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Crystals, Volume 10, Issue 1

2020 January - 53 articles

Cover Story: Stress–strain calculations are presented for nanoindentations made in two otherwise disparate crystals, (1) an ammonium perchlorate (AP), NH4ClO4, {210} crystal surface and (2) an α-iron (111) crystal surface, in addition to a simulated test on a (100) surface. For AP, the calculated elastic–plastic stress–strain curve shown yields an exceptionally enhanced plastic strain hardening that is attributed to the formation of dislocation reaction obstacles hindering further dislocation movement and eventually producing {001} cleavage cracking. In α-iron, the reaction of (a/2)<111> dislocations to form a[010] Burgers vector dislocation obstacles at designated {110} slip system intersections accounts for higher strain hardening but does not quite reach the fracture stress predicted for {010} cleavage. View this paper
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Articles (53)

  • Article
  • Open Access
2 Citations
3,105 Views
9 Pages

Creep of Heusler-Type Alloy Fe-25Al-25Co

  • Ferdinand Dobeš,
  • Petr Dymáček and
  • Martin Friák

20 January 2020

Creep of an alloy based on the intermetallic compound Fe2AlCo was studied by compressive creep tests in the temperature range from 873 to 1073 K. The stress exponent n and the activation energy of creep Q were determined using the multivariable regre...

  • Article
  • Open Access
5 Citations
5,074 Views
14 Pages

Crystal Structural Analysis of DL-Mandelate Salt of Carvedilol and Its Correlation with Physicochemical Properties

  • Nanami Hata,
  • Takayuki Furuishi,
  • Majid I. Tamboli,
  • Momiji Ishizaki,
  • Daiki Umeda,
  • Kaori Fukuzawa and
  • Etsuo Yonemochi

20 January 2020

A 1:1 salt of carvedilol (CVD), an anti-hypertensive drug, with DL-mandelic acid (DL-MA) was crystallized from ethanol and the structure was characterized by X-ray single-crystal diffraction, revealing salt formation by transfer of an acidic proton f...

  • Article
  • Open Access
2 Citations
3,803 Views
9 Pages

Skull Melting Growth and Characterization of (ZrO2)0.89(Sc2O3)0.1(CeO2)0.01 Crystals

  • Dmitrii Agarkov,
  • Mikhail Borik,
  • Galina Eliseeva,
  • Alexey Kulebyakin,
  • Elena Lomonova,
  • Filipp Milovich,
  • Valentina Myzina,
  • Yuriy Parkhomenko,
  • Elena Skryleva and
  • Nataliya Tabachkova

19 January 2020

(ZrO2)0.89(Sc2O3)0.1(CeO2)0.01 crystals have been grown by directional melt crystallization in a cold crucible. The chemical and phase compositions of the crystals have been characterized using energy dispersion X-ray spectroscopy (EDX), Raman scatte...

  • Article
  • Open Access
6 Citations
4,524 Views
16 Pages

Iron-Doped Lithium Tantalate Thin Films Deposited by Magnetron Sputtering: A Study of the Iron Role in the Structure and the Derived Magnetic Properties

  • Sergio David Villalobos Mendoza,
  • José Trinidad Holguín Momaca,
  • José Trinidad Elizalde Galindo,
  • Diana María Carrillo Flores,
  • Sion Federico Olive Méndez and
  • José Rurik Farías Mancilla

19 January 2020

Fe-doped LiTaO3 thin films with a low and high Fe concentration (labeled as LTO:Fe-LC and LTO:Fe-HC, respectively) were deposited by magnetron sputtering from two home-made targets. The dopant directly influenced the crystalline structure of the LiTa...

  • Article
  • Open Access
14 Citations
3,514 Views
9 Pages

19 January 2020

A detailed study of the effect of temperature and pressure on heat capacity, entropy and hysteresis phenomena near the ferroelectric phase transition in ammonium sulfate (AS) was performed. An analysis of experimental results within the framework of...

  • Article
  • Open Access
14 Citations
6,289 Views
13 Pages

In Situ TEM Crystallization of Amorphous Iron Particles

  • Andrea Falqui,
  • Danilo Loche and
  • Alberto Casu

17 January 2020

Even though sub-micron and nano-sized iron particles generally display single or polycrystalline structures, a growing interest has also been dedicated to the class of amorphous ones, whose absence of a crystal structure is capable of modifying their...

