Journal Description
Crystals
Crystals
is an international, peer-reviewed, open access journal on Crystallography published monthly online by MDPI. The Professional Committee of Key Materials and Technology for Electronic Components (PC-KMTEC) is affiliated with Crystals and its members receive discounts on the article processing charges.
- Open Access— free for readers, with article processing charges (APC) paid by authors or their institutions.
- High Visibility: indexed within Scopus, SCIE (Web of Science), Inspec, CAPlus / SciFinder, and other databases.
- Journal Rank: JCR - Q2 (Crystallography) / CiteScore - Q2 (Condensed Matter Physics)
- Rapid Publication: manuscripts are peer-reviewed and a first decision is provided to authors approximately 10.6 days after submission; acceptance to publication is undertaken in 2.7 days (median values for papers published in this journal in the second half of 2023).
- Recognition of Reviewers: reviewers who provide timely, thorough peer-review reports receive vouchers entitling them to a discount on the APC of their next publication in any MDPI journal, in appreciation of the work done.
Impact Factor:
2.7 (2022);
5-Year Impact Factor:
2.6 (2022)
Latest Articles
Multifunctional Experimental Studies of Sm-Ion-Influenced Pseudo-Cubic Morphotropic Phase Boundary Regional BiFeO3-xSrTiO3 Ceramics for High-Temperature Applications
Crystals 2024, 14(6), 540; https://doi.org/10.3390/cryst14060540 (registering DOI) - 9 Jun 2024
Abstract
In this manuscript, for the first time, the exploration of the microstructural, ferroelectric, piezoelectric, and dielectric performances are measured for Sm-ion-influenced pseudo-cubic, morphotropic phase boundary (MPB) regional 0.62BiFeO3−0.38SrTiO3:xwt%Sm2O3 (BFST:xSm) ceramics with x = 0–0.25. All the
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In this manuscript, for the first time, the exploration of the microstructural, ferroelectric, piezoelectric, and dielectric performances are measured for Sm-ion-influenced pseudo-cubic, morphotropic phase boundary (MPB) regional 0.62BiFeO3−0.38SrTiO3:xwt%Sm2O3 (BFST:xSm) ceramics with x = 0–0.25. All the compositions maintained their pseudo-cubic MPB structural stability. The composition of BFST:0.15Sm ceramics exhibited an excellent remnant polarization (Pr) of ~52.11 μC/cm2, an enhanced d33 of 101 pC/N, and the highest relative dielectric constant (ɛr) of ~1152, which are much improved as compared to that of pure BFST ceramics. BFST:0.15Sm ceramics demonstrated a Curie temperature (TC) of 378 °C. Moreover, the composition exhibited high thermal stability for d33 72 pC/N (only a 28% decrease), even at a high temperature of 300 °C. Such outstanding outcomes make BFST:0.15Sm ceramics an ideal applicant for high-temperature piezoelectric applications.
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(This article belongs to the Section Polycrystalline Ceramics)
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The Wannier-Mott Exciton, Bound Exciton, and Optical Phonon Replicas of Single-Crystal GaSe
by
Long V. Le, Tran Thi Thu Huong, Tien-Thanh Nguyen, Xuan Au Nguyen, Thi Huong Nguyen, Sunglae Cho, Young Dong Kim and Tae Jung Kim
Crystals 2024, 14(6), 539; https://doi.org/10.3390/cryst14060539 (registering DOI) - 8 Jun 2024
Abstract
We report the absorption and photoluminescence spectra of GaSe single crystals in the near-edge region. The temperatures explored the range from 17 to 300 K. Specifically, at a temperature of 17 K, the photoluminescence spectrum reveals an interesting phenomenon: the Wannier-Mott exciton separates
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We report the absorption and photoluminescence spectra of GaSe single crystals in the near-edge region. The temperatures explored the range from 17 to 300 K. Specifically, at a temperature of 17 K, the photoluminescence spectrum reveals an interesting phenomenon: the Wannier-Mott exciton separates into two states. These states are a triplet state with an energy of 2.103 eV and a singlet state with an energy of 2.109 eV. The energy difference between these two states is 6 meV. Furthermore, the bound exciton (BX) can be localized at an energy of 2.093 eV. It is worth noting that its phonon replicas (BX-nLO) can be clearly distinguished up to the fourth order. Interestingly, the energy gaps between these replicas exhibit a consistent spacing of 7 ± 0.5 meV. This intriguing finding suggests a high-quality crystalline structure as well as a strong coupling between the phonon and BX-nLO. Additionally, at low temperatures, both the ground state (n = 1) at 2.11 eV and the excited state (n = 2) at 2.127 eV of free excitons can be observed.
