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A new NLO crystal of L-Arginine doped with potassium iodide were harvested from solution growth technique with slow evaporation method. Powder X-ray diffraction analysis exposes the structure. Presence of vibration functional groups in the grown crystal was confirmed by FTIR spectroscopy. Using the spectrum of UV–Vis-NIR the optical transmission and absorption spectra were studied. TGA-DSC studies reveal the decomposition and thermal stabilities of the grown crystals. Kurtz Perry Powder technique determines the second harmonic generation NLO behavior.

Sodium succinate a semi organic single crystal was grown by solution growth slow evaporation method taking water as solvent. Identification of functional groups was done through the spectral FTIT studies. The transparency of the sodium succinate was confirmed by UV–Vis-NIR spectral analysis. To check the thermal stability and to confirm the melting point of the grown crystal, TGA-DSC studies were taken. Using Nd-YAG Q-switched laser with wavelength (1064 nm) the laser damage threshold was measured.

Journal of magnesium and alloys 10(11), 3281-3287 (2022). doi:10.1016/j.jma.2021.08.008, Published by Elsevier, Amsterdam [u.a.]

Yttrium aluminum garnet (YAG) with cerium admixture (Ce:YAG) was plasma sprayed using two different devices – gas-stabilized plasma (GSP) torch and water-stabilized plasma (WSP) torch. Coatings on stainless steel as well as self-standing plates were produced. Besides microstructure and crystallographic characterizations, dielectric tests were performed on these coatings. They included capacitance (i.e. relative permittivity), loss tangent and volume resistivity measurements. After spraying, the YAG crystal phase was preserved without any decomposition, but an amorphous fraction was detected in the as-sprayed coatings deposited by both processes. The dielectric behavior of the coatings was influenced by imperfections like splat boundaries, pores and thin cracks. The Ce:YAG samples were successfully plasma sprayed by both spray techniques. Selected aspects of wear were measured and compared with a single-crystal. The dielectric properties are comparable with the single-crystal and highly promising, particularly the loss tangent with values so low that they were not found in any other as-sprayed ceramic coating.

An innovative application of the solvent evaporation technique was suggested. Solvent evaporation technique is a technique for drug encapsulation and nanosphere preparation. Th widely used technique is also facing the problem of low actual drug entrapment percent, which is not economic from the industrial view. The goal of this work is trying to use the advantage of this technique concerning the product sphericity and the ability to control particle size, to prepare a drug as pure crystals spheres. Ibuprofen is selected as a model drug. The spheres are formed by using Polyvinyl pyrrolidone (PVP) or Polyethylene glycol (PEG) as an antiaggregating agent but not formed on using tween or span. Particle size and actual drug content depend on the concentrations the antiaggregating agent used. Surfaces of the drug crystal spheres are porous with empty sphere internal structure on using PVP but spongy and rough on using PEG. The drug has its identity chemical form in the drug crystal spheres. IR scan of spheres prepared on using PEG showed a characteristic ether peak. DSC showed melting endothermic peak of PEG, but X-ray showed minor change in the drug crystal patterns. Drug release profiles from crystal spheres prepared with the same antiaggregating agent are close to each other. The drug release profiles from drug crystal spheres prepared by using PEG are more controlled than that prepared by using PVP. The drug release mechanism is diffusion. It was concluded that, the same technique could be suggested for preparation of other biomedical material in pure crystals spheres with controlled particle size. These properties may encourage to prepare very small particles with spherical shape for inhalation or injection as an innovative particle technology application for the widely used technique.