  • Article
  • Open Access
14 Citations
7,842 Views
10 Pages

Co-Crystal Structures of Furosemide:Urea and Carbamazepine:Indomethacin Determined from Powder X-Ray Diffraction Data

  • Okba Al Rahal,
  • Mridul Majumder,
  • Mark J. Spillman,
  • Jacco van de Streek and
  • Kenneth Shankland

17 January 2020

Co-crystallization is a promising approach to improving both the solubility and the dissolution rate of active pharmaceutical ingredients. Crystal structure determination from powder diffraction data plays an important role in determining co-crystal...

  • Article
  • Open Access
2 Citations
3,165 Views
19 Pages

Interplay between Convective and Viscoelastic Forces Controls the Morphology of In Vitro Paclitaxel-Stabilized Microtubules

  • Eftihia Barnes,
  • Xin Guan,
  • Erik M. Alberts,
  • Travis L. Thornell,
  • Christopher M. Warner and
  • Kevin R. Pilkiewicz

17 January 2020

Microtubules (MTs) are self-assembling, high-aspect-ratio tubular nanostructures formed from the polymerization of tubulin protein. MTs are capable of globally assembling into optically birefringent morphologies, but there is disagreement on the mech...

  • Article
  • Open Access
14 Citations
3,791 Views
12 Pages

Hardening and Creep of Ion Irradiated CLAM Steel by Nanoindentation

  • Ying Liu,
  • Wenbin Liu,
  • Long Yu,
  • Lirong Chen,
  • Haonan Sui and
  • Huiling Duan

17 January 2020

Ion irradiation, combined with nanoindentation, has long been recognized as an effective way to study effects of irradiation on the mechanical properties of metallic materials. In this research, hardening and creep of ion irradiated Chinese low activ...

  • Article
  • Open Access
2 Citations
3,362 Views
7 Pages

17 January 2020

Theoretical model is suggested, which describes of a new micromechanism of crossover from deformation twinning to lattice dislocation slip in metal–graphene nanocomposite with a bimodal structure. In the framework of the model, the lattice dislocatio...

  • Article
  • Open Access
3 Citations
10,693 Views
4 Pages

Stability-Ranking of Crystalline Ice Polymorphs Using Density-Functional Theory

  • Pralok K. Samanta,
  • Christian J. Burnham and
  • Niall J. English

16 January 2020

In this work, we consider low-enthalpy polymorphs of ice, predicted previously using a modified basin-hopping algorithm for crystal-structure prediction with the TIP4P empirical potential at three pressures (0, 4 and 8 kbar). We compare and (re)-rank...

  • Article
  • Open Access
17 Citations
5,602 Views
15 Pages

Stability and Phase Transitions of Nontoxic γ-Cyclodextrin-K+ Metal-Organic Framework in Various Solvents

  • Kristīne Krūkle-Bērziņa,
  • Sergey Belyakov,
  • Anatoly Mishnev and
  • Kirill Shubin

15 January 2020

Cyclodextrin (CD) has been used to prepare biocompatible and nontoxic metal-organic frameworks (MOFs) suitable for biomedical applications as drug carriers. In this study, γ-CD/K-based MOF (γ-CD-MOF-1-α) was synthesized and its stab...

  • Review
  • Open Access
43 Citations
16,086 Views
49 Pages

Raman Scattering: From Structural Biology to Medical Applications

  • Alexey V. Vlasov,
  • Nina L. Maliar,
  • Sergey V. Bazhenov,
  • Evelina I. Nikelshparg,
  • Nadezda A. Brazhe,
  • Anastasiia D. Vlasova,
  • Stepan D. Osipov,
  • Vsevolod V. Sudarev,
  • Yury L. Ryzhykau and
  • Valentin I. Gordeliy
  • + 9 authors

15 January 2020

This is a review of relevant Raman spectroscopy (RS) techniques and their use in structural biology, biophysics, cells, and tissues imaging towards development of various medical diagnostic tools, drug design, and other medical applications. Classica...