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(This article belongs to the Topic Optoelectronic Materials, 2nd Volume)
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Pressure-Driven Responses in Cd2SiO4 and Hg2GeO4 Minerals: A Comparative Study
by
Jaspreet Singh, Daniel Errandonea, Venkatakrishnan Kanchana and Ganapathy Vaitheeswaran
Crystals 2024, 14(6), 538; https://doi.org/10.3390/cryst14060538 - 7 Jun 2024
Abstract
The structural, elastic, and electronic properties of orthorhombic Cd2SiO4 and Hg2GeO4 were examined under varying pressure conditions using first-principles calculations based on density functional theory employing the Projector Augmented Wave method. The obtained cell parameters at 0
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The structural, elastic, and electronic properties of orthorhombic Cd2SiO4 and Hg2GeO4 were examined under varying pressure conditions using first-principles calculations based on density functional theory employing the Projector Augmented Wave method. The obtained cell parameters at 0 GPa were found to align well with existing experimental data. We delved into the pressure dependence of normalized lattice parameters and elastic constants. In Cd2SiO4, all lattice constants decreased as pressure increased, whereas, in Hg2GeO4, parameters a and b decreased while parameter c increased under pressure. Employing the Hill average method, we calculated the elastic moduli and Poisson’s ratio up to 10 GPa, noting an increase with pressure. Evaluation of ductility/brittleness under pressure indicated both compounds remained ductile throughout. We also estimated elastic anisotropy and Debye temperature under varying pressures. Cd2SiO4 and Hg2GeO4 were identified as indirect band gap insulators, with estimated band gaps of 3.34 eV and 2.09 eV, respectively. Interestingly, Cd2SiO4 exhibited a significant increase in band gap with increasing pressure, whereas the band gap of Hg2GeO4 decreased under pressure, revealing distinct structural and electronic responses despite their similar structures.
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(This article belongs to the Section Crystalline Metals and Alloys)
Open AccessArticle
Ferroelectric Domain Intrinsic Radiation Resistance of Lithium Niobate Ferroelectric Single−Crystal Film
by
Jiahe Li, Jinlong He, Liya Niu, Hao Lu, Xiaojun Qiao, Bo Zhong, Mingzhu Xun, Xiujian Chou and Wenping Geng
Crystals 2024, 14(6), 537; https://doi.org/10.3390/cryst14060537 - 7 Jun 2024
Abstract
The study of the properties of ferroelectric materials against irradiation has a long history. However, anti−irradiation research on the ferroelectric domain has not been carried out. In this paper, the irradiation of switched domain structure is innovatively proposed. The switched domain of 700
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The study of the properties of ferroelectric materials against irradiation has a long history. However, anti−irradiation research on the ferroelectric domain has not been carried out. In this paper, the irradiation of switched domain structure is innovatively proposed. The switched domain of 700 nm lithium niobate (LiNbO3, LN) thin film remains stable after gamma irradiation from 1 krad to 10 Mrad, which was prepared by piezoresponse force microscopy (PFM). In addition, the changing law of domain wall resistivity is explored through different sample voltages, and it is verified that the irradiated domain wall conductivity is still larger than the domain. This domain wall current (DWC) property can be applied to storage, logic, sensing, and other devices. Based on these, a ferroelectric domain irradiation resistance model is established, which explains the reason at an atomic level. The results open a possibility for exploiting ferroelectric materials as the foundation in the application of space and nuclear fields.
