Search results for: deconfining phase transition

Authors: Amal Ait El Djoudi

Abstract:

A thermodynamical model of coexisting hadronic and quark–gluon plasma (QGP) phases is used to study the thermally driven deconfining phase transition occurring between the two phases. A color singlet partition function is calculated for the QGP phase with two massless quarks, as in our previous work, but now the finite extensions of the hadrons are taken into account in the equation of state of the hadronic phase. In the present work, the finite-size effects on the system are examined by probing the behavior of some thermodynamic quantities, called response functions, as order parameter, energy density and their derivatives, on a range of temperature around the transition at different volumes. It turns out that the finiteness of the system size has as effects the rounding of the transition and the smearing of all the singularities occurring in the thermodynamic limit, and the additional finite-size effect introduced by the requirement of exact color-singletness involves a shift of the transition point. This shift as well as the smearing of the transition region and the maxima of both susceptibility and specific heat show a scaling behavior with the volume characterized by scaling exponents. Another striking result is the large similarity noted between the behavior of these response functions and that of the cumulants of the probability density. This similarity is worked to try to extract information concerning the occurring phase transition.

Keywords: equation of state, thermodynamics, deconfining phase transition, quark–gluon plasma (QGP)

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Authors: Namrata Yaduvanshi, Shilpa Kapoor, Pooja Pawar, Sadhna Singh

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In the present paper, we have investigated the high-pressure structural phase transition and elastic properties of cerium mononitride. We studied theoretically the structural properties of this compound (CeN) by using the Improved Interaction Potential Model (IIPM) approach. This compound exhibits first order crystallographic phase transition from NaCl (B1) to tetragonal (BCT) phase at 37 GPa. The phase transition pressures and associated volume collapse obtained from present potential model (IIPM) show a good agreement with available theoretical data.

Keywords: phase transition, volume collapse, elastic constants, three body interaction

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Authors: Madhu Sarwan, Ritu Dubey, Sadhna Singh

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We have investigated the structural phase transition from Zinc-Blende (ZB) to Rock-Salt (RS) structure of TlxGa1-xAs by using Interaction Potential Model (IPM). The IPM consists of Coulomb interaction, Three-Body Interaction (TBI), Van Der Wall (vdW) interaction and overlap repulsive short range interaction. The structural phase transition has been computed by using the vegard’s law. The volume collapse is also computed for this alloy. We have also investigated the second order elastic constants with composition for the alloy TlxGa1-xAs.

Keywords: III-V alloy, elastic moduli, phase transition, semiconductors

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Authors: Shilpa Kapoor, Namrata Yaduvanshi, Pooja Pawar, Sadhna Singh

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A Three Body Interaction Potential (TBIP) model is developed to study the high pressure phase transition of SrS having NaCl (B1) structure at room temperature. This model includes the long range Columbic, three body interaction forces, short range overlap forces operative up to next nearest neighbors and zero point energy effects. We have investigated the phase transition with pressure, volume collapse and second order elastic constants and found results well suited with available experimental data.

Keywords: phase transition, second order elastic constants, three body interaction forces, volume collapses

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Authors: A. A. Azab

Abstract:

In this work, Sm0.6Sr0.4CoxMn1-xO3 (x=0, 0.1, 0.2 and 0.3) was synthesized by sol-gel method for magnetocaloric effect (MCE) applications. XRD analysis confirmed formation of the required orthorhombic phase of perovskite, and there is crystallographic phase transition as a result of substitution. Maxwell-Wagner interfacial polarisation and Koops phenomenological theory were used to investigate and analyze the temperature and frequency dependency of the dielectric permittivity. The phase transition from the ferromagnetic to the paramagnetic state was demonstrated to be second order. Based on the isothermal magnetization curves obtained at various temperatures, the magnetic entropy change was calculated. A magnetocaloric effect (MCE) over a wide temperature range was studied by determining DSM and the relative cooling power (RCP).

