ABSTRACT Car–Parrinello molecular dynamics simulations were applied to investigate phase-transition behavior of (H 2O) n few-body system for n=1−4 at BLYP-GGA level of density-functional theory. A number of important indicators including Lindemann index, ionic mean square displacements, radial distribution function, and shape deformation parameter were accordingly calculated as functions of temperature

ABSTRACT My comments concern the severe errors in the crystallographic part of the commented paper. The correct formula is proposed to be Bi1–xYxFeO3 (‘Bi0.85Y0.15FeO3’) instead of BiFe0.85Y0.15O3. It is found that the studied sample is bi-phasic with nearly equal amounts of BiFeO3:Y and Bi25FeO39:Y. The actual composition of the studied crystals is not known. Moreover, the type of unit cell is not

ABSTRACT Bulk metallic glass (BMG) samples are amalgamated by high-energy ball milling using the general formula (Ni75Cr15Si10)100−xTix (labelled as NCSTx, where x = 0,4, 8 and 12 at.%). The crystallinity and phase attribution properties of nickel (Ni), chromium (Cr), silicon (Si) and titanium (Ti) are scrutinized using the XRD analysis. The trend related to glass-forming ability (ΔT) and the GFA parameter

ABSTRACT Nanostructured cobalt oxide films have been prepared by a simple and cost-effective chemical spray pyrolysis. The effect of the quantity of the spraying solution for various film properties has been studied. The X-ray diffraction analysis shows that Co3O4 thin films are cubic in nature with strong (311) orientation. SEM images show a porous morphology. Optical band gap energies are between

ABSTRACT The magnetic, dielectric and phonon properties of Ca 3Mn 2O 7 are investigated using a microscopic model and the Green's function technique. Electrically induced decrease of the magnetization M is observed which is an indirect evidence that Ca 3Mn 2O 7 is a multiferroic material. The dielectric function ϵ′ has an anomaly at the N e´el temperature TN and a broad peak at the Curie temperature

ABSTRACT The effects of molecular weight ( Mw) of polystyrene (PS) latex particles on optical and electrical percolations of multi-walled carbon nanotube (MWCNT)-added nanocomposite films were reported. Three different latex particle solutions, each having different Mw, were first mixed with MWCNT dispersions at various mass fractions between 0 and 20 wt.% to prepare nanocomposites, and then the drop-casting

ABSTRACT Ferric nitrate Fe(NO3)3 ⋅9H2O as a precursor and Ethylene Glycol as a solvent were used to prepare iron oxide nanoparticle via sol gel method. X-ray diffraction (XRD) study of IONPs at different calcination temperatures to determine the size of the crystallite was performed using various methods of calculation: Scherrer, Williamson-Hall (W-H), Halder-Wagner (H-W) and Size-Strain plot (SSP)

ABSTRACT In this paper attempts to predict the presence of structural phase transition in some nitrides from zinc-blende (B3) to rock-salt (B1) structures when put under pressure using an interaction potential model (IIPM), which includes Coulomb interactions, three-body interaction (TBI) based or charge transfer effect and overlap repulsive interaction operative up to second neighbour. The transition

ABSTRACT We investigate the structural properties of Fe 1−xNi x/Cu/Fe 1−xNi x ( x=0.5, non-Invar and x=0.36, Invar) trilayers deposited on Si(100) at room temperature using the dc magnetron sputtering technique in ultra high vacuum conditions taking high-purity Fe, Ni and Cu metals with Cu layer thickness 4, 6 and 8 nm for each alloy composition. The structure of the alloy films of the trilayers was

ABSTRACT I would like to comment the crystallographic part of the paper by Santosh Kumor Parida and Rama Narayan Prasad Choudhary entitled ‘Preparation method and cerium dopant effects on the properties of BaMnO3 single perovskite’ and published in ‘Phase Transitions’ in September 2020 [1]. There are several errors that should be corrected, if possible.