Full article
(This article belongs to the Special Issue Emerging Applications of Ferroelectrics in Nanoelectronics and Renewable Energy)
Open AccessArticle
Properties of Z1 and Z2 Deep-Level Defects in n-Type Epitaxial and High-Purity Semi-Insulating 4H-SiC
by
Paweł Kamiński, Roman Kozłowski, Jarosław Żelazko, Kinga Kościewicz and Tymoteusz Ciuk
Crystals 2024, 14(6), 536; https://doi.org/10.3390/cryst14060536 - 7 Jun 2024
Abstract
For the first time, the Z1 and Z2 defects with closely spaced energy levels having negative-U properties are revealed in high-purity semi-insulating (HPSI) 4H-SiC using Laplace-transform photoinduced transient spectroscopy (LPITS). In this material, after switching off the optical
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For the first time, the Z1 and Z2 defects with closely spaced energy levels having negative-U properties are revealed in high-purity semi-insulating (HPSI) 4H-SiC using Laplace-transform photoinduced transient spectroscopy (LPITS). In this material, after switching off the optical trap-filling pulse, either the one-electron or the two-electron thermally stimulated emission from these defects is observed at temperatures 300–400 K. It is found that the former corresponds to the Z10/+ and Z20/+ transitions with the activation energies of 514 and 432 meV, respectively, and the latter is associated with the Z1−/+ and Z2−/+ transitions with the activation energies of 592 meV and 650 meV, respectively. The Z1 and Z2 defect concentrations are found to increase from 2.1 × 1013 to 2.2 × 1014 cm−3 and from 1.2 × 1013 to 2.7 × 1014 cm−3, respectively, after the heat treatment of HPSI 4H-SiC samples at 1400 °C for 3 h in Ar ambience. Using the electrical trap-filling pulse, only the thermal two-electron emission from each defect was observed in the epitaxial 4H-SiC through Laplace-transform deep level transient spectroscopy (LDLTS). The activation energies for this process from the Z1 and Z2 defects are 587 and 645 meV, respectively, and the defect concentrations are found to be 6.03 × 1011 and 2.64 × 1012 cm−3, respectively. It is postulated that the Z1 and Z2 defects are the nearest-neighbor divacancies involving the carbon and silicon vacancies located at mixed, hexagonal (h), and quasi-cubic (k) lattice sites.
Full article
(This article belongs to the Special Issue Wide Bandgap Semiconductor: GaN and SiC Material and Device)
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Open AccessEditorial
Organic–Inorganic Hybrids: A Class of Material with Infinite Opportunities
by
Haoran Lin, Wei Liu and Xin Wu
Crystals 2024, 14(6), 535; https://doi.org/10.3390/cryst14060535 - 6 Jun 2024
Abstract
The continuous research interest in organic–inorganic hybrid materials can be attributed to the synergistic or complementary interactions between their organic and inorganic components, which, in turn, opens up a wide array of potential applications [...]
Full article
(This article belongs to the Special Issue Organic-Inorganic Hybrids: Synthesis, Property and Application)
Open AccessEditorial
New Insights into the Assessment of Archaeological Crystalline Structures
by
Claudia Scatigno, Giulia Festa and Maite Maguregui
Crystals 2024, 14(6), 534; https://doi.org/10.3390/cryst14060534 - 6 Jun 2024
Abstract
New analytical approaches and tools have become essential for safeguarding archaeological assets, given the accelerated degradation caused by diagenetic alteration or exposure to the atmosphere [...]
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(This article belongs to the Special Issue Archaeological Crystalline Materials)
Open AccessArticle
Modeling of Texture Development during Metal Forming Using Finite Element Visco-Plastic Self-Consistent Model
by
Johannes Kronsteiner, Elias Theil, Alois Christian Ott, Aurel Ramon Arnoldt and Nikolaus Peter Papenberg
Crystals 2024, 14(6), 533; https://doi.org/10.3390/cryst14060533 - 5 Jun 2024
Abstract
In directional forming processes, such as rolling and extrusion, the grains can develop preferred crystal orientations. These preferred orientations—the texture—are the main cause for material anisotropy. This anisotropy leads to phenomena such as earing, which occur during further forming processes, e.g., during the
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In directional forming processes, such as rolling and extrusion, the grains can develop preferred crystal orientations. These preferred orientations—the texture—are the main cause for material anisotropy. This anisotropy leads to phenomena such as earing, which occur during further forming processes, e.g., during the deep drawing of sheet metal. Considering anisotropic properties in numerical simulations allows us to investigate the effects of texture-dependent defects in forming processes and the development of possible solutions. Purely phenomenological models for modeling anisotropy work by fitting material parameters or applying measured anisotropy properties to all elements of the part, which remain constant over the duration of the simulation. In contrast, crystal plasticity methods, such as the visco-plastic self-consistent (VPSC) model, provide a deeper insight into the development of the material microstructure. By experimentally measuring the initial texture and using it as an initial condition for the simulations, it is possible to predict the evolution of the microstructure and the resulting effect on the mechanical properties during forming operations. The results of the simulations with the VPSC model show a good agreement with corresponding compression tests and the earing phenomenon, which is typical for cup deep drawing.