Keywords: magnetocaloric effect, pperovskite, magnetic phase transition, dielectric permittivity

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Authors: Jae Hong Kim, Sang Cheol Um, Jong Kook Lee

Abstract:

Strong and biocompatible wollastonite (CaSiO3) was fabricated by pressureless sintering at temperature range of 1250~ 1300 ℃ and phase transition of to β-wollastonite with an addition of MgSiO3. Starting pure α-wollastonite powder were prepared by solid state reaction, and MgSiO3 powder was added to α-wollastonite powder to induce the phase transition α to β-wollastonite over 1250℃. Sintered wollastonite samples at 1250℃ with 5 and 10 wt% MgSiO3 were α+β phase and β phase respectively, and showed higher densification rate than that of α or β-wollastonite, which are almost the same as the theoretical density. Hardness and Young’s modulus of sintered wollastonite were dependent on the apparent density and the amount of β-wollastonite. Young’s modulus (78GPa) of β-wollastonite added 10 wt% MgSiO3 was almost double time of sintered α-wollastonite. From the in-vitro test, biphasic (α+β) wollastonite with 5wt% MgSiO3 addition had good bioactivity in simulated body fluid solution.

Keywords: β-wollastonite, high density, MgSiO3, phase transition

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Authors: Sang-Wook Han, In-Hui Hwang, Zhenlan Jin, Chang-In Park

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We used temperature-dependent X-Ray absorption fine structure (XAFS) measurements to examine the local structural properties around vanadium atoms at the V K edge from VO₂ films. A direct comparison of simultaneously-measured resistance and XAFS from the VO₂ films showed that the thermally-driven structural phase transition (SPT) occurred prior to the metal-insulator transition (MIT) during heating, whereas these changed simultaneously during cooling. XAFS revealed a significant increase in the Debye-Waller factors of the V-O and V-V pairs in the {111} direction of the R-phase VO₂ due to the phonons of the V-V arrays along the direction in a metallic phase. A substantial amount of structural disorder existing on the V-V pairs along the c-axis in both M₁ and R phases indicates the structural instability of V-V arrays in the axis. The anomalous structural disorder observed on all atomic sites at the SPT prevents the migration of the V 3d¹ electrons, resulting in a Mott insulator in the M₂-phase VO₂. The anomalous structural disorder, particularly, at vanadium sites, effectively affects the migration of metallic electrons, resulting in the Mott insulating properties in M₂ phase and a non-congruence of the SPT, MIT, and local density of state. The thermally-induced phonons in the {111} direction assist the delocalization of the V 3d¹ electrons in the R phase VO₂ and the electrons likely migrate via the V-V array in the {111} direction as well as the V-V dimerization along the c-axis. This study clarifies that the tetragonal symmetry is essentially important for the metallic phase in VO₂.

Keywords: metal-insulator transition, XAFS, VO₂, structural-phase transition

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Authors: Rachid Marzoug, Noureddine Lakouari, Beatriz Castillo Téllez, Margarita Castillo Téllez, Gerardo Alberto Mejía Pérez

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This paper developed a two-lane cellular automata model to explain the relationship between car accidents at a signalized intersection and traffic-related parameters. It is found that the increase of the lane-changing probability P?ₕ? increases the risk of accidents, besides, the inflow α and the probability of accidents Pₐ? exhibit a nonlinear relationship. Furthermore, depending on the inflow, Pₐ? exhibits three different phases. The transition from phase I to phase II is of first (second) order when P?ₕ?=0 (P?ₕ?>0). However, the system exhibits a second (first) order transition from phase II to phase III when P?ₕ?=0 (P?ₕ?>0). In addition, when the inflow is not very high, the green light length of one road should be increased to improve road safety. Finally, simulation results show that the traffic at the intersection is safer adopting symmetric lane-changing rules than asymmetric ones.

