most adsorbed compound, followed by cyclohexane and m-xylene. Full article
(This article belongs to the Special Issue Design and Applications of Functional Materials)
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17 pages, 7745 KiB  
Article
Preparation of Fly Ash-Ladle Furnace Slag Blended Geopolymer Foam via Pre-Foaming Method with Polyoxyethylene Alkyether Sulphate Incorporation
Materials 2022, 15(12), 4085; https://doi.org/10.3390/ma15124085 - 08 Jun 2022
Cited by 4 | Viewed by 1376
Abstract
This paper uses polyoxyethylene alkyether sulphate (PAS) to form foam via pre-foaming method, which is then incorporated into geopolymer based on fly ash and ladle furnace slag. In the literature, only PAS-geopolymer foams made with single precursor were studied. Therefore, the performance of [...] Read more.
This paper uses polyoxyethylene alkyether sulphate (PAS) to form foam via pre-foaming method, which is then incorporated into geopolymer based on fly ash and ladle furnace slag. In the literature, only PAS-geopolymer foams made with single precursor were studied. Therefore, the performance of fly ash-slag blended geopolymer with and without PAS foam was investigated at 29–1000 °C. Unfoamed geopolymer (G-0) was prepared by a combination of sodium alkali, fly ash and slag. The PAS foam-to-paste ratio was set at 1.0 and 2.0 to prepare geopolymer foam (G-1 and G-2). Foamed geopolymer showed decreased compressive strength (25.1–32.0 MPa for G-1 and 21.5–36.2 MPa for G-2) compared to G-0 (36.9–43.1 MPa) at 29–1000 °C. Nevertheless, when compared to unheated samples, heated G-0 lost compressive strength by 8.7% up to 1000 °C, while the foamed geopolymer gained compressive strength by 68.5% up to 1000 °C. The thermal stability of foamed geopolymer was greatly improved due to the increased porosity, lower thermal conductivity, and incompact microstructure, which helped to reduce pressure during moisture evaporation and resulted in lessened deterioration. Full article
(This article belongs to the Special Issue Design and Applications of Functional Materials)
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18 pages, 4317 KiB  
Article
Mechanical and Durability Analysis of Fly Ash Based Geopolymer with Various Compositions for Rigid Pavement Applications
Materials 2022, 15(10), 3458; https://doi.org/10.3390/ma15103458 - 11 May 2022
Cited by 20 | Viewed by 2176
Abstract
Ordinary Portland cement (OPC) is a conventional material used to construct rigid pavement that emits large amounts of carbon dioxide (CO2) during its manufacturing process, which is bad for the environment. It is also claimed that OPC is susceptible to acid [...] Read more.
Ordinary Portland cement (OPC) is a conventional material used to construct rigid pavement that emits large amounts of carbon dioxide (CO2) during its manufacturing process, which is bad for the environment. It is also claimed that OPC is susceptible to acid attack, which increases the maintenance cost of rigid pavement. Therefore, a fly ash based geopolymer is proposed as a material for rigid pavement application as it releases lesser amounts of CO2 during the synthesis process and has higher acid resistance compared to OPC. This current study optimizes the formulation to produce fly ash based geopolymer with the highest compressive strength. In addition, the durability of fly ash based geopolymer concrete and OPC concrete in an acidic environment is also determined and compared. The results show that the optimum value of sodium hydroxide concentration, the ratio of sodium silicate to sodium hydroxide, and the ratio of solid-to-liquid for fly ash based geopolymer are 10 M, 2.0, and 2.5, respectively, with a maximum compressive strength of 47 MPa. The results also highlight that the durability of fly ash based geopolymer is higher than that of OPC concrete, indicating that fly ash based geopolymer is a better material for rigid pavement applications, with a percentage of compressive strength loss of 7.38% to 21.94% for OPC concrete. This current study contributes to the field of knowledge by providing a reference for future development of fly ash based geopolymer for rigid pavement applications. Full article
(This article belongs to the Special Issue Design and Applications of Functional Materials)
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16 pages, 7336 KiB  
Article
Plasma Electrolytic Oxidation of Zr-1%Nb Alloy: Effect of Sodium Silicate and Boric Acid Addition to Calcium Acetate-Based Electrolyte
Materials 2022, 15(6), 2003; https://doi.org/10.3390/ma15062003 - 08 Mar 2022
Cited by 5 | Viewed by 1428
Abstract
This work aimed at the development of wear and corrosion resistant oxide coatings for medical implants made of zirconium alloy, by plasma electrolytic oxidation (PEO). The effect of sodium silicate and boric acid addition to calcium acetate electrolyte on the coating properties was [...] Read more.