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(This article belongs to the Special Issue Dislocations and Twinning in Metals and Alloys)
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Open AccessArticle
Helix Formation from Hydrogen Bond Kinetics in Alanine Homopeptides
by
Krzysztof Kuczera, Gouri S. Jas and Robert Szoszkiewicz
Crystals 2024, 14(6), 532; https://doi.org/10.3390/cryst14060532 - 4 Jun 2024
Abstract
We present an analysis of α-helix folding in the coarse-grained coordinate of number of formed helical hydrogen bonds (NHBs) for four alanine peptides (ALA)n, with n = 5, 8, 15, and 21 residues. Starting with multi-microsecond all-atom molecular dynamics trajectories in aqueous solution,
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We present an analysis of α-helix folding in the coarse-grained coordinate of number of formed helical hydrogen bonds (NHBs) for four alanine peptides (ALA)n, with n = 5, 8, 15, and 21 residues. Starting with multi-microsecond all-atom molecular dynamics trajectories in aqueous solution, we represent the system dynamics in a space of between four (for ALA5) and twenty (for ALA21) hydrogen-bonding microstates. In all cases, transitions changing the hydrogen bond count by 1–2 dominate and the coil formation, NHB 1 → 0, is the fastest process. The calculation of global maximum weight paths shows that, when analyzed at a sufficiently long lag time, folding in the NHB coordinate is consecutive, with direct folding, 0 → 3, for ALA5 and bottlenecks at transitions 4 → 6 for ALA8, 0 → 5 for ALA15, and 0 → 9 for ALA21. Further coarse-graining to 2–4 dimensions was performed with the optimal dimensionality reduction method, allowing the identification of crucial folding intermediates and time scales of their formation in ALA8, ALA15, and ALA21. The detailed analysis of hydrogen bonding patterns revealed that folding is initiated preferentially at both peptide termini. The kinetic model was also used to estimate diffusion and friction coefficients for helix propagation. The description of the helix formation process in the hydrogen bonding coordinate NHB was in good general agreement with the experimental data and qualitatively similar to previous kinetic models of higher dimensions based on structural clustering. Use of the low-dimensional hydrogen bonding picture thus provides a different, complementary way of describing the complex and fascinating mechanism of helix formation.
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(This article belongs to the Section Crystal Engineering)
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Open AccessArticle
Effect of Ultrasonic Shot Peening on Microstructure and Corrosion Properties of GTA-Welded 304L Stainless Steel
by
Hyunhak Cho, Young-Ran Yoo and Young-Sik Kim
Crystals 2024, 14(6), 531; https://doi.org/10.3390/cryst14060531 - 4 Jun 2024
Abstract
Austenitic stainless steels used in structural applications suffer from stress corrosion cracking due to residual stresses during welding. Much research is being conducted to prevent the stress corrosion cracking of austenitic steels by inducing compressive residual stresses. One method is ultrasonic shot peening
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Austenitic stainless steels used in structural applications suffer from stress corrosion cracking due to residual stresses during welding. Much research is being conducted to prevent the stress corrosion cracking of austenitic steels by inducing compressive residual stresses. One method is ultrasonic shot peening (USP), which is used to apply compressive stress by modifying the mechanical properties of the material’s surface. In this study, 304L stainless steel was butt-welded by gas tungsten arc welding (GTAW) and subsequently subjected to compressive residual stress to a depth of 1 mm from the surface by a USP treatment. The influence of USP on microstructural changes in the base metal, the HAZ and weldment, and the corrosion properties was analyzed. A microstructural analysis was conducted using SEM-EDS, XRD, and EBSD methods alongside residual stress measurements. The surface and cross-sectional corrosion behavior was evaluated and analyzed using a potentiodynamic polarization test, electrochemical impedance spectroscopy (EIS) measurements, a double-loop electrochemical potentiokinetic reactivation (DL-EPR) test, and an ASTM A262 Pr. C test. The surface was deformed and roughened by the USP. The deformed areas formed crevices, and the inside of the crevices contained some cracks. The crevices and internal cracks caused pitting, which reduced the resistance of the passivation film. The cross-section was subjected to compressive residual stress to a depth of 1 mm from the surface, and the outermost area of the cross-section had fine grain refinement, forming a solid passivation film that improved the corrosion resistance.