Keywords: two-lane intersection, accidents, fatality risk, lane-changing, phase transition

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Authors: Asma Poursoroush

Abstract:

Solid-supported lipid bilayers are often used as a simple model for studies of biological membranes. The presence of a solid substrate that interacts attractively with lipid head-groups is expected to affect the phase behavior of the supported bilayer. Molecular dynamics simulations of a coarse-grained model are thus performed to investigate the phase behavior of supported one-component lipid bilayer membranes. Our results show that the attraction of the lipid head groups to the substrate leads to a phase behavior that is different from that of a free standing lipid bilayer. In particular, we found that the phase behaviors of the two leaflets are decoupled in the presence of a substrate. The proximal leaflet undergoes a clear gel-to-fluid phase transition at a temperature lower than that of a free standing bilayer, and that decreases with increasing strength of the substrate-lipid attraction. The distal leaflet, however, undergoes a change from a homogeneous liquid phase at high temperatures to a heterogeneous state consisting of small liquid and gel domains, with the average size of the gel domains that increases with decreasing temperature. While the chain order parameter of the proximal leaflet clearly shows a gel-fluid phase transition, the chain order parameter of the distal leaflet does not exhibit a clear phase transition. The decoupling in the phase behavior of the two leaflets is due to a non-symmteric lipid distribution in the two leaflets resulting from the presence of the substrate.

Keywords: membrane, substrate, molecular dynamics, simulation

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Authors: Abhishek Kumar Chandra, Kaushal Kishor, Wasim Khan, Dhananjay Singh, M. S. Alam

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Single phase fluid flow through series of uniform microchannels connected via transition section (converging-diverging section with or without throat) was analytically and numerically studied to characterize the flow within the channel and in the transition sections. Three sets of microchannels of diameters 100, 184, and 249 μm were considered for investigation. Each set contains 10 numbers of microchannels of length 20 mm, connected to each other in series via transition sections. Transition section consists of either converging-diverging section with throat or without throat. The effect of non-uniformity in microchannels on pressure drop was determined by passing water/air through the set of channels for Reynolds number 50 to 1000. Compressibility and rarefaction effects in transition sections were also tested analytically and numerically for air flow. The analytical and numerical results show that these configurations can be used in enhancement of transport processes. However, converging-diverging section without throat shows superior performance over with throat configuration.

Keywords: contraction-expansion flow, integrated microchannel, microchannel network, single phase flow

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Authors: Asmaa Zaraq

Abstract:

In the present work we report X-ray powder diffraction measurements of SrCaCoTeO6 and SrCaNiTeO6, at different temperatures. The crystal structures at room temperature of both compounds are determined; and results showing the existence of high-temperature phase transitions in them are presented. Both compounds have double perovskite structure with 1:1 ordered arrangement of the B site cations. At room temperature their symmetries are described with the P21/n space group, that correspond to the (a+b-b-) tilt system. The evolution with temperature of the structure of both compounds shows the presence of three phase transitions: a continuous one, at 450 and 500 K, a discontinuous one, at 700 and 775 K, and a continuous one at 900 and 950 K for SrCaCoTeO6 and SrCaNiTeO6, respectively with the following phase-transition sequence: P21/n → I2/m → I4/m → Fm-3m.

Keywords: double perovskites, caracterisation DRX, transition de phase

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Authors: Askar Kilmametov, Julia Ivanisenko, Boris Straumal, Horst Hahn

Abstract:

The high-pressure α- to ω-phase transition was discovered in elemental Ti and Zr fifty years ago using static high pressure and then observed to appear between 2 and 12 GPa at room temperature, depending on the experimental technique, the pressure environment, and the sample purity. The fact that ω-phase is retained in a metastable state in ambient condition after the removal of the pressure has been used to check the changes in magnetic and superconductive behavior, electron band structure and mechanical properties. However, the fundamental knowledge on a combination of both mechanical treatment and high applied pressure treatments for ω-phase formation in Ti alloys is currently lacking and has to be studied in relation to improved mechanical properties of bulk nanostructured states. In the present study, nanostructured (α+β) Ti alloys containing β-stabilizing elements such as Co, Fe, Cr, Nb were performed by severe plastic deformation, namely high pressure torsion (HPT) technique. HPT-induced α- to ω-phase transformation was revealed in dependence on applied pressure and shear strains by means of X-ray diffraction, transmission electron microscopy, and differential scanning calorimetry. The transformation kinetics was compared with the kinetics of pressure-induced transition. Orientation relationship between α-, β- and ω-phases was taken into consideration and analyzed according to theoretical calculation proposed earlier. The influence of initial state before HPT appeared to be considerable for subsequent α- to ω-phase transition. Thermal stability of the HPT-induced ω-phase was discussed as well in the frame of mechanical behavior of Ti and Ti-based alloys produced by shear deformation under high applied pressure.

Keywords: bulk nanostructured materials, high pressure phase transitions, severe plastic deformation, titanium alloys

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Authors: M. Zemouli, K. Amara, M. Elkeurti, Y. Benallou

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We present the molecular dynamic simulations results of the structural and dynamical properties of the zinc-blende GaBi over a wide range of temperature (300-1000) K. Our simulation where performed in the framework of the three-body Tersoff potential, which accurately reproduces the lattice constants and elastic constants of the GaBi. A good agreement was found between our calculated results and the available theoretical data of the lattice constant, the bulk modulus and the cohesive energy. Our study allows us to predict the thermodynamic properties such as the specific heat and the lattice thermal expansion. In addition, this method allows us to check its ability to predict the phase transition of this compound. In particular, the transition pressure to the rock-salt phase is calculated and the results are compared with other available works.

Keywords: Gallium compounds, molecular dynamics simulations, interatomic potential thermodynamic properties, structural phase transition

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Authors: Habtamu Anagaw Muluneh, Gebregziabher Kahsay, Tamiru Negussie

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Theoretical study of the density of state, condensation energy, specific heat, and magnetization in a spin-triplet superconductor are the main goals of this work. Utilizing the retarded double-time temperature-dependent Green's function formalism and building a model Hamiltonian for the system at hand, we were able to derive the expressions for the parameters mentioned above. The phase diagrams are plotted using MATLAB scripts. From the phase diagrams, the density of electrons increases as the excitation energy increases, and the maximum excitation energy is equal to the superconducting gap, but it decreases when the value exceeds the gap and finally becomes the same as the density of the normal state. On the other hand, the condensation energy decreases with the increase in temperature and attains its minimum value at the superconducting transition temperature but increases with the increase in superconducting transition temperature (TC) and finally becomes zero, implying the superconducting energy is equal to the normal state energy. The specific heat increases with the increase in temperature, attaining its maximum value at the TC and then undergoing a jump, showing the presence of a second-order phase transition from the superconducting state to the normal state. Finally, the magnetization of both the itinerant and localized electrons decreases with the increase in temperature and finally becomes zero at TC = 1.6 K and magnetic phase transition temperature T = 2 K, respectively, which results in a magnetic phase transition from a ferromagnetic to a paramagnetic state. Our finding is in good agreement with the previous findings.

Keywords: spin triplet superconductivity, Green’s function, condensation energy, density of state, specific heat, magnetization

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Authors: M. Zemouli, K. Amara, M. Elkeurti, Y. Benallou

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We present a theoretical study of the structural, elastic and thermodynamic properties of the zinc-blende AlBi for a wide temperature range. The simulation calculation is performed in the framework of the molecular dynamics method using the three-body Tersoff potential which reproduces provide, with reasonable accuracy, the lattice constants and elastic constants. Our results for the lattice constant, the bulk modulus and cohesive energy are in good agreement with other theoretical available works. Other thermodynamic properties such as the specific heat and the lattice thermal expansion can also be predicted. In addition, this method allows us to check its ability to predict the phase transition of this compound. In particular, the transition pressure to the rock-salt phase is calculated and the results are compared with other available works.