The kinetics of the thermally induced glass / crystal phase transformation of chalcogenide glasses plays an important role in determining their candidacy for optical phase change memory applications. The rate of crystallization and the corresponding activation energy are the two crucial kinetic parameters that reflect the durability and quality (i.e., storage properties) of phase change materials. This script deals with metal-induced effects on thermally regulated non-isothermal crystallization in a new glass alloy of Se-Te-Sn using calorimetric measurements. The elements Antimony (Sb), Cadmium (Cd) and Indium (In) have been used as structural modifiers for this purpose. The crystallization and glass transition kinetics of these glass alloys have been investigated by thermal analysis of several kinetic parameters such as the parameter of order n, the maximum crystallization temperature Tc, the crystallization rate K and the consequent activation energy Ec). A DSC is used in non-isothermal mode for the present studies. The values of the activation energy Ec are determined using the data obtained from the displacement of the exothermic peaks of crystallization in non-isothermal DSC plots at various heating rates. The role of the additives Sb, Cd and In in the variation in the rate of crystallization K of and the Avrami index (n) for each glass alloy is also examined. Detailed thermal analysis of the kinetic data confirms the superiority of Cd over the other two additives (In and Sb) for optimization of the kinetic properties of the main SeTeSn glass.

The work addresses to the study of the molecular and crystal structure and properties of a new energy-intensive compound 3,6-bis(2,2,2-trinitroethylnitramino)-1,2,4,5-tetrazine (NBTAT), first obtained by the authors in 2020. NBTAT compound crystallizes in the monoclinic system, space group P2(1)/n, density at room temperature 1.939 g/cm3. The energies of crystal packing and pairwise intermolecular interactions in NBTAT and its unnitrated analogue BTAT were calculated, and their comparative analysis was carried out. The enthalpy of formation of NBTAT molecules was calculated by quantum-chemical methods using Gaussian 09, and the enthalpy of formation of NBTAT in the solid phase (618 kJ/mol) was estimated. The energy capabilities of NBTAT as an oxidizer of solid composite propellants are estimated. It is shown that in metal-free compositions NBTAT is significantly superior to ammonium perchlorate (AP), dinitramide ammonium salt (ADN), HMX, BTAT at all stages of rocket systems, and is comparable to the superdense CL-20 yielding to the latter at the lower stages and slightly winning at the upper stages.

Sodium manganese hexacyanomanganate, NaxMn[Mn(CN)6], is an electrochemically active Prussian blue analog (PBA) that has been studied experimentally as an electrode material in rechargeable sodium-ion batteries. It has a reversible specific capacity of 209 mAh/g, which is substantially higher than the theoretical specific capacity of 172 mAh/g expected for two reduction events conventional in the PBAs. It has been suggested the high specific capacity originates from this compound's unique ability to insert a third sodium ion per formula unit. However, the plausibility of this mechanism has remained ambiguous. Here we use density-functional theory (DFT) with a hybrid functional to calculate the formation energies of various oxidation states and magnetic phases of the NaxMn[Mn(CN)6] system. We confirm that the compound Na3Mn(II)[Mn(I)(CN)6] is, indeed, thermodynamically stable. It contains manganese(I) and the sodium ions occupy the interfacial position of the lattice subcubes. We also provide strong evidence that the phase of the fully oxidized Mn[Mn(CN)6] compound is charge-disproportionated, containing manganese(II) and manganese(IV). We proceed to show that the presence of crystalline water increases the reduction potential of the system and that the hydrated compounds have theoretical crystal geometries and reduction potentials that closely match experiment. This work clarifies the charge-storage mechanism in a well-known but less-understood PBA.

Inspired by the phenomenon of superhydrophobic plants and animals in nature, 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX)@copper stearate (CS) core-shell composites with similar properties was prepared. A rough shell layer on the surface of the HMX was observed by scanning electron microscopy (SEM), and a series of in-depth characterization confirmed the successful generation of CS and the core-shell structure of the samples. Differential scanning calorimeter (DSC) proves that the crystal transition temperature (204 °C) and high temperature decomposition exothermal temperature (284 °C) of HMX@CS is almost unchanged compared with pure HMX, which means HMX and CS have good compatibility. Then, the H50 of the samples also increased continuously (16.6 cm→33.7 cm) when the CS shell content increased from 1% to 5%, indicating that the CS shell has a certain buffering performance, and CS will absorb some heat and melt under the stimulation of impact due to its low melting point, which improved impact sensitivity of HMX effectively further. Moreover, HMX@CS has excellent hydrophobic and oleophilic performance, shows excellent wettability with lipid binder, and samples with appropriate CS shell content can continue to combustion stably after covering water. This waterproof and low sensitivity coating provides a new way for the development of multifunctional energetic materials.