  • Article
  • Open Access
11 Citations
4,658 Views
9 Pages

15 January 2020

Composite materials that contain metal-organic frameworks (MOFs) as a filler and a polymer matrix have attracted attention because they present a combination of high porosity and structural integrity. Phase compatibilities of the MOF and polymer play...

  • Article
  • Open Access
8 Citations
5,137 Views
11 Pages

Morpholino-Substituted BODIPY Species: Synthesis, Structure and Electrochemical Studies

  • Hawazen Hassanain,
  • E. Stephen Davies,
  • William Lewis,
  • Deborah L. Kays and
  • Neil R. Champness

14 January 2020

Functionalization of 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene (BODIPY) chromophores at the 2,6-positions with iodo substituents and morpholino-substituted α-methyl groups affords molecules with strong absorbance in the visible spectrum. The e...

  • Article
  • Open Access
4 Citations
3,547 Views
7 Pages

Incorporation of Cd-Doping in SnO2

  • J. Schell,
  • T. T. Dang and
  • A. W. Carbonari

13 January 2020

Tuning the electrical properties of materials by controlling their doping content has been utilized for decades in semiconducting oxides. Here, an atomistic view is successfully employed to obtain local information on the charge distribution and poin...

  • Article
  • Open Access
3 Citations
2,931 Views
10 Pages

On the Nitrogen Doping in Erbium and Nitrogen Codoped Magnesium Zinc Oxide Diode by Spray Pyrolysis

  • Chun-An Chen,
  • Yu-Ting Hsu,
  • Wen-How Lan,
  • Kai-Feng Huang,
  • Kuo-Jen Chang,
  • Mu-Chun Wang and
  • Chien-Jung Huang

12 January 2020

Diodes with an erbium and nitrogen codoped magnesium zinc oxide (MgZnO:Er,N) active layer were fabricated by spray pyrolysis on Si substrate with aqueous solutions including magnesium nitrate, zinc acetate, erbium acetate, ammonium acetate, and indiu...

  • Article
  • Open Access
4 Citations
3,265 Views
13 Pages

10 January 2020

Slag beads with different crystal content could be obtained through the gas quenching blast furnace slag (BFS) process. In order to increase the additional value of the slag beads as much as possible, it was necessary to restrain the crystallization...

  • Article
  • Open Access
1 Citations
2,733 Views
7 Pages

The Electric and Dielectric Properties of SrF2:Tb3+ Nanocrystals Revealed by AC Impedance Spectroscopy

  • Xiaoyan Cui,
  • Tingjing Hu,
  • Huangyu Wu,
  • Junkai Zhang,
  • Lihua Yang,
  • Xin Zhong,
  • Xiaoxin Wu,
  • Jingshu Wang,
  • Xuefei Li and
  • Chunxiao Gao
  • + 1 author

10 January 2020

The electric and dielectric properties of SrF2:Tb3+ nanocrystals were studied by AC impedance spectroscopy. The grain and grain boundary resistances and the complex permittivity with different Tb-doped concentrations were obtained. As the Tb-doping c...

  • Communication
  • Open Access
2,659 Views
7 Pages

10 January 2020

Pressurizing Xe or Kr noble gas into the protein crystal for de novo phasing has been one method of choice when the introduction of other heavy-atom compounds fails. One reason is because, unlike other heavy-atom compounds, their immobilized sites ar...

  • Article
  • Open Access
10 Citations
3,706 Views
12 Pages

Inhomogeneity and Segregation Effect in the Surface Layer of Fe-Doped SrTiO3 Single Crystals

  • Marcin Wojtyniak,
  • Katarzyna Balin,
  • Jacek Szade and
  • Krzysztof Szot

10 January 2020

The effect of Fe doping on SrTiO3 single crystals was investigated in terms of crystal and electronic structure over a wide temperature range in both oxidizing and reducing conditions. The electrical properties were thoroughly studied with a special...