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(This article belongs to the Special Issue Plastic Deformation and Welding on Metallic Materials)
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The Inability of Metal Coordination to Control the Regioselectivity of Dimerization of Trans-Cinnamic Acid Derivatives
by
Guillaume Wery, Karol Pastucha, Koen Robeyns and Tom Leyssens
Crystals 2024, 14(6), 530; https://doi.org/10.3390/cryst14060530 - 3 Jun 2024
Abstract
Upon exposure to irradiation, trans-cinnamic acid can dimerize, producing truxinic and truxillic acids, regioisomers distinguished by the relative arrangement of acid and phenyl groups on the formed cyclobutane ring. Solid-state dimerization, governed by Schmidt’s specified conditions, hinges on the initial molecular setup.
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Upon exposure to irradiation, trans-cinnamic acid can dimerize, producing truxinic and truxillic acids, regioisomers distinguished by the relative arrangement of acid and phenyl groups on the formed cyclobutane ring. Solid-state dimerization, governed by Schmidt’s specified conditions, hinges on the initial molecular setup. This study endeavors to manipulate the reaction’s outcome in the solid state. To achieve this, the target molecule was paired with metals (Ag, Cu) to modify molecular orientation in the solid. Investigated derivatives included para-hydroxy-trans-cinnamic acid, ortho-methoxy-trans-cinnamic acid, ortho-ethoxy-trans-cinnamic acid, and ortho-chloro-trans-cinnamic acid. Despite easy synthesis of all complexes, only the complex between Ag and ortho-chloro-trans-cinnamic acid exhibits photoreactivity, mirroring the outcome of the metal-free derivative. Thus, while this approach has the potential to alter the photobehavior of cinnamic acid derivatives, obtaining the desired structure will require extensive screening to identify an appropriate metal complex.
Full article
(This article belongs to the Special Issue Coordination Complexes: Synthesis, Characterization and Application)
Open AccessArticle
Evaluating the Effect of Hydrogen on the Tensile Properties of Cold-Finished Mild Steel
by
Emmanuel Sey and Zoheir N. Farhat
Crystals 2024, 14(6), 529; https://doi.org/10.3390/cryst14060529 - 31 May 2024
Abstract
One of the major sources of catastrophic failures and deterioration of the mechanical properties of metals, such as ductility, toughness, and strength, in various engineering components during application is hydrogen embrittlement (HE). It occurs as a result of the adsorption, diffusion, and interaction
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One of the major sources of catastrophic failures and deterioration of the mechanical properties of metals, such as ductility, toughness, and strength, in various engineering components during application is hydrogen embrittlement (HE). It occurs as a result of the adsorption, diffusion, and interaction of hydrogen with various metal defects like dislocations, voids, grain boundaries, and oxide/matrix interfaces due to its small atomic size. Over the years, extensive effort has been dedicated to understanding hydrogen embrittlement sources, effects, and mechanisms. This study aimed at assessing the tensile properties, toughness, ductility, and susceptibility to hydrogen embrittlement of cold-finished mild steel. Steel coupons were subjected to electrochemical hydrogen charging in a carefully chosen alkaline solution over a particular time and at various charging current densities. Tensile property tests were conducted immediately after the charging process, and the results were compared with those of uncharged steel. The findings revealed a clear drop in toughness and ductility with increasing hydrogen content. Fracture surfaces were examined to determine the failure mechanisms. This evaluation has enabled the prediction of steel’s ability to withstand environments with elevated hydrogen concentrations during practical applications.
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(This article belongs to the Special Issue Hydrogen Embrittlement of Metals)
Open AccessArticle
A Comparative Study of Microstructural Characteristics and Mechanical Properties of High-Strength Low-Alloy Steel Fabricated by Wire-Fed Laser Versus Wire Arc Additive Manufacturing
by
Dayue Zhang, Qian Fang, Binzhou Li, Yijia Wang, Shanshan Si, Yuanbo Jiang and Zhiping Hu
Crystals 2024, 14(6), 528; https://doi.org/10.3390/cryst14060528 - 31 May 2024
Abstract
This study evaluates the feasibility of producing high-strength low-alloy (HSLA) steel using advanced wire-fed laser additive manufacturing (LAM-W) and wire arc additive manufacturing (WAAM) technologies. Optimized parameters were independently developed for each heat source, utilizing a self-designed HSLA steel wire as the feedstock.