Keywords: aluminium compounds, molecular dynamics simulations, interatomic potential, thermodynamic properties, structural phase transition

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Authors: R. Dubey, M. Sarwan, S. Singh

Abstract:

We have investigated the phase transition pressure and associated volume collapse in Sm1– X EuX S alloy (0≤x≤1) which shows transition from discontinuous to continuous as x is reduced. The calculated results from present approach are in good agreement with experimental data available for the end point members (x=0 and x=1). The results for the alloy counter parts are also in fair agreement with experimental data generated from the vegard’s law. An improved interaction potential model has been developed which includes coulomb, three body interaction, polarizability effect and overlap repulsive interaction operative up to second neighbor ions. It is found that the inclusion of polarizability effect has improved our results.

Keywords: elastic constants, high pressure, phase transition, rare earth compound

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Authors: Hadda Krarcha, S. Messaasdi

Abstract:

In order to investigate Hafnium transition metal alloys HfM (M= Co, Ir, Os,Pt, Rh, Ru) phase diagrams in the region of 50/50% atomic ratio, we performed ab initio Full-Potential Linearized Augmented Plane Waves calculations of the enthalpies of formation of HfM compounds at B2 (CsCl) structure type. The obtained enthalpies of formation are discussed and compared to some of the existing models and available experimental data.

Keywords: enthalpy of formation, transition metal, binarry compunds, hafnium

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Authors: Y. Boudjadja, A. Amira, A. Saoudel, A. Varilci, S. P. Altintas, C. Terzioglu

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In this work, we report the effect of Y3+ doping on structural, mechanical and electrical properties of Bi-2202 phase. Samples of Bi2Sr1.9Ca0.1-xYxCu2O7+δ with x = 0, 0.025, 0.05, 0.075 and 0.1 are elaborated in air by conventional solid state reaction and characterized by X-Ray Diffraction (XRD), Scanning Electronic Microscopy (SEM) combined with EDS spectroscopy, density, Vickers micro-hardness and resistivity measurements. A good correlation between the variations of the bulk density and the Vickers micro-hardness with doping is obtained. The SEM photograph shows that the samples are composed of grains with a flat shape that characterizes the Bi-based cuprates. Quantitative EDS analysis confirms the reduction of Ca content and the increase of Y content when x is increased. The variation of resistivity with temperature shows that only samples with x = 0, 0.025 and 0.05 present an onset transition to the superconducting state. The higher onset transition temperature is obtained for x = 0.025 and is about 93.62 K. The transition is wide and is realized in two steps confirming then the presence of the low Tc Bi-2201 phase in the samples. For x = 0.075 and 0.1, a transition to a semiconducting state is seen at low temperatures. Some physical parameters are extracted from these curves and discussed.

Keywords: Bi-2202 phase, doping, structure, mechanical and electrical properties

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Authors: Bastola Narayan, Rajeev Ranjan

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The morphotropic phase boundary (MPB) in the magnetoelectric (1-x)BiFeO3-(x)PbTiO3 has remained a matter of controversy ever since its discovery in 1964. The nature of the phase stabilized (single phase tetragonal or coexistence of tetragonal and rhombohedral phases) is very sensitive to the slight changes in the synthesis conditions. It thus remained an enigma as to what is the essential physical factor which is controlled by the slight difference in the synthesis conditions that finally determines, whether the phase formed will be single phase or coexistence of phases. In this paper, we demonstrate that the nature of the phase stabilized in this system is uniquely dependent on the crystallite size. The system is shown to exhibit features of abnormal grain growth (AGG) during sintering with abrupt increase in the grain size from ~ 1 micron to ~ 10 microns. The 10 micron grains exhibit pure tetragonal phase while the 1 micron grains exhibit coexistence of rhombohedral and tetragonal ferroelectric phases. The Rietveld analysis of powder neutron diffraction shows a paramagnetic to antiferromagnetic order transition inducing with crystalline size reduction from 10 micron to 1 micron. Since tetragonal phase is known to have paramagnetic order and rhombohedral phase has antiferromagnetic order in room temperature, this further strengthens our argument of size induced structure transition.

