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Crystals, Volume 10, Issue 12

2020 December - 96 articles

Cover Story: The design of new multicomponent pharmaceutical materials is a novel and interesting approach to address new therapeutic challenges. Herein, the hydrochlorothiazide–caffeine (HCT–CAF) codrug and its methanol solvate have been synthesized by mechanochemical methods and thoroughly characterized in solid state. Interestingly, the two reported crystalline structures show great similarity. Solvent molecules are located in non-continuous voids between pillared structures, which allow infinite interconversion between them. The new HCT–CAF codrug achieved enhanced solubility and the stability properties of HCT after 24 h. The new physicochemical properties are closely related to the massive contribution of the H-bond and π–π stacking interactions within the crystal structure. View this paper
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Articles (96)

  • Article
  • Open Access
8 Citations
3,491 Views
15 Pages

21 December 2020

One of the most frequently utilized liquid crystalline (LC) materials is a rod-like (calamitic) compound 4-cyano-4′-pentylbiphenyl (5-CB). The main objective of this work is to enhance its functionality by introducing a photoresponsive diazenyl...

  • Article
  • Open Access
2 Citations
3,159 Views
8 Pages

Heterogeneous Deformation Behavior of Cu-Ni-Si Alloy by Micro-Size Compression Testing

  • Sari Yanagida,
  • Takashi Nagoshi,
  • Akiyoshi Araki,
  • Tso-Fu Mark Chang,
  • Chun-Yi Chen,
  • Equo Kobayashi,
  • Akira Umise,
  • Hideki Hosoda,
  • Tatsuo Sato and
  • Masato Sone

21 December 2020

The aim of this study is to investigate a characteristic deformation behavior of a precipitation strengthening-type Cu-Ni-Si alloy (Cu-2.4Ni-0.51Si-9.3Zn-0.15Sn-0.13Mg) by microcompression specimens. Three micropillars with a square cross-section of...

  • Review
  • Open Access
102 Citations
15,034 Views
36 Pages

Heteroepitaxial Growth of III-V Semiconductors on Silicon

  • Jae-Seong Park,
  • Mingchu Tang,
  • Siming Chen and
  • Huiyun Liu

21 December 2020

Monolithic integration of III-V semiconductor devices on Silicon (Si) has long been of great interest in photonic integrated circuits (PICs), as well as traditional integrated circuits (ICs), since it provides enormous potential benefits, including v...

  • Article
  • Open Access
1 Citations
2,924 Views
12 Pages

21 December 2020

We investigate the high-purity entangled photon pair generation in a recently developed borate crystal, Ba3Mg3(BO3)3F3. The technique is based on the spontaneous parametric down-conversion under the extended phase matching (EPM), where the phase matc...

  • Article
  • Open Access
12 Citations
4,109 Views
15 Pages

19 December 2020

Alongside efficiency, long-term stability of dye-sensitized solar cells (DSSCs) is a key factor regarding their commercialization. One suitable and cost-effective method to increase the long-term stability is to prevent leakage and evaporation of the...

  • Article
  • Open Access
10 Citations
4,196 Views
12 Pages

The Study on Structural and Photoelectric Properties of Zincblende InGaN via First Principles Calculation

  • Juan Song,
  • Zijiang Luo,
  • Xuefei Liu,
  • Ershi Li,
  • Chong Jiang,
  • Zechen Huang,
  • Jiawei Li,
  • Xiang Guo,
  • Zhao Ding and
  • Jihong Wang

19 December 2020

In this paper, the structure and photoelectric characteristics of zincblende InxGa1−xN alloys are systematically calculated and analyzed based on the density functional theory, including the lattice constant, band structure, distribution of ele...

  • Article
  • Open Access
7 Citations
3,251 Views
10 Pages

19 December 2020

The specified domain patterns were written by AFM-tip voltages in LiNbO3 films composing LNOI (LiNbO3-on-insulator). The domain wall conductivity (DWC) was estimated in the written patterns. This estimate was based on the effects of load resistors RL...

  • Review
  • Open Access
84 Citations
24,276 Views
16 Pages

18 December 2020

During the 20th century, metal alloys have assumed an important role as restorative materials. Among existing examples, cobalt–chromium (Co–Cr) alloys increasingly began to be used in medicine and especially in dentistry. Their success is...

