Special Issue "Crystal Structure of Electroceramics"

A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Crystal Engineering".

Deadline for manuscript submissions: closed (30 April 2017)

Special Issue Editor

Guest Editor
Dr. Stevin Snellius Pramana

School of Chemical Engineering and Advanced Materials, Merz Court, Newcastle University, Newcastle upon Tyne NE1 7RU, UK
Website | E-Mail
Interests: crystallography, structure refinement, ionic conductor

Special Issue Information

Dear Colleagues,

Electrical, optical, ionic and magnetic properties of ceramics are primarily dictated by their crystal structure. They can be improved by introducing impurities, creating long range order/short range order/disorder, engineering defects and utilising specific crystal anisotropy and orientation. This Special Issue is aimed at manuscripts focusing on the recent development of electroceramics and its relation to the crystallography, including the characterisation aspect. Scientists working in this area are invited to contribute.

In particular, the topic of interest covers but is not limited to:
•    advanced structural characterisation techniques
•    crystal structure determination, refinement and modelling
•    structure at non ambient condition
•    bonding in crystals
•    3D and 3D+n modulated crystallography
•    crystallisation in Electroceramics

with an emphasis of the application towards, but not strictly limited to:
•    ionic and electronic conductors
•    dielectric
•    ferroelectric
•    magnetocaloric
•    superconductors

Dr. Stevin Snellius Pramana
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All papers will be peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

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. Crystals is an international peer-reviewed open access monthly 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 1000 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.

Published Papers (12 papers)