Homogeneous crystal nucleation is prone to formation of defects and often experiences heterogeneities, the inferences of which are crucial in processing crystalline materials and controlling their physical properties. It has been debated in literature whether the associated heterogeneities are an integral part of the homogenous nucleation. In this study by integrating a probabilistic approach with large-scale molecular dynamics simulations based on the most advanced high-temperature interatomic potentials, we attempt to address the ambiguity over the sources and mechanisms of heterogeneities in homogenous nucleation during solidification of pure melts. Different classes of structured metals are investigated for this purpose, including face-centered cubic aluminum, body-centered cubic iron, and hexagonal close-packed magnesium. The results reveal, regardless of the element type or the solidified crystal structure, that the densification process of liquid metals is accompanied by short-range orderings of atoms prior to the formation of crystals, controlling the heterogeneities during homogenous nucleation.

The structure, microstructure, thermal and mechanical properties of glasses and glass-ceramics in the LMAS (Li2O, MgO, Al2O3, SiO2) system and the effect of P2O5 and Al2O3 additives have been studied. The transition temperatures of both glasses and glass-ceramics increase with the P2O5 and Al2O3 concentration, but at high temperatures the melt viscosity decreases. The main crystalline phases formed are lithium aluminium silicate, enstatite and β-spodumene, being the growth of β-spodumene favoured by fluorine ions, P2O5 and the heat treatment temperature as well. Raman and FT-IR spectroscopies have shown the formation a silica-rich glass phase which acts as a matrix of the crystallites containing Al2O3 and P2O5 in its composition. The shape and aspect ratio of the crystallites depend on the Al2O3 concentration. For low Al2O3 concentration a variety of tubular, granular and plate-like crystals appear, while for high Al2O3 concentration the main shape of the crystals is spherical or globular. Hv, E and CTE properties are related to the crystalline phases formed during the crystallization treatment, and their variations are in accordance with the increase of the crystal aspect ratio. The CTE values of the GCs decrease as the P2O5 content increases up to 3%, while for the Al2O3 concentration of 16% the minimum CTE value is obtained. Hv and E values of the GCs are higher than those corresponding to their respective parent glasses. According to these values, these glasses and glass-ceramics are not appropriate for machining.

In this article, Mn/I-TiO2 nanocatalyst was prepared by sol-gel method and used as the photocatalyst to discompose the gaseous benzene in the visible light. The crystal phase composition and grain ...

This work presents the effects of several factors on the mechanical strength of calcium phosphate cement (CPC) based on alpha tricalcium phosphate and correlates the results with the microstructure and percentage of conversion to hydroxyapatite. Conversion rate increased by raising the setting temperature in the studied range (4–90 °C), but the strength exhibited an increasing-decreasing trend due to changes in the morphology of hydrated crystals. Plate-like crystals were formed in the range of 22–60 °C, mechanically reinforcing the material, whereas the formation and refinement of needle-like crystals at higher setting temperature decreased the strength. Moreover, cements with dissimilar particle sizes had different optimal hydrolysis temperatures that resulted in the maximum strength. The finest powder led to higher strength at lower setting temperature due to the formation of a more compact crystal network and higher conversion. Therefore, optimization of powder particle size may allow to achieve the highest possible strength at room temperature, being beneficial for the production of the strong pre-set CPC-based implants without the use of energy. Furthermore, the particle size can be also engineered to produce formulations that develop the highest strength at physiological temperature, with application as injectable bone grafts. The incorporation and crosslinking of gelatine further increased the mechanical strength of pre-set cements by bridging the hydroxyapatite crystals, the setting temperature showing a similar effect to that of gelatine-free cements. In contrast, moisture decreased the strength and reduced the brittleness by the solvating intramolecular association between hydroxyapatite crystals and between gelatine molecules. Moreover, large cement bodies were slightly weaker than small ones, but the size effect was not statistically significant.