  • Article
  • Open Access
8 Citations
3,564 Views
13 Pages

Properties of Barium Cerate Thin Films Formed Using E-Beam Deposition

  • Monica Susana Campos Covarrubias,
  • Mantas Sriubas,
  • Kristina Bockute,
  • Piotr Winiarz,
  • Tadeusz Miruszewski,
  • Wojciech Skubida,
  • Daniel Jaworski,
  • Michał Bartmański,
  • Marek Szkodo and
  • Giedrius Laukaitis
  • + 1 author

18 December 2020

This article focuses on the properties of the BaCeO3 thin films formed by electron-beam vapor deposition and investigates the formation of barium cerates on supports with different thermal expansion coefficients (Stainless Steel, Invar, Glass Sealing...

  • Review
  • Open Access
21 Citations
8,322 Views
28 Pages

18 December 2020

GaN-based high-electron mobility transistors (HEMTs) have brought unprecedented performance in terms of power, frequency, and efficiency. Application of metal-insulator-semiconductor (MIS) gate structure has enabled further development of these devic...

  • Article
  • Open Access
17 Citations
6,566 Views
17 Pages

Mueller Matrix Polarimetric Imaging Analysis of Optical Components for the Generation of Cylindrical Vector Beams

  • Guadalupe López-Morales,
  • María del Mar Sánchez-López,
  • Ángel Lizana,
  • Ignacio Moreno and
  • Juan Campos

18 December 2020

In this work, we performed a Mueller matrix imaging analysis of two commercial optical components usually employed to generate and manipulate vector beams—a radial polarizer and a liquid-crystal q-plate. These two elements generate vector beams by di...

  • Article
  • Open Access
12 Citations
5,683 Views
12 Pages

Study of Texture Analysis on Asymmetric Cryorolled and Annealed CoCrNi Medium Entropy Alloy

  • Yuze Wu,
  • Juan Liu,
  • Laxman Bhatta,
  • Charlie Kong and
  • Hailiang Yu

18 December 2020

CoCrNi equiatomic medium entropy alloy sheets were prepared by asymmetric rolling, cryorolling, and asymmetric cryorolling. The asymmetric cryorolled samples exhibited a noteworthy ultra-fine-grain heterogeneous lamella structure. The microstructure...

  • Article
  • Open Access
3 Citations
3,115 Views
7 Pages

18 December 2020

The α′ martensite of Ti-15mass%Nb alloy exhibits high internal friction with high damping properties. However, its structure is smoother than the α + β structure. Therefore, a hardened surface layer is required for abrasion res...

  • Article
  • Open Access
11 Citations
3,434 Views
11 Pages

Designing (Ultra)Fine-Grained High-Entropy Alloys by Spark Plasma Sintering and Equal-Channel Angular Pressing

  • Lisa-Marie Rymer,
  • Thomas Lindner,
  • Philipp Frint,
  • Martin Löbel and
  • Thomas Lampke

18 December 2020

Single-phase, face-centered cubic (FCC) high-entropy alloys (HEA) are promising materials for future applications. In order to improve the mechanical properties, especially the tensile strength of these materials, this study focuses on the combinatio...

  • Article
  • Open Access
11 Citations
5,123 Views
14 Pages

Discrimination of Aluminum from Silicon by Electron Crystallography with the JUNGFRAU Detector

  • Erik Fröjdh,
  • Julian T. C. Wennmacher,
  • Przemyslaw Rzepka,
  • Aldo Mozzanica,
  • Sophie Redford,
  • Bernd Schmitt,
  • Jeroen A. van Bokhoven and
  • Tim Gruene

17 December 2020

The crystal structure of a chemical compound serves several purposes: its coordinates represent three-dimensional information about the connectivity between the atoms; it is the only technique that determines the absolute configuration of chiral mole...