  • Article
  • Open Access
12 Citations
5,452 Views
11 Pages

Determination of the Mechanical Properties of PIN–PMN–PT Bulk Single Crystals by Nanoindentation

  • Weiguang Zhang,
  • Jijun Li,
  • Yongming Xing,
  • Fengchao Lang,
  • Chunwang Zhao,
  • Xiaohu Hou,
  • Shiting Yang and
  • Guisheng Xu

8 January 2020

The present study aimed to experimentally evaluate the mechanical properties of Pb(In1/2Nb1/2)O3–Pb(Mg1/3Nb2/3)O3–PbTiO3 (PIN–PMN–PT) bulk single crystals with different crystallographic directions using the nanoindentation te...

  • Article
  • Open Access
3 Citations
3,542 Views
9 Pages

8 January 2020

In this work, chemical vapor infiltration (CVI) was combined with reactive melt infiltration (RMI) using Ti–6Al–4V titanium alloy powder to prepare Cf/C–TiC composites. The microstructure and composition of Cf/C–TiC composites...

  • Article
  • Open Access
5 Citations
3,749 Views
7 Pages

7 January 2020

The properties of the Kondo insulator in a strong magnetic field are one of the most intriguing subjects in condensed matter physics. The Kondo insulating state is expected to be suppressed by magnetic fields, which results in the dramatic change in...

  • Review
  • Open Access
31 Citations
20,015 Views
15 Pages

7 January 2020

X-ray powder diffraction is an ideal technique for the quantitative analysis of a multiphase sample. The intensities of diffraction lines of a phase in a multiphase sample are proportional to the phase fraction and the quantitative analysis can be ob...

  • Article
  • Open Access
10 Citations
4,259 Views
15 Pages

6 January 2020

Improving the thermal insulation properties of cement-based materials is the key to reducing energy loss and consumption in buildings. Lightweight cement-based composites can be used efficiently for this purpose, as a structural material with load be...

  • Article
  • Open Access
28 Citations
5,631 Views
15 Pages

6 January 2020

The organic acid crystal modifiers play an important role in the control of the crystal habit of α-hemihydrate gypsum (α-CaSO4·0.5H2O) from phosphogypsum, but the molecular structure characteristics of crystal modifiers have not be...

  • Article
  • Open Access
6 Citations
5,736 Views
6 Pages

Low Gate Lag Normally-Off p-GaN/AlGaN/GaN High Electron Mobility Transistor with Zirconium Gate Metal

  • Chia-Hao Liu,
  • Hsien-Chin Chiu,
  • Chong-Rong Huang,
  • Kuo-Jen Chang,
  • Chih-Tien Chen and
  • Kuang-Po Hsueh

6 January 2020

The impact of gate metal on the leakage current and breakdown voltage of normally-off p-GaN gate high-electron-mobility-transistor (HEMT) with nickel (Ni) and zirconium (Zr) metals were studied and investigated. In this study, a Zr metal as a gate co...

  • Article
  • Open Access
2 Citations
3,370 Views
8 Pages

Pb(Er1/2Nb1/2)O3–Pb(Zn1/3Nb2/3)O3–PbTiO3 Single Crystals with High Curie Temperature

  • Yifei Chen,
  • Zengzhe Xi,
  • Feifei Guo,
  • Pinyang Fang,
  • Xiaojuan Li,
  • Wei Long,
  • Aiguo He and
  • Qianlong Zhu

5 January 2020

In this work, 0.15Pb(Er1/2Nb1/2)O3–0.63Pb(Zn1/3Nb2/3)O3–0.22PbTiO3 (15PEN–63PZN–22PT) single crystals with a pure perovskite structure are obtained through the flux method. The phase structure, dielectric, ferroelectric proper...

  • Article
  • Open Access
13 Citations
4,756 Views
18 Pages

3 January 2020

The uniformity of amplitude distribution and amplitude gain are two main factors affecting the performance of ultrasonic welding vibration system. In order to improve the uniformity of amplitude distribution and amplitude gain of welding surface to e...

  • Article
  • Open Access
20 Citations
7,716 Views
17 Pages

2 January 2020

We demonstrate the topological equivalence of the phase diagrams of molybdenum (Mo) and tungsten (W), Group 6B partners in the periodic table. The phase digram of Mo to 800 GPa from our earlier work is now extended to 2000 GPa. The phase diagram of W...