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This study evaluates the feasibility of producing high-strength low-alloy (HSLA) steel using advanced wire-fed laser additive manufacturing (LAM-W) and wire arc additive manufacturing (WAAM) technologies. Optimized parameters were independently developed for each heat source, utilizing a self-designed HSLA steel wire as the feedstock. Microstructural features and mechanical properties of the fabricated steels were characterized and compared, taking into account differences in heat input and cooling rates. LAM-W samples exhibited a finer columnar grain microstructure, while both LAM-W- and WAAM-produced steels predominantly showed lower bainite and granular bainite microstructures. LAM-W demonstrated higher strength and hardness, lower ductility, and comparable low-temperature toughness compared to WAAM. Both processes demonstrated an excellent balance between strength and ductility, with absorbed energy exceeding 100 J at −40 °C. The study confirms the feasibility of producing high-strength and tough HSLA steel parts using LAM-W and WAAM technologies, and compares the advantages and disadvantages of each method. These findings assist in selecting the most suitable wire-fed AM process for HSLA steel fabrication at high deposition rates.
Full article
(This article belongs to the Section Crystalline Metals and Alloys)
Open AccessEditorial
Mineralogical Crystallography Volume III
by
Vladislav V. Gurzhiy
Crystals 2024, 14(6), 527; https://doi.org/10.3390/cryst14060527 - 31 May 2024
Abstract
The United Nations and UNESCO designated 2014 as the International Year of Crystallography, in which the scientific community celebrated the centenary of the discovery of X-ray diffraction [...]
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(This article belongs to the Special Issue Mineralogical Crystallography (3rd Edition))
Open AccessArticle
Numerical Simulations of the Impact of CaO/Al2O3 on the Structure and Crystallization Behavior of Red Mud
by
Lei Xing, Zhi-Hui Li, Pei-Pei Du and Yue Long
Crystals 2024, 14(6), 526; https://doi.org/10.3390/cryst14060526 - 31 May 2024
Abstract
The problem of large stockpiles of red mud needs to be solved, and the use of red mud to prepare inorganic fibers is a new way of applying red mud on a large scale. The role of CaO/Al2O3 in the
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The problem of large stockpiles of red mud needs to be solved, and the use of red mud to prepare inorganic fibers is a new way of applying red mud on a large scale. The role of CaO/Al2O3 in the melting point and melt structure of red mud was investigated by molecular dynamics simulations and thermodynamic calculations. Liquid phase line temperatures for different CaO/Al2O3 systems were calculated using the Factsage program. The radial distribution function and the type of oxygen bonding were used to characterize the effect of different CaO/Al2O3 on the structure of the red mud melt. The melting point of MgAl2O4 is lower than that of CaTiO3 due to the fact that the type of oxygen bonding in MgAl2O4 is predominantly bridging oxygen bonds. When the red mud system has a low SiO2 content and CaO/Al2O3 is between 0.3 and 3.9, the melting point temperature increases significantly, which is not conducive to the fibrillation of the red mud melt.
Full article
(This article belongs to the Special Issue Crystallization Process and Simulation Calculation, Second Edition)
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Molecular Dynamics Study of the Deformation Behavior and Strengthening Mechanisms of Cu/Graphene Composites under Nanoindentation
by
Guangan Ren, Cong Zhou, Yongle Hu, Li Wang, Jingzhong Fang, Yejun Li, Yi Wang, Jian Liu, Mingjun Zhang and Yonggang Tong
Crystals 2024, 14(6), 525; https://doi.org/10.3390/cryst14060525 - 31 May 2024
Abstract
The mechanical performance of pure copper can be significantly strengthened by adding graphene without greatly sacrificing its electrical and thermal conductivity. However, it is difficult to observe the deformation behavior of Cu/graphene composites efficiently and optically using experiments due to the extremely small
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The mechanical performance of pure copper can be significantly strengthened by adding graphene without greatly sacrificing its electrical and thermal conductivity. However, it is difficult to observe the deformation behavior of Cu/graphene composites efficiently and optically using experiments due to the extremely small graphene size. Herein, Cu/graphene composites with different graphene positions and layers were built to investigate the effect of these factors on the mechanical performance of the composites and the deformation mechanisms using molecular dynamics simulations. The results showed that the maximum indentation force and hardness of the composites decreased significantly with an increase in the distance from graphene to the indentation surface. Graphene strengthened the mechanical properties of Cu/graphene composites by hindering the slip of dislocations. As the graphene layers increased, the strengthening effect became more pronounced. With more graphene layers, dislocations within the Cu matrix were required to overcome higher stress to be released towards the surface; thus, they had to store enough energy to allow more crystalline surfaces to slip, resulting in more dislocations being generated.