  • Article
  • Open Access
17 Citations
4,534 Views
22 Pages

5-Iodo-1-Arylpyrazoles as Potential Benchmarks for Investigating the Tuning of the Halogen Bonding

  • Denisa Dumitrescu,
  • Sergiu Shova,
  • Isabela C. Man,
  • Mino R. Caira,
  • Marcel Mirel Popa and
  • Florea Dumitrascu

17 December 2020

5-Iodo-1-arylpyrazoles are interesting templates for investigating the halogen bond propensity in small molecules other than the already well-known halogenated molecules such as tetrafluorodiiodobenzene. Herein, we present six compounds with differen...

  • Article
  • Open Access
3,728 Views
14 Pages

Detector Tilt Considerations in Bragg Coherent Diffraction Imaging: A Simulation Study

  • Siddharth Maddali,
  • Marc Allain,
  • Peng Li,
  • Virginie Chamard and
  • Stephan O. Hruszkewycz

17 December 2020

This paper addresses the three-dimensional signal distortion and image reconstruction issues in X-ray Bragg coherent diffraction imaging (BCDI) in the event of a general non-orthogonal orientation of the area detector with respect to the diffracted b...

  • Communication
  • Open Access
4 Citations
3,938 Views
8 Pages

17 December 2020

The effects of a weak magnetic field on chemical reactions are still not well understood. In our research, we used a sparking discharge process to ionize and atomize different metal wires in ambient air under usual atmospheric conditions, with and wi...

  • Article
  • Open Access
23 Citations
4,205 Views
15 Pages

Influence of Trapped Gas on Pore Healing under Hot Isostatic Pressing in Nickel-Base Superalloys

  • Mahesh R. G. Prasad,
  • Siwen Gao,
  • Napat Vajragupta and
  • Alexander Hartmaier

17 December 2020

Under the typical hot isostatic pressing (HIP) processing conditions, plastic deformation by dislocation slip is considered the primary mechanism for pore shrinkage, according to experimental observations and deformation mechanism maps. In the presen...

  • Article
  • Open Access
1 Citations
3,269 Views
22 Pages

Restoration Mechanisms at Moderate Temperatures for As-Cast ZK40 Magnesium Alloys Modified with Individual Ca and Gd Additions

  • Ricardo Henrique Buzolin,
  • Leandro Henrique Moreno Guimaraes,
  • Julián Arnaldo Ávila Díaz,
  • Erenilton Pereira da Silva,
  • Domonkos Tolnai,
  • Chamini L. Mendis,
  • Norbert Hort and
  • Haroldo Cavalcanti Pinto

16 December 2020

The deformation behaviour of as-cast ZK40 alloys modified with individual additions of Ca and Gd is investigated at 250 °C and 300 °C. Compression tests were carried out at 0.0001 s−1 and 0.001 s−1 using a modified Gleeble system...

  • Article
  • Open Access
10 Citations
3,879 Views
13 Pages

Femtosecond Laser-Induced Self-Assembly of Ce3+-Doped YAG Nanocrystals

  • Yasuhiko Shimotsuma,
  • Kotaro Tomura,
  • Tatsuya Okuno,
  • Masahiro Shimizu and
  • Kiyotaka Miura

16 December 2020

Direct three-dimensional laser writing of crystallization inside glass has been intensely studied as an attractive technique for fabricating photonic devices. In particular, polarization-dependent periodic nanostructures composed of the partial cryst...

  • Article
  • Open Access
6 Citations
4,363 Views
12 Pages

Shock Damage Analysis in Serial Femtosecond Crystallography Data Collected at MHz X-ray Free-Electron Lasers

  • Alexander Gorel,
  • Marie Luise Grünbein,
  • Richard Bean,
  • Johan Bielecki,
  • Mario Hilpert,
  • Michele Cascella,
  • Jacques-Philippe Colletier,
  • Hans Fangohr,
  • Lutz Foucar and
  • Ilme Schlichting
  • + 14 authors

16 December 2020

Serial femtosecond crystallography (SFX) data were recorded at the European X-ray free-electron laser facility (EuXFEL) with protein microcrystals delivered via a microscopic liquid jet. An XFEL beam striking such a jet may launch supersonic shock wa...