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Research

Jump to: Review

Open AccessArticle Element Strategy Using Ru-Mn Substitution in CuO-CaCu3Ru4O12 Composite Ceramics with High Electrical Conductivity
Crystals 2017, 7(7), 213; doi:10.3390/cryst7070213
Received: 15 May 2017 / Revised: 29 June 2017 / Accepted: 8 July 2017 / Published: 10 July 2017
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Abstract
CaCu3Ru4xMnxO12 bulks with various substitution amounts x and sintering additive CuO (20 vol.%) were prepared, and the influence of x on the electrical conductivity in a wide temperature range (8–900 K) was investigated. Microstructural
[...] Read more.
CaCu3Ru4xMnxO12 bulks with various substitution amounts x and sintering additive CuO (20 vol.%) were prepared, and the influence of x on the electrical conductivity in a wide temperature range (8–900 K) was investigated. Microstructural observations showed an enhancement of bulk densification upon Mn substitution. Although the resistivity increased with increasing x, the resistivity was as low as a few mΩcm even in the sample with x = 2.00, where half of Ru is substituted by Mn. This high conductivity despite the loss of Ru 4d conduction following the substitution is explained by the A-site (Cu2+) conduction in CaCu3Ru4xMnxO12. The thermopower of CaCu3Ru4xMnxO12 was found to be influenced by the substitution, and a sign inversion was observed in the substituted samples at low temperature. The partial substitution of Ru by Mn in CaCu3Ru4O12 enables the reduction of the materials cost while maintaining good electrical conductivity for applications as a conducting device component. Full article
(This article belongs to the Special Issue Crystal Structure of Electroceramics)
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Open AccessArticle Microstructure and Electrical Properties of Fe,Cu Substituted (Co,Mn)3O4 Thin Films
Crystals 2017, 7(7), 185; doi:10.3390/cryst7070185
Received: 19 May 2017 / Revised: 14 June 2017 / Accepted: 17 June 2017 / Published: 23 June 2017
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Abstract
In this work, thin films (~1000 nm) of a pure MnCo2O4 spinel together with its partially substituted derivatives (MnCo1.6Cu0.2Fe0.2O4, MnCo1.6Cu0.4O4, MnCo1.6Fe0.4O4
[...] Read more.
In this work, thin films (~1000 nm) of a pure MnCo2O4 spinel together with its partially substituted derivatives (MnCo1.6Cu0.2Fe0.2O4, MnCo1.6Cu0.4O4, MnCo1.6Fe0.4O4) were prepared by spray pyrolysis and were evaluated for electrical conductivity. Doping by Cu increases the electrical conductivity, whereas doping by Fe decreases the conductivity. For Cu containing samples, rapid grain growth occurs and these samples develop cracks due to a potentially too high thermal expansion coefficient mismatch to the support. Samples doped with both Cu and Fe show high electrical conductivity, normal grain growth and no cracks. By co-doping the Mn, Co spinel with both Cu and Fe, its properties can be tailored to reach a desired thermal expansion coefficient/electrical conductivity value. Full article
(This article belongs to the Special Issue Crystal Structure of Electroceramics)
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Open AccessArticle Nb-Doped 0.8BaTiO3-0.2Bi(Mg0.5Ti0.5)O3 Ceramics with Stable Dielectric Properties at High Temperature
Crystals 2017, 7(6), 168; doi:10.3390/cryst7060168
Received: 6 April 2017 / Revised: 27 May 2017 / Accepted: 3 June 2017 / Published: 11 June 2017
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Abstract
Nb-doped 0.8BaTiO3-0.2Bi(Mg0.5Ti0.5)O3 ceramics were prepared by conventional solid-state method. The dielectric properties and the structural properties were investigated. When Nb2O5 is doped into 0.8BT-0.2BMT system, a small amount of Ba4Ti12
[...] Read more.
Nb-doped 0.8BaTiO3-0.2Bi(Mg0.5Ti0.5)O3 ceramics were prepared by conventional solid-state method. The dielectric properties and the structural properties were investigated. When Nb2O5 is doped into 0.8BT-0.2BMT system, a small amount of Ba4Ti12O27 secondary phase is formed. The lattice parameters gradually increase with the Nb2O5 doping. It is found that the temperature-capacitance characteristics greatly depend on Nb2O5 content. With the addition of 3.0 mol% Nb2O5, a 0.8BT-0.2BMT ceramic sample could satisfy the EIA X9R specification. This material is promising for high-temperature MLCC application. Full article
(This article belongs to the Special Issue Crystal Structure of Electroceramics)
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Open AccessArticle Investigation into the Effect of Sulfate and Borate Incorporation on the Structure and Properties of SrFeO3-δ
Crystals 2017, 7(6), 169; doi:10.3390/cryst7060169
Received: 28 April 2017 / Revised: 26 May 2017 / Accepted: 3 June 2017 / Published: 7 June 2017
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Abstract
In this paper, we demonstrate the successful incorporation of sulfate and borate into SrFeO3-δ, and characterise the effect on the structure and conductivity, with a view to possible utilisation as a cathode material in Solid Oxide Fuel Cells. The incorporation of
[...] Read more.
In this paper, we demonstrate the successful incorporation of sulfate and borate into SrFeO3-δ, and characterise the effect on the structure and conductivity, with a view to possible utilisation as a cathode material in Solid Oxide Fuel Cells. The incorporation of low levels of sulfate/borate is sufficient to cause a change from a tetragonal to a cubic cell. Moreover, whereas heat treatment of undoped SrFeO3-δ under N2 leads to a transformation to brownmillerite Sr2Fe2O5 with oxygen vacancy ordering, the sulfate/borate-doped samples remain cubic under the same conditions. Thus, sulfate/borate doping appears to be successful in introducing oxide ion vacancy disorder in this system. Full article