Gas sensors have become increasingly significant because of the rapid development in electronic devices that are applied in detecting noxious gases. Adjusting the crystal phase structure of sensing materials can optimize the band gap and oxygen-adsorptive capacity, which influences the gas sensing characteristics. Therefore, titanium dioxide (TiO2) materials with different crystal phase structures including rutile TiO2 nanorods (R-TiO2 NRs), anatase TiO2 nanoparticles (A-TiO2 NRs) and brookite TiO2 nanorods (B-TiO2 NRs) were synthesized successfully via one-step hydrothermal process, respectively. The gas sensing characteristics were also investigated systematically. The sensors based on R-TiO2 NRs displayed the higher response value (12.3) to 100 ppm acetone vapor at 320 °C compared to A-TiO2 NRs (4.1) and B-TiO2 NRs (2.3). Furthermore, gas sensors based on R-TiO2 NRs exhibited excellent repeatability under six cycles and good selectivity to acetone. The outstanding sensing properties of gas sensors based on R-TiO2 NRs can be ascribed to relatively narrow band gap and more oxygen vacancies of rutile phase, which showed a probable way for design gas sensors based on metal oxide semiconductors with remarkable gas sensing performances by the crystal phase adjustment engineering in the future.

The quality of MAPbI3 film prepared by solvent engineering process highly depends on environment and antisolvent control. Here, we provided a simple methylamine chloride (MACl) solution treatment using a two-step process to enlarge the perovskite crystal grain sizes to more than 1 μm. Other than treatment on the film surface, the MACl solution diffuses into the MAPbI3 films to assist the recrystallization of small crystal at the bottom of perovskite film. The imitative contact between perovskite and substrate is formed. Meanwhile, the enlargement of grain size and ten times enhancement of crystalline reduce trap-assisted recombination of perovskite films. Thus, the significant improvement of cell efficiency of 20.89% as well as device stability is obtained with the MACl treatment.

For side-chain liquid-crystalline polymers (SCLCPs) bearing calamitic mesogens, nematic and typical smectic (Sm) phases are expected. Here, using a precise polyethylene derivative with the biphenyl...

A diamond film was synthesized by chemical vapor deposition, where a hot graphite plate was used to thermally activate methane and hydrogen. The effect of parameters on the diamond films grown, such as pressure ranging from 40 to 100 torr, methane concentration in hydrogen varying from 0.5 to 2 vol %, and substrate temperatures from 1020 to 1140 °C, were studied. Diamond films with nanocrystalline to polycrystalline crystal sizes were obtained. A maximum growth rate of 0.8 μm/h was obtained, and the quality is comparable to diamond films synthesized by the hot metal filament chemical vapor deposition method. In contrast to the hot filament method, this method does not use a metallic filament as thermal activator. Therefore, the diamond films contain no metal contaminants and thus can be used for electronic and biomedical applications. The absence of metal contaminants was confirmed using different methods.

Mixed-anion compounds, in which multiple anions such as O2−, N3−, and H− are contained in the same compound, have recently attracted attention. Because mixed-anion compounds have a unique crystal s...

The polymorphic transition of trans−1,4−polyisoprene (TPI) during stretching was investigated by in−situ wide−angle X−ray diffraction and Fourier transform infrared spectroscopy. The influences of the initial structure, stretching temperature, and strain rate on the contents of different crystal modifications (α, β) were explored. The results confirm that the α−β transition occurs during stretching of TPI that only contains α crystal (α-TPI). When the stress is relaxed, the β crystal formed during stretching remains, which indicates that the transition is irreversible. On the other hand, stretching of TPI that only contains β crystal (β-TPI) results in orientated β crystal. No β−α transition occurs during stretching. The different structures of stretched α−TPI and β-TPI exclude the previously proposed “melting−recrystallization mechanism”. The α−β transition depends significantly on temperature and strain rate, indicating the transition is governed both by thermodynamics and kinetics. Our results support a solid−solid transition mechanism rather than a melting−recrystallization mechanism. The irreversible nature of the transition is attributed to the metastability of the β phase in the unstretched state. Different from the “β phases” that appear in polymers with stress-induced reversible transitions, e.g. poly(butylene terephthalate) and poly(butylene succinate), the stability of β phase in TPI is high that can be long-lived. The strain rate dependence of α−β transition hinders the determination of critical stress for the transition. It further indicates that the local stress within the sample is more heterogeneous at higher strain rates.