  • Article
  • Open Access
4 Citations
4,650 Views
13 Pages

Kilohertz Macromolecular Crystallography Using an EIGER Detector at Low X-ray Fluxes

  • Krishna P. Khakurel,
  • Shirly Espinoza,
  • Martin Savko,
  • Vitaly Polovinkin,
  • Jan Dohnalek,
  • William Shepard,
  • Angelina Angelova,
  • Janos Hajdu,
  • Jakob Andreasson and
  • Borislav Angelov

16 December 2020

Time-resolved in-house macromolecular crystallography is primarily limited by the capabilities of the in-house X-ray sources. These sources can only provide a time-averaged structure of the macromolecules. A significant effort has been made in the de...

  • Article
  • Open Access
17 Citations
5,110 Views
14 Pages

The Impact of Interfacial Charge Trapping on the Reproducibility of Measurements of Silicon Carbide MOSFET Device Parameters

  • Maximilian W. Feil,
  • Andreas Huerner,
  • Katja Puschkarsky,
  • Christian Schleich,
  • Thomas Aichinger,
  • Wolfgang Gustin,
  • Hans Reisinger and
  • Tibor Grasser

16 December 2020

Silicon carbide is an emerging material in the field of wide band gap semiconductor devices. Due to its high critical breakdown field and high thermal conductance, silicon carbide MOSFET devices are predestined for high-power applications. The concen...

  • Article
  • Open Access
8 Citations
3,314 Views
11 Pages

15 December 2020

The duplex stainless steel 2205, designated DSS2205 and having a duplex structure comprising ferrite and austenite phases, was processed by high-pressure torsion (HPT) and the microstructural and hardness evolutions were investigated after various HP...

  • Article
  • Open Access
19 Citations
3,322 Views
10 Pages

15 December 2020

Herein, we investigated the synergistic effect of multi-walled carbon nanotube (MWCNT) and carbon fiber (CF) hybrid fillers on electrical and mechanical characteristics of alkali-activated slag (AAS) composites. Many studies on AAS composites have be...

  • Article
  • Open Access
7 Citations
2,855 Views
17 Pages

Synthesis by Hydrothermal Treatment of ZnO-Based Varistors Doped with Rare Earth Oxides and Their Characterization by Impedance Spectroscopy

  • J. Porcayo-Calderon,
  • J.J. Ramos-Hernandez,
  • C.D. Arrieta-Gonzalez,
  • J.G. Chacon-Nava,
  • J.G. Gonzalez-Rodriguez,
  • E. Porcayo-Palafox,
  • M. Sanchez-Carrillo,
  • J.P. Flores-De los Rios and
  • L. Martinez-Gomez

12 December 2020

ZnO-based ceramic varistors have shown excellent electrical and dielectric properties due to their characteristics microstructures represented by the arrangement of their grains and grain boundaries that allow the absorption and flow of energy when s...

  • Article
  • Open Access
2 Citations
3,090 Views
10 Pages

12 December 2020

Flavin-dependent halogenases chlorinate or brominate their substrates in an environmentally friendly manner, only requiring the cofactor reduced flavin adenine dinucleotide (FADH2), oxygen, and halide salts. The tryptophan 6-halogenase Thal exhibits...

  • Article
  • Open Access
2 Citations
4,019 Views
11 Pages

Crystal Structure and Spectroscopic Analysis of the Compatible Solute Nγ-Acetyl-L-2,4-Diaminobutyric Acid

  • Lea Martin,
  • Wilhelm Klein,
  • Sebastian P. Schwaminger,
  • Thomas F. Fässler and
  • Sonja Berensmeier

12 December 2020

Compatible solutes are low molecular weight, highly water-soluble and neutrally net-charged molecules with various protective functionalities that accumulate and are produced in microorganisms. Their multi-purpose functionalities, also adaptable in v...

  • Communication
  • Open Access
3 Citations
2,624 Views
10 Pages

12 December 2020

Novel multi-component composites composed of the biodegradable polymer poly(ethylene adipate) (PEA), the water-soluble polymer poly(ethylene oxide) (PEO), poly(vinyl acetate) (PVAc), and a supramolecular-like inclusion complex (IC) made by α-cy...

  • Editorial
  • Open Access
3 Citations
2,080 Views
3 Pages

11 December 2020

The modern development of the nuclear industry, nuclear energy, and aerospace technology is in dire need of the development of a new generation of electronics capable of operating at elevated levels of radiation and high temperatures and in chemicall...