(This article belongs to the Special Issue Crystal Structure of Electroceramics)
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Open AccessArticle Phase Transition Behavior of the Layered Perovskite CsBi0.6La0.4Nb2O7: A Hybrid Improper Ferroelectric
Crystals 2017, 7(5), 135; doi:10.3390/cryst7050135
Received: 20 April 2017 / Revised: 9 May 2017 / Accepted: 10 May 2017 / Published: 13 May 2017
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Abstract
The phase behavior of the layered perovskite CsBi0.6La0.4Nb2O7, of the Dion-Jacobson family, has been studied by high-resolution powder neutron diffraction between the temperatures of 25 < T < 850 °C. At ambient temperature, this material
[...] Read more.
The phase behavior of the layered perovskite CsBi0.6La0.4Nb2O7, of the Dion-Jacobson family, has been studied by high-resolution powder neutron diffraction between the temperatures of 25 < T < 850 °C. At ambient temperature, this material adopts the polar space group P21am; this represents an example of hybrid improper ferroelectricity caused by the interaction of two distinct octahedral tilt modes. Within the limits of our data resolution, the thermal evolution of the crystal structure is consistent with a first-order transition between 700 and 750 °C, with both tilt modes vanishing simultaneously, leading to the aristotype space group P4/mmm. This apparent “avalanche transition” behavior resembles that seen in the related Aurivillius phase SrBi2Nb2O9. Full article
(This article belongs to the Special Issue Crystal Structure of Electroceramics)
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Open AccessArticle A Diagram of the Structure Evolution of Pb(Zn1/3Nb2/3) O3-9%PbTiO3 Relaxor Ferroelectric Crystals with Excellent Piezoelectric Properties
Crystals 2017, 7(5), 130; doi:10.3390/cryst7050130
Received: 27 March 2017 / Revised: 30 April 2017 / Accepted: 1 May 2017 / Published: 8 May 2017
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Abstract
Piezoelectric properties are of significant importance to medical ultrasound, actuators, sensors, and countless other device applications. The mechanism of piezoelectric properties can be deeply understood in light of structure evolutions. In this paper, we report a diagram of the structure evolutions of Pb(Zn
[...] Read more.
Piezoelectric properties are of significant importance to medical ultrasound, actuators, sensors, and countless other device applications. The mechanism of piezoelectric properties can be deeply understood in light of structure evolutions. In this paper, we report a diagram of the structure evolutions of Pb(Zn1/3Nb2/3)0.91Ti0.09O3 (PZN-9PT) crystals with excellent piezoelectric properties among orthorhombic, tetragonal, and cubic phases, with a temperature increasing from room temperature to 220 °C. Through fitting the temperature-dependent XRD curves with Gauss and Lorenz functions, we obtained the evolutions of the content ratio of three kinds of phases (orthorhombic, tetragonal and cubic) and the lattice parameters of the PZN-9PT system with the changes of temperature. The XRD fitting results together with Raman and dielectric spectra show that the phase transitions of PZN-9PT are a typical continuous evolution process. Additionally, resonance and anti-resonance spectra show the excellent piezoelectric properties of these crystals, which probably originate from the nano twin domains, as demonstrated by TEM images. Of particular attention is that the thickness electromechanical coupling factor kt is up to 72%. Full article
(This article belongs to the Special Issue Crystal Structure of Electroceramics)
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Open AccessArticle Microstructure and Dielectric Properties of PTFE-Based Composites Filled by Micron/Submicron-Blended CCTO
Crystals 2017, 7(5), 126; doi:10.3390/cryst7050126
Received: 12 March 2017 / Revised: 20 April 2017 / Accepted: 25 April 2017 / Published: 30 April 2017
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Abstract
This paper investigated a polymer-based composite by homogeneously embedding calcium copper titanate (CaCu3Ti4O12; CCTO) fillers into a polytetrafluoroethylene matrix. We observed the composite filled by CCTO powder at different sizes. The particle size effects of the CCTO
[...] Read more.
This paper investigated a polymer-based composite by homogeneously embedding calcium copper titanate (CaCu3Ti4O12; CCTO) fillers into a polytetrafluoroethylene matrix. We observed the composite filled by CCTO powder at different sizes. The particle size effects of the CCTO filling, including single-size particle filling and co-blending filling, on the microstructure and dielectric properties of the composite were discussed. The dielectric performance of the composite was investigated within the frequency range of 100 Hz to 1 MHz. Results showed that the composite filled by micron/submicron-blended CCTO particles had the highest dielectric constant (εr = 25.6 at 100 Hz) and almost the same dielectric loss (tanδ = 0.1 at 100 Hz) as the composite filled by submicron CCTO particles at the same volume percentage content. We researched the theoretical reason of the high permittivity and low dielectric loss. We proved that it was effective in improving the dielectric property of the polymer-based composite by co-blending filling in this experiment. Full article
(This article belongs to the Special Issue Crystal Structure of Electroceramics)