ABSTRACT In the present study, the structural, electronic, magnetic and thermo electric (TE) properties of Cr1−xAlxP(0≤x≤1) have been performed using first principle calculations based on the density functional theory (DFT) and BoltzTraP code. The obtained results show that CrP is ferromagnetic with a lattice constant of 5.41 Å and the magnetic moment of Cr equal 3µB. Density of states (DOS) of Cr1−xAlxP

ABSTRACT A phenomenological model (PM) is applied to simulate the magnetocaloric effect (MCE) of Ca3Co2O6 (CCO). On the basis of PM, MCE parameters of CCO are concluded as results of simulation for magnetization vs. temperature under 5 T magnetic field. The maximum value of absolute value of magnetic entropy change is 2.21 J/Kg.K. The values of full-width at half-maximum, relative cooling power and

ABSTRACT To optimize the performance of the magnetocaloric effect in the perovskite LaMnO3 compound, it is important to study the electronic structure, magnetic, magnetocaloric, and thermoelectric properties of this material. Using the first-principles method, the magnetic moment, the coupling interactions between magnetic atoms Mn-Mn (JMn−Mn1,JMn−Mn2), and the crystal field are calculated. The magnetic

ABSTRACT A conjugated semiconductor thin film of 1-((3-(3-(3,5-diphenyl-4,5-dihydro-1H-pyrazol-1-yl)-5-methyl-1H-1,2,4-triazol-1-yl)-1-phenyl-1H-pyrazol-4-yl)methyl)-4-phenyl-1H-1,2,3-triazole [4ph-TAzole]TF was synthesized. The fabricated [4ph-TAzole]TF thin film with a thickness of 150 ± 3 nm is manufactured by physical vapor deposition technique (PVD) at a low deposition rate with basic pressure

ABSTRACT The ferrielectric properties of a ferrielectric of core–shell are studied using the Blume–Capel Ising (BCI) model with mixed spins Sa=5/2, Sb=1, and Sc=3/2 via Monte Carlo method. The effects of external longitudinal electric (EZ) and crystal anisotropy Da, Db and Dc fields have been investigated. In addition, the variation of total and partial polarizations as a function of exchange coupling

ABSTRACT La0.4Pr0.25Ca0.35-xAgxMnO3 samples were elaborated using sol–gel method. X-ray diffraction study indicates that the investigated compounds exhibit an orthorhombic structure with Pbnm space-group symmetry. Introducing Ag in the investigated system leads to changes in the unit cell parameters and cell volume. The electrical properties have been investigated using the impedance spectroscopy technique

ABSTRACT The synthesis of GdFe0.5Cr0.5O3 by sol-gel method was reported, and the cooling process of the sample was studied by Mössbauer spectroscopy. The Mössbauer spectra at room temperature reflect the characteristics of GdFe0.5Cr0.5O3 with orthogonally distorted perovskite structure, indicating that its Fe3+ is a triangular or tetragonal distorted octahedron symmetric structure. With the decrease

ABSTRACT Monoclinic WO3 nanocuboids were synthesized via a one-pot hydrothermal method in a highly acidic environment at 180°C for different reaction times (12, 24, and 48 h). The phase transformation from orthorhombic to monoclinic and then to oxygen-deficient Magnéli phase and an increase in optical bandgap from 2.43 to 2.70 eV were observed when the reaction time increased from 12 to 24 h and then

ABSTRACT The positively chitosan, CS, and negatively lignosulfonate, LGS, were statically mixed forming a series of mixed solutions. Experimentally, the light brown LGS solution was slowly flowed into the colorless CS solution to form the as-prepared CS/LGS mixed solutions. These mixing solutions presented regular bi-phases taking the LGS phase at the top and the CS phase at the bottom where the difference

ABSTRACT A series of phosphate glasses defined by the composition 50Na2O-xNb2O5-(50-x)P2O5 (0

ABSTRACT The electronic, magnetic and magnetocaloric properties of Ba2NiReO6 double perovskite have been studied by using the Density Functional Theory, the Mean-Field Approximation and the Monte Carlo simulation. This material contains two magnetic sublattices where the first is occupied by the ions Ni2+ with the spin S=2 and the second is occupied by Re6+ with the spin σ=12. Using the first principle

ABSTRACT The phase transitions, magnetic and thermodynamic properties of the three-dimensional antiferromagnetic Heisenberg model on a layered triangular lattice in a magnetic field are investigated employing the Monte Carlo method. The studies are carried out in the magnetic field range of 0 ≤ h ≤ 12. The magnetic structures of the ground state are obtained in a wide range of magnetic field values

ABSTRACT In this article, we have performed ab-initio study on the homologues of 4-n-alkoxy-4′-cynobiphenyl (nOCB) series (n = 1–12) using DFT/B3LYP/6-31G(d,p) method. The Raman and UV-vis spectra of nOCB molecules have been analysed using DFT and ZINDO methods respectively. The dependence of electro-optical parameters such as dipole moment, mean polarizability, anisotropy in polarizability and molar