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(This article belongs to the Section Crystalline Metals and Alloys)
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Open AccessReview
A Review of Cu3BiS3 Thin Films: A Sustainable and Cost-Effective Photovoltaic Material
by
Maxwell Santana Libório, José César Augusto de Queiroz, Sivabalan Maniam Sivasankar, Thercio Henrique de Carvalho Costa, António Ferreira da Cunha and Carlos de Oliveira Amorim
Crystals 2024, 14(6), 524; https://doi.org/10.3390/cryst14060524 - 31 May 2024
Abstract
The demand for sustainable and cost-effective materials for photovoltaic technology has led to an increasing interest in Cu3BiS3 thin films as potential absorber layers. This review provides a comprehensive overview of the main physical properties, synthesis methods, and theoretical studies
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The demand for sustainable and cost-effective materials for photovoltaic technology has led to an increasing interest in Cu3BiS3 thin films as potential absorber layers. This review provides a comprehensive overview of the main physical properties, synthesis methods, and theoretical studies of Cu3BiS3 thin films for photovoltaic applications. The high optical absorption coefficient and band gap energy around the optimal 1.4 eV make Cu3BiS3 orthorhombic Wittichenite-phase a promising viable alternative to conventional thin film absorber materials such as CIGS, CZTS, and CdTe. Several synthesis techniques, including sputtering, thermal evaporation, spin coating, chemical bath deposition, and spray deposition, are discussed, highlighting their impact on film quality and photovoltaic performance. Density Functional Theory studies offer insights into the electronic structure and optical properties of Cu3BiS3, aiding in the understanding of its potential for photovoltaic applications. Additionally, theoretical modeling of Cu3BiS3-based photovoltaic cells suggests promising efficiencies, although experimental challenges remain to be addressed. Overall, this review underscores the potential of CBS thin films as sustainable and cost-effective materials for future PV technology while also outlining the ongoing research efforts and remaining challenges in this field.
Full article
(This article belongs to the Special Issue Advanced Research of Electroceramics for Energy Conversion, Storage and Devices)
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Open AccessArticle
Three-Dimensional Singular Stress Fields and Interfacial Crack Path Instability in Bicrystalline Superlattices of Orthorhombic/Tetragonal Symmetries
by
Reaz A. Chaudhuri
Crystals 2024, 14(6), 523; https://doi.org/10.3390/cryst14060523 - 30 May 2024
Abstract
First, a recently developed eigenfunction expansion technique, based in part on the separation of the thickness variable and partly utilizing a modified Frobenius-type series expansion technique in conjunction with the Eshelby–Stroh formalism, is employed to derive three-dimensional singular stress fields in the vicinity
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First, a recently developed eigenfunction expansion technique, based in part on the separation of the thickness variable and partly utilizing a modified Frobenius-type series expansion technique in conjunction with the Eshelby–Stroh formalism, is employed to derive three-dimensional singular stress fields in the vicinity of the front of an interfacial crack weakening an infinite bicrystalline superlattice plate, made of orthorhombic (cubic, hexagonal, and tetragonal serving as special cases) phases of finite thickness and subjected to the far-field extension/bending, in-plane shear/twisting, and anti-plane shear loadings, distributed through the thickness. Crack-face boundary and interface contact conditions as well as those that are prescribed on the top and bottom surfaces of the bicrystalline superlattice plate are exactly satisfied. It also extends a recently developed concept of the lattice crack deflection (LCD) barrier to a superlattice, christened superlattice crack deflection (SCD) energy barrier for studying interfacial crack path instability, which can explain crack deflection from a difficult interface to an easier neighboring cleavage system. Additionally, the relationships of the nature (easy/easy, easy/difficult, or difficult/difficult) interfacial cleavage systems based on the present solutions with the structural chemistry aspects of the component phases (such as orthorhombic, tetragonal, hexagonal, as well as FCC (face-centered cubic) transition metals and perovskites) of the superlattice are also investigated. Finally, results pertaining to the through-thickness variations in mode I/II/III stress intensity factors and energy release rates for symmetric hyperbolic sine-distributed loads and their skew-symmetric counterparts that also satisfy the boundary conditions on the top and bottom surfaces of the bicrystalline superlattice plate under investigation also form an important part of the present investigation.