  • Article
  • Open Access
20 Citations
5,681 Views
10 Pages

Crystal Structure and Computational Study on Methyl-3-Aminothiophene-2-Carboxylate

  • Yaping Tao,
  • Ligang Han,
  • Andong Sun,
  • Kexi Sun,
  • Qian Zhang,
  • Wanqiang Liu,
  • Jianbin Du and
  • Zhaojun Liu

1 January 2020

Methyl-3-aminothiophene-2-carboxylate (matc) is a key intermediate in organic synthesis, medicine, dyes, and pesticides. Single crystal X-ray diffraction analysis reveals that matc crystallizes in the monoclinic crystal system P21/c space group. Thre...

  • Review
  • Open Access
8 Citations
4,202 Views
22 Pages

Organoelement Compounds Crystallized In Situ: Weak Intermolecular Interactions and Lattice Energies

  • Alexander D. Volodin,
  • Alexander A. Korlyukov and
  • Alexander F. Smol’yakov

31 December 2019

The in situ crystallization is the most suitable way to obtain a crystal of a low-melting-point compound to determine its structure via X-Ray diffraction. Herein, the intermolecular interactions and some crystal properties of low-melting-point organo...

  • Article
  • Open Access
8 Citations
3,998 Views
11 Pages

Solving a Structure in the Reciprocal Space, Real Space and Both by Using the EXPO Software

  • Angela Altomare,
  • Nicola Corriero,
  • Corrado Cuocci,
  • Aurelia Falcicchio and
  • Rosanna Rizzi

31 December 2019

The solution of crystal structures from X-ray powder diffraction data has undergone an intense development in the last 25 years. Overlapping, background estimate, preferred orientation are the main difficulties met in the process of determining the c...

  • Article
  • Open Access
10 Citations
7,991 Views
28 Pages

Using Supercritical CO2 in the Preparation of Metal-Organic Frameworks: Investigating Effects on Crystallisation

  • Huan V. Doan,
  • Fei Cheng,
  • Thandeka Dyirakumunda,
  • Mark R. J. Elsegood,
  • Jiamin Chin,
  • Oliver Rowe,
  • Carl Redshaw and
  • Valeska P. Ting

31 December 2019

In this report, we explore the use of supercritical CO2 (scCO2) in the synthesis of well-known metal-organic frameworks (MOFs) including Zn-MOF-74 and UiO-66, as well as on the preparation of [Cu24(OH-mBDC)24]n metal-organic polyhedra (MOPs) and two...

  • Feature Paper
  • Article
  • Open Access
11 Citations
5,443 Views
14 Pages

Quasi-Transient Calculation of Czochralski Growth of Ge Crystals Using the Software Elmer

  • Wolfram Miller,
  • Nikolay Abrosimov,
  • Jörg Fischer,
  • Alexander Gybin,
  • Uta Juda,
  • Stefan Kayser and
  • Jószef Janicskó-Csáthy

31 December 2019

A numerical scheme was developed to compute the thermal and stress fields of the Czochralski process in a quasi-time dependent mode. The growth velocity was computed from the geometrical changes in melt and crystal due to pulling for every stage, for...

  • Article
  • Open Access
8 Citations
3,593 Views
13 Pages

Three Multi-Components Reaction: Synthesis and X-Ray Single-Crystal of Hydroacridinone-Based Hydrazino-S-Triazine Derivative as a New Class of Urease Inhibitor

  • Assem Barakat,
  • Saied M. Soliman,
  • Ayman El-Faham,
  • M. Ali,
  • Abdullah Mohammed Al-Majid,
  • Sammer Yousuf and
  • M. Iqbal Choudhary

30 December 2019

The one-pot fashion of three multi-component reaction provides the desired hydroacridinone-based hydrazino-s-triazine scaffold 4. Compound 4 was crystallized in an orthorhombic crystal system and Pbca space group with a = 11.6271(2) Å, b = 18.2...

  • Review
  • Open Access
23 Citations
5,951 Views
24 Pages

27 December 2019

For the past several decades, synchrotron radiation has been extensively used to measure the spatial distribution and chemical affinity of elements found in trace concentrations (<few µg/g) in animal and human tissues. Intense and highly foc...