ABSTRACT The properties such as structural, mechanical, electronic structure, magnetic, optical and transport properties of the half-Heusler alloys of Rhodium RhFeZ(Z = P, As, Sb, Sn, Si, Ge, Ga, In, Al) are investigated at normal pressure. The alloys RhFeSb, RhFeSn, RhFeGe, RhFeGa, RhFeIn and RhFeAl are more stable in γ-phase. But the alloys RhFeP, RhFeAs and RhFeSi exhibit stability in β-phase under

ABSTRACT In this study, the structure and thermal behaviour of lauric acid (LA) confined in carbon nanotube (CNT) were analysed by the molecular dynamics (MD) method with filling ratios from 10% to 60%. The results showed that LA molecules exhibited a concentric structure from outside to inside. Under the hydrogen bond action, the confined LA molecules moved as a whole cluster and travelled much faster

ABSTRACT Co1–xTix (x = 0.3, 0.5 and 0.7) thin films were prepared on Si (100) substrate using DC-magnetron sputtering deposition technique. A structural phase transition occurs from hexagonal to cubic crystal structure when the Ti composition is above 30 percentage. The thickness of the films obtained from X-ray Reflectivity data is about 30 nm. The average particle size of the CoTi thin films was

ABSTRACT We have analyzed the structural, electronic, magnetic, elastic and phonon properties of Ni4N anti-perovskite by using density functional theory (DFT) based on the generalized gradient approximation scheme and Monte Carlo simulations within the Ising model. The structural investigation exposes the ferromagnetic configuration stability of the compound. Also, the density of states (DOS) and band

ABSTRACT The present work is a demonstration of improved electrical and optical properties of barium zirconium titanate ceramic modified by the addition of Europium, i.e. Ba(1–x)Eu2x/3Zr0.05Ti0.95O3 (x = 0.01, 0.02, 0.03, 0.04). The Rietveld refinement studies confirmed the formation of tetragonal phase in the samples. The scanning electron microscopy (SEM) images revealed a decrease in grain size

ABSTRACT In this work, ZnS0.2Se0.8 thin films doped with Fe of various concentrations were spray deposited to investigate the influence of Fe doping concentration on the most significative structural, morphological, optical and electrical properties. An X-ray diffraction study showed that all films were polycrystalline and had a cubic zinc blende crystal structure. SEM showed that the Fe-doped ZnS0

ABSTRACT The nickel substituted cobalt ferrite nanoparticles were synthesized via the sol–gel auto-combustion method. The single cubic spinel structure formation was confirmed from X-ray diffraction and Fourier transforms infrared spectroscopy study. The effect of lattice strain on crystalline size was studied using Williamson–Hall and the size-strain plot method. A microstructural study was performed

ABSTRACT The multiferroic properties of NaCu 2O 2 (NCO) around the phase transition temperature TN are studied theoretically. The total polarization P is zero without magnetic field h due to the antiferroelectric state induced by the alternate stacking of CuO 2 layer with opposite spin vector chirality. Applying h P increases, goes through a maximum and vanishes at TN. The magnetic field dependence

ABSTRACT Blue phases (BPs) in chiral nematic liquid crystals (LC) remained a field of ample research interest due to their exotic optical properties. In the present work, we report the doping effect of dimensionality varying NPs (alumina nanowires [ANWs] and citrate buffer stabilized gold nanoparticles [GNPs]) on the phase transition temperatures and stability of the BP temperature range using polarizing

ABSTRACT The biaxial nematic ( NB) phase bordered by two uniaxial nematic (discotic – ND and calamitic – NC) phases and the one between ND phases are studied in potassium laurate (KL), decanol (DeOH) and D2O mixture using conoscopic images. The sequences of phases ( ND→NB+→NB−→NC and ND→NB+→ND) were optically characterized, where NB+ and NB− are the biaxial positive and biaxial negative nematic phases

ABSTRACT Cu2ZnSnS4 (CZTS) is considered as a suitable absorber material for thin-film solar cell applications due to its optimum electrical and optical properties. In the present study, CZTS thin films are successfully deposited onto the glass substrates using SILAR method. Structural, morphological, optical and electrical properties of the deposited CZTS thin films are analyzed. X-ray diffraction

ABSTRACT In the present work, pure and divalent Cd2+ ions-doped Cu2Se thin films were deposited on glass substrates by using a simple chemical bath deposition method. The effects of Cd2+ doping on the structural, morphological, compositional, optical, and electrical properties of the Cu2Se thin films were investigated using X-ray diffraction (XRD), field emission scanning electron microscopy (FESEM)