Laboratory measurements at the AIDA cloud chamber and airborne in-situ observations suggest that the homogeneous freezing thresholds at low temperatures are possibly higher than expected from the so-called “Koop-line”. This finding is of importance, because the ice onset relative humidity affects the cirrus cloud coverage and, at the very low temperatures of the tropical tropopause layer, together with the number of ice crystals also the transport of water vapor into the stratosphere. Both, the appearance of cirrus clouds and the amount of stratospheric water feed back to the radiative budget of the atmosphere. In order to explore the enhanced ice onset humidities, we re-examine the entire homogeneous ice nucleation process, ice onset and nucleated crystal numbers, by means of a two-moment microphysics scheme embedded in the trajectory based model (CLaMS-Ice) as follows: the well-understood and described theoretical framework of homogeneous ice nucleation yet includes certain formulations of the water activity of the freezing aerosol particles and the saturation vapor pressure of water with respect to liquid water. However, different formulations are available for both parameters. Here, we present extensive sensitivity simulations testing the influence of three different formulations for the water activity and four for the water saturation on homogeneous ice nucleation. We found that the number of nucleated ice crystals is almost independent of these formulations but is instead sensitive to the size distribution of the freezing aerosol particles. The ice onset humidities, also depending on the particle size, are however significantly affected by the choices of the water activity and water saturation, in particular at cold temperatures  205 K. From the CLaMS-Ice sensitivity simulations, we here provide combinations of water saturation and water activity formulations suitable to reproduce the new, enhanced freezing line.

In this work, the popular metal oxide; Copper oxide (CuO) were prepared by well-known method; sol gel technique. The structural and morphological examination was carried out on the fabricated metal oxide and the XRD evaluation results validated the strong amalgamation of monoclinic bravais lattice system. The nano level of the Cu particles was tested and the size determined to be 52–36 nm which was found to be varied with respect to annealing temperatures. The structural modification of nanoparticle ensemble crystal by the application of temperatures was studied. The Photocatalytic ability was tested and it was evaluated by applying Tri-(chloroisopropyl) phosphate with CuO material. The optical property inducement was recognized in the material by observing UV–Visible characteristics curves. The electric operated optical response between lower and higher wavelength zones in visible region was tested by hyper polarization.

Semiorganic Nonlinear optical Crystals of Thiosemicarbazide Barium Chloride was grown by slow evaporation solution growth technique. The unit cell parameters were estimated by subjecting the crystal to single crystal X- ray diffraction. The Grown crystals were subjected to powder X- ray diffraction for analyzing the crystalline nature of the sample. The transmission spectrum of grown crystal was recorded by UV–Vis–NIR Spectrometer in the range between 200 nm and 800 nm which addressed the high percentage of transmission of the sample in the entire visible region. The presence of functional groups was studied by FT- IR analysis. Thermal Stability and melting temperature of the grown crystal was identified from TG –DTA analysis Dielectric behaviour of the grown crystal was studied and the results are discussed in detail. Second harmonic generation (SHG) conversion efficiency has been estimated as 1.21 times greater than potassium dihydrogen phosphate crystal.

The pyridazine ring in the title compound, C20H17ClN2O3, adopts a screw-boat conformation. The whole molecule is flattened, the dihedral angles subtended by the least-squares plane of the central aromatic ring with those of the terminal benzene and pyridazine rings being 15.18 (19) and 11.23 (19)°, respectively. In the crystal, the molecules are linked by pairs of N—H...O bonds into centrosymmetric dimers and by C—H...π contacts into columns. The results of the Hirshfeld surface analysis show that the most prominent interactions are H...H, accounting for 36.5% of overall crystal packing, and H...O/O...H (18.6% contribution) contacts.