This work aimed at the development of wear and corrosion resistant oxide coatings for medical implants made of zirconium alloy, by plasma electrolytic oxidation (PEO). The effect of sodium silicate and boric acid addition to calcium acetate electrolyte on the coating properties was studied. Different aspects of the PEO coating were investigated: microstructure, electrochemical and wear behavior, wettability and apatite-forming ability. The resultant coatings consist of a dense inner layer 1.4–2.2 µm thick and a porous outer layer. The total thickness of the coating is 12–20 µm. It was found that the coating contains the tetragonal zirconia (70–95%). The obtained coatings show high corrosion resistance and reduce the surface corrosion current by 1–3 orders of magnitude, depending on the electrolyte additive, compared to the uncoated surface. The addition of boric acid to the electrolyte significantly increases the wear resistance of the coating and reduces the coefficient of friction. In terms of the combination of the coating characteristics, the electrolyte with the addition of the alkali and boric acid is recommended as the most effective. Full article
(This article belongs to the Special Issue Design and Applications of Functional Materials)
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13 pages, 1021 KiB  
Article
Symmetry Analysis of Magnetoelectric Effects in Perovskite-Based Multiferroics
Materials 2022, 15(2), 574; https://doi.org/10.3390/ma15020574 - 13 Jan 2022
Cited by 5 | Viewed by 1514
Abstract
In this article, we performed symmetry analysis of perovskite-based multiferroics: bismuth ferrite (BiFeO3)-like, orthochromites (RCrO3), and Ruddlesden–Popper perovskites (Ca3Mn2O7-like), being the typical representatives of multiferroics of the trigonal, orthorhombic, and tetragonal crystal families, [...] Read more.
In this article, we performed symmetry analysis of perovskite-based multiferroics: bismuth ferrite (BiFeO3)-like, orthochromites (RCrO3), and Ruddlesden–Popper perovskites (Ca3Mn2O7-like), being the typical representatives of multiferroics of the trigonal, orthorhombic, and tetragonal crystal families, and we explored the effect of crystallographic distortions on magnetoelectric properties. We determined the principal order parameters for each of the considered structures and obtained their invariant combinations consistent with the particular symmetry. This approach allowed us to analyze the features of the magnetoelectric effect observed during structural phase transitions in BixR1−xFeO3 compounds and to show that the rare-earth sublattice has an impact on the linear magnetoelectric effect allowed by the symmetry of the new structure. It was shown that the magnetoelectric properties of orthochromites are attributed to the couplings between the magnetic and electric dipole moments arising near Cr3+ ions due to distortions linked with rotations and deformations of the CrO6 octahedra. For the first time, such a symmetry consideration was implemented in the analysis of the Ruddlesden–Popper structures, which demonstrates the possibility of realizing the magnetoelectric effect in the Ruddlesden–Popper phases containing magnetically active cations, and allows the estimation of the conditions required for its optimization. Full article
(This article belongs to the Special Issue Design and Applications of Functional Materials)
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9 pages, 3074 KiB  
Article
Photoconductivity of Thin Films Obtained from a New Type of Polyindole
Materials 2022, 15(1), 228; https://doi.org/10.3390/ma15010228 - 29 Dec 2021
Cited by 2 | Viewed by 1808
Abstract
The optoelectronic properties of a new poly(2-ethyl-3-methylindole) (MPIn) are discussed in this paper. The absorption and photoluminescence spectra were studied. The electronic spectrum of MPIn showed a single absorption maximum at 269 nm that is characteristic of the entire series of polyindoles. The [...] Read more.
The optoelectronic properties of a new poly(2-ethyl-3-methylindole) (MPIn) are discussed in this paper. The absorption and photoluminescence spectra were studied. The electronic spectrum of MPIn showed a single absorption maximum at 269 nm that is characteristic of the entire series of polyindoles. The fluorescence spectra show that the emission peaks of the test sample are centered around 520 nm. The photoconductivity of thin film samples of MPIn polyindole was studied by measuring the current-voltage characteristics under ultraviolet radiation with a wavelength of 350 nm. Samples of phototransistors were obtained, where thin films of MPIn polyindole were used as a transport layer, and their characteristics were measured and analyzed. The value of the quantum efficiency and the values of the mobility of charge carriers in thin polyindole films were estimated. Full article
(This article belongs to the Special Issue Design and Applications of Functional Materials)
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17 pages, 6888 KiB  
Article
Investigation of Biocompatible PEO Coating Growth on cp-Ti with In Situ Spectroscopic Methods
Materials 2022, 15(1), 9; https://doi.org/10.3390/ma15010009 - 21 Dec 2021
Cited by 7 | Viewed by 2228
Abstract
The problem of the optimization of properties for biocompatible coatings as functional materials requires in-depth understanding of the coating formation processes; this allows for precise manufacturing of new generation implantable devices. Plasma electrolytic oxidation (PEO) opens the possibility for the design of biomimetic [...] Read more.