  • Article
  • Open Access
4 Citations
4,043 Views
9 Pages

Exploring the Adsorption Mechanism of Tetracene on Ag(110) by STM and Dispersion-Corrected DFT

  • Zhaofeng Liang,
  • Qiwei Tian,
  • Huan Zhang,
  • Jinping Hu,
  • Pimo He,
  • Haiyang Li,
  • Shining Bao,
  • Peng Wang,
  • Han Huang and
  • Fei Song

27 December 2019

Self-assembled strategy has been proven to be a promising vista in constructing organized low-dimensional nanostructures with molecular precision and versatile functionalities on solid surfaces. Herein, we investigate by a combination of scanning tun...

  • Article
  • Open Access
1 Citations
2,935 Views
9 Pages

Control of Microstructure for Co-Cr-Mo Fibers Fabricated by Unidirectional Solidification

  • Shoki Abe,
  • Yuui Yokota,
  • Takayuki Nihei,
  • Masao Yoshino,
  • Akihiro Yamaji,
  • Satoshi Toyoda,
  • Hiroki Sato,
  • Yuji Ohashi,
  • Shunsuke Kurosawa and
  • Akira Yoshikawa
  • + 1 author

26 December 2019

Co-Cr-Mo alloy fibers of 2 mm in diameter were fabricated from the melt at 1, 2, and 5 mm/min growth rates by unidirectional solidification using an alloy-micro-pulling-down (A-µ-PD) method to control the microstructure. All elements, Co, Cr, a...

  • Article
  • Open Access
9 Citations
4,310 Views
14 Pages

24 December 2019

The crystal structures of the inclusion complexes of naringenin in dimethylated and permethylated β-cyclodextrin (DM-β-CD and TM-β-CD) were determined and extensively analyzed. Naringenin is found with its 4-hydroxyphenyl residue fully...

  • Article
  • Open Access
4 Citations
3,302 Views
11 Pages

23 December 2019

Melt convection during the directional solidification process of multi-crystalline silicon plays a critical role in the transport of impurities. The utilization of a static magnetic field is an effective way to control the melt convection pattern. St...

  • Article
  • Open Access
7 Citations
3,890 Views
9 Pages

23 December 2019

Stress–strain calculations are presented for nano-indentations made in: (1) an ammonium perchlorate (AP), NH4ClO4, {210} crystal surface; (2) an α-iron (111) crystal surface; (3) a simulated test on an α-iron (100) crystal surface....

  • Article
  • Open Access
11 Citations
4,241 Views
16 Pages

Synergetic Impact of Secondary Metal Oxides of Cr-M/MCM41 Catalyst Nanoparticles for Ethane Oxidative Dehydrogenation Using Carbon Dioxide

  • Abdulrhman S. Al-Awadi,
  • Ahmed Mohamed El-Toni,
  • Mansour Alhoshan,
  • Aslam Khan,
  • Muhammad Ali Shar,
  • Ahmed E. Abasaeed and
  • Saeed M. Al-Zahrani

20 December 2019

Oxidative dehydrogenation of alkanes to alkenes by a mild oxidant such as carbon dioxide is an active area of research. A series of MCM41-supported bimetallic oxide catalysts containing chromium oxide in addition to metal oxides (Ce, Co, Zn, V, Nb, a...

  • Review
  • Open Access
7 Citations
10,706 Views
19 Pages

19 December 2019

Dislocations play a crucial role in self-organization and strain relaxation mechanisms in SiGe heterostructures. In most cases, they should be avoided, and different strategies exist to exploit their nucleation properties in order to manipulate their...

  • Article
  • Open Access
10 Citations
3,508 Views
16 Pages

Intra-Cation versus Inter-Cation π-Contacts in [Cu(P^P)(N^N)][PF6] Complexes

  • Francesca Mazzeo,
  • Fabian Brunner,
  • Alessandro Prescimone,
  • Edwin C. Constable and
  • Catherine E. Housecroft

18 December 2019

A series of [Cu(POP)(N^N][PF6] and [Cu(xantphos)(N^N][PF6] compounds has been prepared and characterized in which POP = bis[2-(diphenylphosphanyl)phenyl]ether (IUPAC PIN oxydi(2,1-phenylene)bis(diphenylphosphane), xantphos = 4,5-bis(diphenylphosphany...

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Crystals - ISSN 2073-4352