  • Feature Paper
  • Article
  • Open Access
7 Citations
3,223 Views
11 Pages

11 December 2020

Using large-scale atomistic simulations, dislocation mechanics in the presence of linear complexions are investigated in an Fe-Ni alloy, where the complexions appear as nanoparticle arrays along edge dislocation lines. When mechanical shear stress is...

  • Article
  • Open Access
1 Citations
2,853 Views
10 Pages

First-Principles Study of Structure and Magnetism in Copper(II)-Containing Hybrid Perovskites

  • João N. Gonçalves,
  • Anthony E. Phillips,
  • Wei Li and
  • Alessandro Stroppa

11 December 2020

We report a first-principles study of hybrid organic–inorganic perovskites with formula [A]Cu(H2POO)3 (A = triazolium (Trz) and guanidinium (Gua), and H2POO = hypophosphite), and [HIm]Cu(HCO2)3 (HIm = imidazolium cation, HCO2 = fo...

  • Article
  • Open Access
14 Citations
3,209 Views
14 Pages

Cobalt(II) Complexes Based on Benzylmalonate Anions Exhibiting Field-Induced Single-Ion Magnet Slow Relaxation Behavior

  • Ekaterina Zorina-Tikhonova,
  • Anna Matyukhina,
  • Ivan Skabitskiy,
  • Maksim Shmelev,
  • Denis Korchagin,
  • Konstantin Babeshkin,
  • Nikolay Efimov,
  • Mikhail Kiskin and
  • Igor Eremenko

11 December 2020

The reaction of (NBu4)2Bzmal (where Bzmal2− is benzylmalonate dianion) with Co(OAc)2∙4H2O gives the [Co(Bzmal)(EtOH)(H2O)]n 2D-polymer (1). The addition of 2,2′-bipyridine (bpy) to the starting system results in the [Co(Bzmal)(bpy)2]·H2O·EtOH molecul...

  • Article
  • Open Access
6 Citations
2,870 Views
15 Pages

Cemp1-p3 Peptide Promotes the Transformation of Octacalcium Phosphate into Hydroxyapatite Crystals

  • Maricela Santana,
  • Gonzalo Montoya,
  • Raúl Herrera,
  • Lía Hoz,
  • Enrique Romo,
  • Claudia Zamora,
  • Ana Wintergerst and
  • Higinio Arzate

11 December 2020

Dental cementum contains unique molecules that regulate the mineralization process in vitro and in vivo, such as cementum protein 1 (CEMP1). This protein possesses amino acid sequence motifs like the human recombinant CEMP1 with biological activity....

  • Article
  • Open Access
19 Citations
2,765 Views
16 Pages

11 December 2020

This paper first employs and develops an exact wave-based vibration analysis approach to investigate a finite Timoshenko beam carrying periodic two-degree-of-freedom (2-DOF) uncoupled force-moment type resonators. In the approach, vibrations are desc...

  • Article
  • Open Access
2 Citations
2,821 Views
14 Pages

“Free of Base” Sulfa-Michael Addition for Novel o-Carboranyl-DL-Cysteine Synthesis

  • Julia Laskova,
  • Irina Kosenko,
  • Ivan Ananyev,
  • Marina Stogniy,
  • Igor Sivaev and
  • Vladimir Bregadze

11 December 2020

The sulfa-Michael addition reaction was applied for the two-step synthesis of o-carboranyl cysteine 1-HOOCCH(NH2)CH2S-1,2-C2B10H11 from the trimethylammonium salt of 1-mercapto-o-carborane and methyl 2-acetamidoacrylate. To avoid the decapitation of...

  • Article
  • Open Access
4 Citations
4,612 Views
11 Pages

The Synthesis and Characterization of Sol-Gel-Derived SrTiO3-BiMnO3 Solid Solutions

  • Dovydas Karoblis,
  • Ramunas Diliautas,
  • Eva Raudonyte-Svirbutaviciene,
  • Kestutis Mazeika,
  • Dalis Baltrunas,
  • Aldona Beganskiene,
  • Aleksej Zarkov and
  • Aivaras Kareiva

10 December 2020

In this study, the aqueous sol-gel method was employed for the synthesis of (1−x)SrTiO3-xBiMnO3 solid solutions. Powder X-ray diffraction analysis confirmed the formation of single-phase perovskites with a cubic structure up to x = 0.3. A furth...