The problem of the optimization of properties for biocompatible coatings as functional materials requires in-depth understanding of the coating formation processes; this allows for precise manufacturing of new generation implantable devices. Plasma electrolytic oxidation (PEO) opens the possibility for the design of biomimetic surfaces for better biocompatibility of titanium materials. The pulsed bipolar PEO process of cp-Ti under voltage control was investigated using joint analysis of the surface characterization and by in situ methods of impedance spectroscopy and optical emission spectroscopy. Scanning electron microscopy, X-ray diffractometry, coating thickness, and roughness measurements were used to characterize the surface morphology evolution during the treatment for 5 min. In situ impedance spectroscopy facilitated the evaluation of the PEO process frequency response and proposed the underlying equivalent circuit where parameters were correlated with the coating layer properties. In situ optical emission spectroscopy helped to analyze the spectral line evolutions for the substrate material and electrolyte species and to justify a method to estimate the coating thickness via the relation of the spectral line intensities. As a result, the optimal treatment time was established as 2 min; this provides a 9–11 µm thick PEO coating with Ra 1 µm, 3–5% porosity, and containing 75% of anatase. The methods for in-situ spectral diagnostics of the coating thickness and roughness were justified so that the treatment time can be corrected online when the coating achieves the required properties. Full article
(This article belongs to the Special Issue Design and Applications of Functional Materials)
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12 pages, 4410 KiB  
Article
Influence of 1.5 wt.% Bi on the Microstructure, Hardness, and Shear Strength of Sn-0.7Cu Solder Joints after Isothermal Annealing
Materials 2021, 14(18), 5134; https://doi.org/10.3390/ma14185134 - 07 Sep 2021
Cited by 3 | Viewed by 1550
Abstract
This manuscript reports the isothermal annealing effect on the mechanical and microstructure characteristics of Sn-0.7Cu-1.5Bi solder joints. A detailed microstructure observation was carried out, including measuring the activation energy of the intermetallic compound (IMC) layer of the solder joints. Additionally, the synchrotron µX-ray [...] Read more.
This manuscript reports the isothermal annealing effect on the mechanical and microstructure characteristics of Sn-0.7Cu-1.5Bi solder joints. A detailed microstructure observation was carried out, including measuring the activation energy of the intermetallic compound (IMC) layer of the solder joints. Additionally, the synchrotron µX-ray fluorescence (XRF) method was adopted to precisely explore the elemental distribution in the joints. Results indicated that the Cu6Sn5 and Cu3Sn intermetallic layers thickness at the solder/Cu interface rises with annealing time at a rate of 0.042 µm/h for Sn-0.7Cu and 0.037 µm/h for Sn-0.7Cu-1.5Bi. The IMC growth’s activation energy during annealing is 48.96 kJ mol-1 for Sn-0.7Cu, while adding Bi into Sn-0.7Cu solder increased the activation energy to 55.76 kJ mol−1. The µ-XRF shows a lower Cu concentration level in Sn-0.7Cu-1.5Bi, where the Bi element was well dispersed in the β-Sn area as a result of the solid solution mechanism. The shape of the IMC layer also reconstructs from a scallop shape to a planar shape after the annealing process. The Sn-0.7Cu hardness and shear strength increased significantly with 1.5 wt.% Bi addition in reflowed and after isothermal annealing conditions. Full article
(This article belongs to the Special Issue Design and Applications of Functional Materials)
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Review

Jump to: Research

25 pages, 1925 KiB  
Review
Nanomaterials as a Sustainable Choice for Treating Wastewater: A Review
Materials 2022, 15(23), 8576; https://doi.org/10.3390/ma15238576 - 01 Dec 2022
Cited by 6 | Viewed by 1472
Abstract
The removal of dyes from textile effluents utilizing advanced wastewater treatment methods with high efficiency and low cost has received substantial attention due to the rise in pollutants in water. The purpose of this work is to give a comprehensive analysis of the [...] Read more.
The removal of dyes from textile effluents utilizing advanced wastewater treatment methods with high efficiency and low cost has received substantial attention due to the rise in pollutants in water. The purpose of this work is to give a comprehensive analysis of the different treatments for removing chemical dyes from textile effluents. The capability and potential of conventional treatments for the degradation of dyeing compounds in aqueous media, as well as the influence of multiple parameters, such as the pH solution, initial dye concentration, and adsorbent dose, are presented in this study. This study is an overview of the scientific research literature on this topic, including nanoreductive and nanophotocatalyst processes, as well as nanoadsorbents and nanomembranes. For the purpose of treating sewage, the special properties of nanoparticles are currently being carefully researched. The ability of nanomaterials to remove organic matter, fungus, and viruses from wastewater is another benefit. Nanomaterials are employed in advanced oxidation techniques to clean wastewater. Additionally, because of their small dimensions, nanoparticles have a wide effective area of contact. Due to this, nanoparticles’ adsorption and reactivity are powerful. The improvement of nanomaterial technology will be beneficial for the treatment of wastewater. This report also offers a thorough review of the distinctive properties of nanomaterials used in wastewater treatment, as well as their appropriate application and future possibilities. Since only a few types of nanomaterials have been produced, it is also important to focus on their technological feasibility in addition to their economic feasibility. According to this study, nanoparticles (NPs) have a significant adsorption area, efficient chemical reactions, and electrical conductivity that help treat wastewater effectively. Full article
(This article belongs to the Special Issue Design and Applications of Functional Materials)
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