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Open AccessArticle Li2HgMS4 (M = Si, Ge, Sn): New Quaternary Diamond-Like Semiconductors for Infrared Laser Frequency Conversion
Crystals 2017, 7(4), 107; doi:10.3390/cryst7040107
Received: 23 February 2017 / Revised: 29 March 2017 / Accepted: 6 April 2017 / Published: 12 April 2017
Cited by 2 | PDF Full-text (3945 KB) | HTML Full-text | XML Full-text | Supplementary Files
Abstract
A new family of quaternary diamond-like semiconductors (DLSs), Li2HgMS4 (M = Si, Ge, Sn), were successfully discovered for the first time. All of them are isostructural and crystallize in the polar space group (Pmn21). Seen from
[...] Read more.
A new family of quaternary diamond-like semiconductors (DLSs), Li2HgMS4 (M = Si, Ge, Sn), were successfully discovered for the first time. All of them are isostructural and crystallize in the polar space group (Pmn21). Seen from their structures, they exhibit a three-dimensional (3D) framework structure that is composed of countless 2D honeycomb layers stacked along the c axis. An interesting feature, specifically, that the LiS4 tetrahedra connect with each other to build a 2D layer in the ac plane, is also observed. Experimental investigations show that their nonlinear optical responses are about 0.8 for Li2HgSiS4, 3.0 for Li2HgGeS4, and 4.0 for Li2HgSnS4 times that of benchmark AgGaS2 at the 55–88 μm particle size, respectively. In addition, Li2HgSiS4 and Li2HgGeS4 also have great laser-damage thresholds that are about 3.0 and 2.3 times that of powdered AgGaS2, respectively. The above results indicate that title compounds can be expected as promising IR NLO candidates. Full article
(This article belongs to the Special Issue Crystal Structure of Electroceramics)
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Open AccessArticle Epoxy-Based Composites Embedded with High Performance BZT-0.5BCT Piezoelectric Nanoparticles Powders for Damping Vibration Absorber Application
Crystals 2017, 7(4), 105; doi:10.3390/cryst7040105
Received: 24 February 2017 / Revised: 6 April 2017 / Accepted: 6 April 2017 / Published: 9 April 2017
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Abstract
Abstract: Lead-free, high piezoelectric performance, Ba(Zr0.2Ti0.8)O3-0.5(Ba0.7Ca0.3)TiO3 (BZT-0.5BCT) sub-micron powders with perovskite structure were fabricated using the sol-gel process. A 0-3 type composite was obtained by choosing epoxy resin as matrix and BZT-0.5BCT,
[...] Read more.
Abstract: Lead-free, high piezoelectric performance, Ba(Zr0.2Ti0.8)O3-0.5(Ba0.7Ca0.3)TiO3 (BZT-0.5BCT) sub-micron powders with perovskite structure were fabricated using the sol-gel process. A 0-3 type composite was obtained by choosing epoxy resin as matrix and BZT-0.5BCT, acetylene black as functional phases. Particular attention was paid to the damping behavior of composite with different content of BZT-0.5BCT powders, the influence of frequency and loading force on the damping properties were also analyzed. A mathematical model was developed to characterize the damping properties of the composites. It found that the piezoelectric effects and interfacial friction play a key role in damping behavior of composites, and a large dissipated loss factor of tanδ was found at the BZT-0.5BCT content of 20 vol %. Full article
(This article belongs to the Special Issue Crystal Structure of Electroceramics)
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Open AccessArticle Site Identity and Importance in Cosubstituted Bixbyite In2O3
Crystals 2017, 7(2), 47; doi:10.3390/cryst7020047
Received: 14 December 2016 / Revised: 5 February 2017 / Accepted: 6 February 2017 / Published: 9 February 2017
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Abstract
The bixbyite structure of In2O3 has two nonequivalent, 6-coordinate cation sites and, when Sn is doped into In2O3, the Sn prefers the “b-site” and produces a highly conductive material. When divalent/tetravalent cation pairs are
[...] Read more.
The bixbyite structure of In2O3 has two nonequivalent, 6-coordinate cation sites and, when Sn is doped into In2O3, the Sn prefers the “b-site” and produces a highly conductive material. When divalent/tetravalent cation pairs are cosubstituted into In2O3, however, the conductivity increases to a lesser extent and the site occupancy is less understood. We examine the site occupancy in the MgxIn2−2xSnxO3 and ZnxIn2−2xSnxO3 systems with high resolution X-ray and neutron diffraction and density functional theory computations, respectively. In these sample cases and those that are previously reported in the MxIn2−2xSnxO3 (M = Cu, Ni, or Zn) systems, the solubility limit is greater than 25%, ensuring that the b-site cannot be the exclusively preferred site as it is in Sn:In2O3. Prior to this saturation point, we report that the M2+ cation always has at least a partial occupancy on the d-site and the Sn4+ cation has at least a partial occupancy on the b-site. The energies of formation for these configurations are highly favored, and prefer that the divalent and tetravalent substitutes are adjacent in the crystal lattice, which suggests short range ordering. Diffuse reflectance and 4-point probe measurements of MgxIn2−xSnxO3 demonstrate that it can maintain an optical band gap >2.8 eV while surpassing 1000 S/cm in conductivity. Understanding how multiple constituents occupy the two nonequivalent cation sites can provide information on how to optimize cosubstituted systems to increase Sn solubility while maintaining its dopant nature, achieving maximum conductivity. Full article
(This article belongs to the Special Issue Crystal Structure of Electroceramics)
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Review