The formation of substitutional and interstitial diluted defects of tantalum, niobium and molybdenum in a tetragonal zirconia (T-ZrO2) crystal was studied with Density Functional Theory calculations. Bader charge analysis was used to select the oxidation states (OS) which reached electronic localization around the substitutional ion. Oxidation states from +5 to +3 for Nb, +6 to +2 for Mo and +5 to +3 for Ta substitution ions were selected and formation energies were calculated. The work is focused on substitutional defects, after confirmation that substitutional defects produce higher stability than interstitial ones. Comparing the whole calculation set, it was found that Ta charge defects with oxidation state +5 ( T a Z r ∗ ) exhibiting less available electrons than the replaced Zr ion, presented the minimum formation energy. Kroger-Vink diagrams evidence that T a Z r ∗ has indeed the lowest formation energy values over the entire range of electron chemical potential. Electronic redistribution due to the substitution of Zr by a charged Ta ion results in an enhanced covalent bond between Ta and nearest O ions and charge polarization between Ta ion and the next nearest O ions along 〈111〉 and 1 - 1> directions. The results are of great technological incidence, asserting that Ta addition to zirconium nuclear alloys could improve its corrosion resistance properties.

The combined influence of Mg/Si and Ca contents on the crystallization of primary Mg2Si in Al–Mg2Si alloy is investigated. Embryo formation of primary Mg2Si can be restricted by the addition of Ca while the restricted effect is weakened by increasing the content of Mg/Si, and content of Ca for over-modification is increased with the increased Mg/Si content. Growth of primary Mg2Si is encouraged with the increasing content of Mg/Si, while the addition of Ca can restrict the growth rate directionally in Ca-modified Al–Mg2Si alloy, which leads to the morphology evolution of primary Mg2Si. The serious inhibition effect on the whole crystallization process of primary Mg2Si caused by increasing the content of Ca is the main reason for the occurrence of over-modification. Dice-like primary Mg2Si is prepared successfully in the over-modified alloy for the first time. The tip-growth process of the dice-like primary Mg2Si is revealed, which is completed by 2-D nucleation growth. The study provides a novel method to control the morphology and particle size of primary Mg2Si, which can further help understand the crystallization process of the crystal.

This work is devoted to the study of the features of ismorphism in compounds of the Ca-Na-Bi-P-O-F system, which have a crystalline structure of the mineral apatite, as well as its effect on the biocompatibility of substances in relation to human cells in an in vitro model. The Ca10-2xBixNax(PO4)6F2 system (x = 0,1,2,3,4,5) is characterized by continuous isomorphism, which follows from the minimum deviations of the unit cell parameters from the Vegard and Rotgers rules. The refinement of the crystal structure showed that the cations are unevenly distributed between the 4f and 6h positions of the crystal structure of apatite: bismuth ions are predominantly localized in the 6h position, while sodium ions are concentrated in the 4f position. The standard MTT test showed the biocompatibility of compounds with x = 1,2,3,4, and at x = 1 an anomaly was found in the form of an increased relative cell growth rate. The paper discusses the possible crystal-chemical and morphological reasons for this phenomenon.

Amino acid family crystals play vital role in the field of nonlinear optics (NLO) due to needs of wide range of applications in the current era. In this report, NLO crystals (L-Isoleucine D-Norvaline (LIDNV) are grown by slow evaporation method at room temperature and various properties of the material are studied and reported. The functional groups present in the grown crystal were identified by the FT-IR spectral analysis. In this work, the hyperpolarizability is investigated using density functional theory. The thermal analysis studies indicate that the material possess optimum thermal stability. Kurtz Perry powder technique using pulsed Nd:YAG laser is employed to confirm the SHG potential of the grown crystal.