Full article
(This article belongs to the Section Crystal Engineering)
Open AccessArticle
Molecular Dynamics Analysis of Collison Cascade in Graphite: Insights from Multiple Irradiation Scenarios at Low Temperature
by
Marzoqa M. Alnairi and Mosab Jaser Banisalman
Crystals 2024, 14(6), 522; https://doi.org/10.3390/cryst14060522 - 30 May 2024
Abstract
In our study, we utilize molecular dynamics simulations, specifically through the Reactive Empirical Bond Order, to unravel atomic-scale dynamics in graphite, an essential component in many advanced technologies, under varying irradiation scenarios. We shed light on the behavior of graphite when exposed to
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In our study, we utilize molecular dynamics simulations, specifically through the Reactive Empirical Bond Order, to unravel atomic-scale dynamics in graphite, an essential component in many advanced technologies, under varying irradiation scenarios. We shed light on the behavior of graphite when exposed to Primary Knock-on Atom (PKA) energies of 10, 20, 40, and 80 keV. The findings highlight the radiation vulnerability of graphite, especially when influenced by hydride inclusion. Both pristine graphite and its hydride variant exhibited an increase in Frenkel pairs (FPs) with escalating PKA energies. Notably, carbon PKAs manifested significant FP effects, whereas hydrogen PKAs influenced defect formation through variable diffusivity. In tested radiation scenarios, particularly in Mode C and the R1 region, cascade patterns identified distinct defect forms of diamond-like and elongated-diamond-like shapes, distinct from the typical PKA collision clusters. Furthermore, our cascade findings emphasize the formation of three-coordinated graphite rings, particularly as PKA energies increase. The graphite population statistics reveal a decline in threefold-coordinated atoms and an increase in other types of defects, with 7-carbon atom rings being the most common. Our research highlights the significance of understanding three-coordinated graphite rings, especially as PKA energies rise. Graphite population statistics reveal a decline in threefold-coordinated atoms and a rise in other defects. Notably, 7-carbon atom rings are the most common. From a clustering perspective, self-interstitial atom (SIA) clusters predominated in pristine graphite, while this trend balanced in the hydride variant. Our research highlights the importance of understanding atomic behaviors in graphite under several radiation scenarios. This knowledge is needed for advancing reliable and efficient technological applications, particularly in the field of nuclear technology. Our research underscores the need to understand atomic behaviors in graphite under radiation, paving the way for detailed study on reliable efficient technological applications.
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(This article belongs to the Special Issue Advances in Processing, Simulation and Characterization of Alloys)
Open AccessReview
Two-Dimensional Pentamode Metamaterials: Properties, Manufacturing, and Applications
by
Chuang Zhou, Qi Li, Xiaomei Sun, Zifei Xiao and Haichao Yuan
Crystals 2024, 14(6), 521; https://doi.org/10.3390/cryst14060521 - 30 May 2024
Abstract
Metamaterials are artificial materials with properties depending mainly on their designed structures instead of their materials. Pentamode metamaterials are one type of metamaterial. They have solid structures with fluid-like properties, which can only withstand compressive stresses, not shear stresses. Two-dimensional pentamode metamaterials are
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Metamaterials are artificial materials with properties depending mainly on their designed structures instead of their materials. Pentamode metamaterials are one type of metamaterial. They have solid structures with fluid-like properties, which can only withstand compressive stresses, not shear stresses. Two-dimensional pentamode metamaterials are easier to manufacture than three-dimensional models, so they have received wide attention. In this review, the properties, manufacturing, and applications of two-dimensional pentamode metamaterials will be discussed. Their water-like properties are their most important properties, and their velocities and anisotropy can be designed. They can be processed by wire-cut electrical discharge machining, waterjet cutting, and additive manufacturing techniques. They have a broad application prospect in acoustic fields such as acoustic stealth cloaks, acoustic waveguides, flat acoustic focusing lenses, pentamode acoustic meta-surfaces, etc.
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(This article belongs to the Special Issue Two-Dimensional Materials: Synthesis, Characterization and Device Applications)
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