  • Article
  • Open Access
19 Citations
4,481 Views
9 Pages

Sildenafil–Resorcinol Cocrystal: XRPD Structure and DFT Calculations

  • Rafael Barbas,
  • Vineet Kumar,
  • Oriol Vallcorba,
  • Rafel Prohens and
  • Antonio Frontera

10 December 2020

Herein, the X-ray powder diffraction (XRPD) crystal structure of a new Sildenafil cocrystal is reported, where resorcinol has been used as the coformer. The crystal structure has been solved by means of direct space methods used in combination with d...

  • Article
  • Open Access
35 Citations
4,181 Views
15 Pages

10 December 2020

The isothermal second-order elastic stiffness tensor and isotropic moduli of β-1,3,5,7- tetranitro-1,3,5,7-tetrazoctane (β-HMX) were calculated, using the P21/n space group convention, from molecular dynamics for hydrostatic pressures rangi...

  • Article
  • Open Access
7 Citations
3,332 Views
10 Pages

10 December 2020

In this study, zinc oxide nanorods (ZnO NRs) were produced using a chemical solution method, which was applied to the surfaces of amorphous silicon (a-Si:H) thin-film photovoltaic cells as an anti-reflective layer (ARL). ZnO NRs of different lengths...

  • Article
  • Open Access
5 Citations
3,740 Views
14 Pages

9 December 2020

Six novel uranyl nitrate compounds K3[(UO2)(NO3)Cl3](NO3) (1, 2), α-Cs2[(UO2)(NO3)Cl3] (3), [(UO2)(NO3)2(H2O)2][(CH3NH3)2(NO3)2] (4), Cs2[(UO2)(NO3)4] (5), and [(UO2)2(OH)2(NO3)2(H2O)3](H2O) (6) have been prepared from aqueous solutions. Their...

  • Article
  • Open Access
11 Citations
3,635 Views
9 Pages

A Combinatory Package for Diamond Anvil Cell Experiments

  • Yating Jia,
  • Xin He,
  • Shaomin Feng,
  • Sijia Zhang,
  • Changling Zhang,
  • Chongwen Ren,
  • Xiancheng Wang and
  • Changqing Jin

8 December 2020

In this work, we introduce the Architecture Tech for High-Pressure Experiments Net Assembly (ATHENA) package based on diamond anvil cells, combining both the deposition of specimens as well as the detection of probes on anvils layer by layer. The spe...

  • Feature Paper
  • Review
  • Open Access
7 Citations
3,188 Views
35 Pages

8 December 2020

This review summarizes the structural characteristics and magnetic properties of trinuclear complexes containing the NiII-LnIII-NiII moiety and also oligonuclear complexes and coordination polymers containing the same trinuclear moiety. The ligands u...

  • Article
  • Open Access
2 Citations
3,967 Views
17 Pages

Anatomy of Magnetic Anisotropy and Voltage-Controlled Magnetic Anisotropy in Metal Oxide Heterostructure from First Principles

  • Indra Pardede,
  • Daiki Yoshikawa,
  • Tomosato Kanagawa,
  • Nurul Ikhsan,
  • Masao Obata and
  • Tatsuki Oda

8 December 2020

Voltage control of magnetic anisotropy (VCMA) is one of the promising approaches for magnetoelectric control of magnetic tunnel junction (MTJ). Here, we systematically calculated the magnetic anisotropy (MA) and the VCMA energies in the well-known MT...

  • Article
  • Open Access
3 Citations
3,753 Views
26 Pages

8 December 2020

Three novel organic conductors (TMTSF)8(I3)5, (TMTSF)5(I3)2, and (TMTSF)4(I3)4·THF (THF = tetrahydrofuran) were synthesized and their crystal structures were characterized by X-ray diffraction analyses, where TMTSF denotes tetramethyltetrasele...

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Crystals - ISSN 2073-4352