With the global dye pollution situation becoming severe, a highly promising material is needed to purify water to safeguard ecological stability and public health. Studies have shown that semiconductor oxides are capable of generating a large number of photogenerated carriers under visible light irradiation as a way to degrade toxic dyes in wastewater. In this paper, CuO films were synthesized on indium tin oxide-coated glass substrates by ionic liquid-assisted electrodeposition. The samples were characterized by field emission scanning electron microscopy, X-ray diffraction, ultraviolet visible spectrophotometer and energy-dispersive spectrometer. The effects of ionic liquid concentration, electrodeposition parameters and annealing temperature on the structure and properties of CuO films were investigated in detail, as well as an in-depth analysis of the mechanism of the interaction between methylene blue and CuO films. The experimental results show that ionic liquids as reaction media, CuO films modified with ionic liquid have smoother surface and uniform thickness, and their smaller crystal size and uniformly distributed particles can provide more active reaction sites. The CuO film prepared under the optimal conditions has stable absorption and response performance to light, and the degradation rate of methylene blue reached 95% in 180 min, showing good ability to degrade organic matter in wastewater. Therefore, the CuO films prepared by ionic liquid-assisted electrodeposition can be used as an effective photocatalyst for the removal of organic dyes from wastewater to ensure water safety and have potential practical applications for human health.

The characterization results of influence of various concentration of Mn (II) ion on the properties and crystalline perfection of ammonium di hydrogen phosphate (ADP) crystal are presented. Using water as a solvent, pure and 1, 5, 10 and 20 mol % of Mn (II) ion in the form manganese (II) sulphate added ADP crystals are prepared by slow evaporation solution growth technique (SEST). Well faceted grown crystals are characterised by different experimental techniques. The presence of Mn (II) in the doped specimens is confirmed by energy dispersive X-ray spectroscopy (EDS) and inductively coupled plasma (ICP) technique. The surface morphology of the crystals is studied by scanning electron microscopy (SEM). The grown crystals are also characterized by FT-IR, UV–Vis and TG/DTA methods. The second harmonic generation (SHG) efficiency, which is an essential character required for the single crystals to identify the nonlinear optical (NLO) property, is performed by Kurtz powder technique. Moderate concentrations of dopant enhance the SHG efficiency of ADP crystal.

Good-quality single crystals of 2- Amino-5-methylpyridinium phosphate (2A5MPP) have been grown by slow evaporation technique. The cell parameters of the grown crystals were studied and the crystal belongs to monoclinic structure with the space group P21/n. FTIR spectral analyses were carried out in order to determine the functional groups. The UV–visible absorption spectra were recorded for the grown crystal. The nonlinear refractive index and third order susceptibility values of 2A5MPP crystal are estimated using a Z-scan technique.

Understanding of the protonic defect transport mechanism in Ba(Ce,Zr)O3 perovskite oxides and defining the appropriate temperature range for ionic conductivity are fundamental to material design and application as electrolytes for solid oxide fuels and electrolyzer cells, isotopic separation membranes, and hydrogen sensors. Structural features of the material, and lattice distortions and proton diffusion are key factors that define the protonic conduction. The crystal structure of protonated and deuterated BaCe0.4Zr0.4Y0.2O3-? (BCZY) perovskite and its correlation with protonic transport was studied by in situ neutron powder diffraction (NPD) and complementary thermogravimetry (TG), quasi-elastic neutron scattering (QENS) and isotope exchange depth profiling (IEDP) techniques. A second order phase transition from rhombohedral to cubic symmetry takes place at intermediate temperatures (400-600 °C). Dynamic measurements of NPD allowed the detection of the temperature of the phase transition for BCZY at around 520 °C. Crystallographic and microstructural parameters, including deuterium occupancy and anisotropic thermal parameters, were determined from high resolution NPD data. The deuterium (and oxygen) occupancy for pre-hydrated BCZY was at its maximum at low temperature and decreased at temperatures greater than 400 °C, even through the phase transition and beyond 600 °C. By contrast, proton diffusion increased with temperature above the phase transition. The combination of both effects, i.e., deuterium content and diffusion coefficient, explains the previous results showing that the proton conductivity dominates the ionic conductivity over the oxygen vacancy mechanism until 600 °C. The phase transition is mainly related to oxygen sublattice relaxation and does not impact the protonic transport mechanism.