Keywords: size driven MPB, size driven magnetic ordering, abnormal grain growth, phase formation in BF-PT system

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Authors: Yakup Sahin, Naim Suleyman Ting, Ismail Aksoy

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In this paper, a single phase soft switched Zero Voltage Transition and Zero Current Transition (ZVT-ZCT) Power Factor Correction (PFC) boost converter is proposed. In the proposed PFC converter, the main switch turns on with ZVT and turns off with ZCT without any additional voltage or current stresses. Auxiliary switch turns on and off with zero current switching (ZCS). Also, the main diode turns on with zero voltage switching (ZVS) and turns off with ZCS. The proposed converter has features like low cost, simple control and structure. The output current and voltage are controlled by the proposed PFC converter in wide line and load range. The theoretical analysis of converter is clarified and the operating steps are given in detail. The simulation results of converter are obtained for 500 W and 100 kHz. It is observed that the semiconductor devices operate with soft switching (SS) perfectly. So, the switching power losses are minimum. Also, the proposed converter has 0.99 power factor with sinusoidal current shape.

Keywords: power factor correction, zero-voltage transition, zero-current transition, soft switching

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Authors: T. H. N. Nguyen, A. Khodan, M. Amamra, J-V. Vignes, A. Kanaev

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The ultraporous nanofibrous alumina (NOA, Al2O3·nH2O) was synthesized by oxidation of laminated aluminium plates through a liquid mercury-silver layer in a humid atmosphere ~80% at 25°C. The material has an extremely high purity (99%), porosity (90%) and specific area (300 m2/g). The subsequent annealing of raw NOA permits obtaining pure transition phase (γ and θ) nanostructured materials. In this combination, we report on chemical, structural and phase transformations of pure and modified NOA by an impregnation of trimethylethoxysilane (TMES) and tetraethoxysilane (TEOS) during thermal annealing in the temperature range between 20 and 1650°C. The mass density, specific area, average diameter and specific area are analysed. The 3D model of pure NOA monoliths and silica modified NOA is proposed, which successfully describes the evolution of specific area, mass density and phase transformations. Activation energies of the mass transport in two regimes of surface diffusion and bulk sintering were obtained based on this model. We conclude about a common origin of modifications of the NOA morphology, chemical composition and phase transition.

Keywords: nanostructured materials, alumina (Al₂O₃), morphology, phase transitions

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Authors: Yogendar Singh, Parasmani Rajput, Pawan Kumar Kulriya

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Understanding the radiation response of the pyrochlore structured ceramics in the nuclear reactor core-like environment is of quite an interest for their utilization as host matrices. Electronic excitation (100 MeV I7+) induced crystalline to amorphous phase transition in Nd2Zr2O7 pyrochlore synthesized through three steps solid-state sintering method was investigated. The x-ray diffraction, along with Raman spectroscopy and x-ray absorption spectroscopy experiments conducted on pristine and irradiated pyrochlore, showed an increase in the rate of amorphization with ion fluence. XRD results indicate that specimen is completely amorphized on irradiation at the highest fluence of 5×1013 ions/cm2. The EXAFS spectra of the K-Zr edge and the Nd LIII edge confirmed a significant change in the chemical environment of Nd upon swift heavy ion irradiation. Observation of a large change in the intensity of K-Zr pre-edge spectra is also a good indicator of the phase transition from pyrochlore to the amorphous phase, which is supported by the FT modulus of the LIII-Nd edge. However, the chemical environment of Zr is less affected by irradiation, but it clearly exhibits an increase in the degree of disorder.