ABSTRACT The present study mixed twelve kinds of n-heptadecane, n-octadecane, and n-eicosane composite phase transition materials to prepare two-component mixtures. The phase transition temperature and potential heat were investigated by differential scanning calorimetry (DSC). The phase transition temperature and potential heat of the two-component mixtures were predicted using a theoretical formula

ABSTRACT Using composition designing, Pb(In1/2Nb1/2)O3-Pb(Mg1/3Nb2/3)O3-PbTiO3 (PIN-PMN-PT) ceramics with compositions around the morphotropic phase boundary (MPB) were prepared by the solid-state reaction method via the columbite and wolframite precursor techniques. X-ray diffraction (XRD) measurement and XRD peaks fitting combined with electrical performance characterization confirm the occurrence

ABSTRACT In our present work, La0.75Ca0.25–xNaxMnO3 (0 ≤ x ≤ 0.10) samples were synthesized by the flux method. The structural and the magnetocaloric properties were studied. The crystallographic study indicates that our samples crystallize in the orthorhombic structure, with Pbnm space group. The magnetocaloric properties have been theoretically studied and compared with the experimental results,

ABSTRACT We report a study of the metamagnetic transition and magnetocaloric effect in the ternary Ni45Mn42In13 Heusler alloy system. We also investigate the structural and magnetic properties of the alloy. The crystal structure exhibited a mixture phase of martensite and austenite at room temperature which are typical for Heusler alloys. The thermomagnetization curves have martensitic and magnetic

ABSTRACT The structures, electronic and magnetic properties of the FeMgn–1On and Fe2Mgn–2On (n = 1–8) clusters have been investigated by using first principles. For ground-state Fe2Mgn–2On clusters, they display a compromise that the Fe atoms prefer to exhibit the least coordination number and approach each other. Fe substitution can improve the structural stability of the MgnOn clusters. The FeO,

ABSTRACT The c66E values of PZT53/47 doped with 0.6% Gd2O3 show an anomalous behavior near 132°C as a consequence of a ferroelastic transition. A non-linear fit to the experimental data of the elastic stiffness variation Δc66E shows that it behaves according to the theoretical law describing pseudoproper ferroelastic transitions. Through Raman spectrum analysis, the frequency of soft mode A1(1TO) has

ABSTRACT A series of single-phase rare earth-doped bismuth ferrites were prepared by the solid state reaction method. After characterizing the samples with XRD, the bulk density measurements were carried out by the immersion method. The ultrasonic longitudinal (Vl) and shear (Vs) wave velocities were measured using 1 MHz quartz transducers with the help of the pulse transmission technique. Using the

ABSTRACT The present work includes the synthesis of zinc selenium telluride ZnSe1-xTex (0 ≤ x ≤ 1) ternary compound and its deposition in the form of thin films having thickness 200nm using thermal evaporation technique under high vacuum. The synthesized material ZnSe1-xTex thin films are characterized by X-ray diffraction (XRD), scanning electron microscope (SEM), UV-VIS-NIR, and Raman spectroscopic

ABSTRACT We have used a theoretical model based on the assumption of compound formation in binary alloys to study the thermodynamic, microscopic and surface properties of Bi-Pb and In-Pb liquid alloys. A review of the phase diagrams for these alloys shows that one of the stable complexes for Bi-Pb liquid alloy is BiPb3; also that In-Pb is a stable phase in liquid In-Pb alloys. Using the same interaction

ABSTRACT In order to investigate the effect of sulfate in metatitanic acid on crystal transition and crystal growth of TiO2 during the calcination of metatitanic acid from sulfate process, ammonia was used to remove sulfate in metatitanic acid in this study. TG-DTA, XRD and SEM were used to analyse the crystal phase transition and crystal morphologies. Experiments showed that removal of sulfate will

ABSTRACT The GeTe-GeBi2Te4 part of the GeTe-Bi2Te3 quasi-binary system was re-examined in the 700-1000 K temperature interval by using PXRD, DTA, and SEM techniques, and the corresponding fragment of the phase diagram was constructed. The existence of 4 ternary compounds is confirmed in the system. Ge2Bi2Te5 (863 K) and GeBi2Te4 (854 K) compounds formed by peritectic reactions, while Ge3Bi2Te6 and

ABSTRACT The electronic, magnetic, optical and transport properties of ZnFe2O4 compound are calculated using the density functional theory implemented on Wien2k code with GGA + U approximation. The results obtained are in good agreement with the experimental results. In the visible range, ZnFe2O4 has a coefficient of absorption over 104/cm. The first and main critical point calculated with GGA + U