Jump to: Research

Open AccessReview Ferroelectricity in Simple Binary Crystals
Crystals 2017, 7(8), 232; doi:10.3390/cryst7080232
Received: 28 April 2017 / Revised: 22 May 2017 / Accepted: 23 May 2017 / Published: 28 July 2017
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Abstract
The origin of ferroelectricity in doped binary crystals, Pb1−xGexTe, Cd1−xZnxTe, Zn1−xLixO, and Hf1−xZrxO2 is discussed, while no binary ferroelectrics have been reported
[...] Read more.
The origin of ferroelectricity in doped binary crystals, Pb1−xGexTe, Cd1−xZnxTe, Zn1−xLixO, and Hf1−xZrxO2 is discussed, while no binary ferroelectrics have been reported except for two crystals, HCl and HBr. The ferroelectricity is induced only in doped crystals, which shows an importance of electronic modification in chemical bonds by dopants. The phenomenological and microscopic treatments are given for the appearance of ferroelectric activity. The discovery of ferroelectricity in binary crystals such as ZnO and HfO2 is of high interest in fundamental science and also in application for complementary metal–oxide semiconductor (CMOS) technology. Full article
(This article belongs to the Special Issue Crystal Structure of Electroceramics)
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Open AccessReview Crystal Structures from Powder Diffraction: Principles, Difficulties and Progress
Crystals 2017, 7(5), 142; doi:10.3390/cryst7050142
Received: 27 April 2017 / Revised: 10 May 2017 / Accepted: 11 May 2017 / Published: 16 May 2017
PDF Full-text (550 KB) | HTML Full-text | XML Full-text
Abstract
The structure solution from powder diffraction has undergone an intense evolution during the last 20 years, but is far from being routine. Current challenges of powder crystallography include ab initio crystal structure determination on real samples of new materials with specific microstructures, characterization
[...] Read more.
The structure solution from powder diffraction has undergone an intense evolution during the last 20 years, but is far from being routine. Current challenges of powder crystallography include ab initio crystal structure determination on real samples of new materials with specific microstructures, characterization of intermediate reaction products from in situ, in operando studies and novel phases from in situ studies of phase diagrams. The intense evolution of electron diffraction in recent years, providing an experimental (precession) and theoretical (still under intense development) solution to strong dynamic scattering of electrons, smears the traditional frontier between poly- and single-crystal diffraction. Novel techniques like serial snapshot X-ray crystallography point in the same direction. Finally, for the computational chemistry, theoreticians hand-in-hand with crystallographers develop tools where the theory meets experiment for crystal structure refinement, which becomes an unavoidable step in the validation of crystal structures obtained from powder diffraction. Full article
(This article belongs to the Special Issue Crystal Structure of Electroceramics)
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Planned Papers

The below list represents only planned manuscripts. Some of these manuscripts have not been received by the Editorial Office yet. Papers submitted to MDPI journals are subject to peer-review.


 

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