ABSTRACT The electronic, magnetic and magnetocaloric properties of the Iron-Selenite Bi25FeO40 compound have been investigated using first-principles calculations and Monte Carlo simulations (MCs). It was found that Bi25FeO40 is a p-type semiconductor with an indirect bandgap of about 2.16 eV which is in good agreement with the previous experimental and theoretical results. The studied compound displays

ABSTRACT Many-body Green’s function and mean-field theories have been developed for magnetic systems CoxZn1−xCr2O4. We apply these theories to evaluate the thermal magnetization and magnetic susceptibility for different values of magnetic field and dilution x, by considering all components of the magnetization when an external magnetic field is applied in (x-z) plane. The critical temperature of CoxZn1−xCr2O4

ABSTRACT We report the structural and magnetocaloric properties of the perovskite manganite composites (La0.6Sr0.4MnO3)/x(Sb2O3) (LSMO/Sb2O3) (x = 0.07 and 0.18) synthesized by the solid-state reaction method. X-ray diffraction (XRD) study was employed to confirm the formation of both the phases in composites. The results of magnetic measurements indicate that Sb2O3 mainly segregates at the grain boundaries

ABSTRACT Investigations on the properties of polycrystalline bulk and melt-spun ribbons of composition Ni50Mn29Ga21 are contrasted. Both samples are subjected to quenching after melting and then were homogenized at the same temperature. Though the electron per atom ratio is unchanged, the quenched-in disorder has caused the structural and magnetic transformations to occur in close proximity in the

ABSTRACT The electrocaloric effect (ECE) was investigated in BaTiO3 ceramics, pure and doped with 2% of Eu3+ ions. The temperature and electric field dependences of ECE were investigated by the indirect method. Based on Maxwell relations, the ECE was characterized via P–T curves under different electric fields. The ECE experiments have been carried out from room temperature through the phase transition

ABSTRACT (BaSnO3)x/Cu0.5Tl0.5Ba2Ca2Cu3O10-δ superconducting composites (0.00 ≤ x ≤ 1.50 wt.%) were prepared by the solid-state reaction technique. The crystalline structure and superconducting transition temperature were investigated by X-ray powder diffraction (XRD) and dc-electrical resistivity measurements, respectively. X-Band electron spin resonance (ESR) measurements were carried out at different

ABSTRACT Low-levels of Nb-doped (≤2 at.%) NBT ceramics were synthesized using a conventional ceramic technique. The XRD analysis indicated the formation of a perovskite structure with rhombohedral symmetry where Nb-doping tends to expand the lattice. The dielectric characteristics and piezoelectric coupling are enhanced as a result of microdefect dipole and ferroelectric order disturbance. It was shown

ABSTRACT In this research, high-temperature in situ X-ray diffraction were used to study the high-temperature transformation behavior of the iron-doped titanium dioxide (TiO2). The results show that the phase transformation temperature of TiO2 from anatase (TiO2-A) to rutile (TiO2-R) increased with increasing iron content and that the addition of iron impeded the transformation of titanium dioxide

ABSTRACT In this study, the birefringence (δn) and macroscopic order parameter (Q) of lyotropic nematic calamitic (NC) mesophase were obtained in the reentrant isotropic (IRE)–NC–isotropic (I) phase transition range by only examining its optical transmittance under a polarising microscope. Moreover, the microscopic order parameter (S) was found by obtaining absorption coefficients from these transmittances

ABSTRACT In this paper, a series of hexacatenars, where the central fluorenone is connected two α-cyanostilbene which is substituted with 3,4,5-trialkoxybenzyl, was synthesized by Pd-catalyzed Suzuki coupling and Knoevenagel reaction as key steps. The LC characteristics, photophysical and electrochemical behaviors were evaluated by using POM, DSC, TGA, XRD, DFT calculations, UV-vis spectroscopy, photoluminescence

ABSTRACT Three sets of new rod-shaped liquid crystals with one terminal fixed branched alkyl chain, other terminal with varying normal alkyl chain, and central naphthalene with terminal branched chain derived symmetric molecules were synthesized and characterized. Chemical structures were confirmed by standard analytical methods. Liquid crystal properties were evaluated with the help of differential

ABSTRACT Inhomogeneous phase transitions are widespread phenomena in nature. However, a complete understanding of these phase transitions is still challenging. Here a contact electric potential arising from alterations of Fermi surface energy (electron chemical potential) was revealed theoretically when phase transitions happen, and it is named after Haiyan Zang potential. It can induce a strong intrinsic

(2021). Professor Wojciech Kuczyński (1941–2020) Phase Transitions: Vol. 94, No. 2, pp. 63-64.