Keywords: nuclear host matrices, swift heavy ion irradiation, x-ray absorption spectroscopy, pyrochlore oxides

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Authors: Raina J. Olsen, Andrew K. Gillespie, John W. Taylor, Cristian I. Contescu, Peter Pfeifer, James R. Morris

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While adsorbent surfaces such as graphite are known to increase the melting temperature of solid H2, this effect is normally rather small, increasing to 20 Kelvin (K) relative to 14 K in the bulk. An as-yet unidentified phase transition has been observed in a system of H2 adsorbed in a porous, locally graphitic, Saran carbon with sub-nanometer sized pores at temperatures (74-101 K) and pressures ( > 76 bar) well above the critical point of bulk H2 using hydrogen adsorption and neutron scattering experiments. Adsorption data shows a discontinuous pressure jump in the kinetics at 76 bar after nearly an hour of equilibration time, which is identified as an exothermic phase transition. This discontinuity is observed in the 87 K isotherm, but not the 77 K isotherm. At higher pressures, the measured isotherms show greater excess adsorption at 87 K than 77 K. Inelastic neutron scattering measurements also show a striking phase transition, with the amount of high angle scattering (corresponding to large momentum transfer/ large effective mass) increasing by up to a factor of 5 in the novel phase. During the course of the neutron scattering experiment, three of these reversible spectral phase transitions were observed to occur in response to only changes in sample temperature. The novel phase was observed by neutron scattering only at high H2 pressure (123 bar and 187 bar) and temperatures between 74-101 K in the sample of interest, but not at low pressure (30 bar), or in a control activated carbon at 186 bar of H2 pressure. Based on several of the more unusual observations, such as the slow equilibration and the presence of both an upper and lower temperature bound, a reasonable hypothesis is that this phase forms only in the presence of a high concentration of ortho-H2 (nuclear spin S=1). The increase in adsorption with temperature, temperatures which cross the lower temperature bound observed by neutron scattering, indicates that this novel phase is denser. Structural characterization data on the adsorbent shows that it may support a commensurate solid phase denser than those known to exist on graphite at much lower temperatures. Whatever this phase is eventually proven to be, these results show that surfaces can have a more striking effect on hydrogen phases than previously thought.

Keywords: adsorbed phases, hydrogen, neutron scattering, nuclear spin

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Authors: Juan Xia, Jiaxu Yan, Ze Xiang Shen

Abstract:

The tuneable interlayer interactions in two-dimensional (2D) transition metal dichlcogenides (TMDs) offer an exciting platform for exploring new physics and applications by material variety, thickness, stacking sequence, electromagnetic filed, and stress/strain. Compared with the five methods mentioned above, high pressure is a clean and powerful tool to induce dramatic changes in lattice parameters and physical properties for 2D TMD materials. For instance, high pressure can strengthen the van der Waals interactions along c-axis and shorten the covalent bonds in atomic plane, leading to the typical first-order structural transition (2Hc to 2Ha for MoS2), or metallization. In particular, in the case of WTe₂, its unique symmetry endows the significant anisotropy and the corresponding unexpected properties including the giant magnetoresistance, pressure-induced superconductivity and Weyl semimetal states. Upon increasing pressure, the Raman peaks for WTe₂ at ~120 cm⁻¹, are gradually red-shifted and totally suppressed above 10 GPa, attributed to the possible structural instability of orthorhombic Td phase under high pressure and phase transition to a new monoclinic T' phase with inversion symmetry. Distinct electronic structures near Fermi level between the Td and T' phases may pave a feasible way to achieve the Weyl state tuning in one material without doping.

Keywords: 2D TMDs, electronic property, high pressure, first-principles calculations

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Authors: Tadesse Desta Gidey, Gebregziabher Kahsay, Pooran Singh

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This work focuses on the theoretical investigation of the coexistence of superconductivity and Spin Density Wave (SDW)in Ferropnictide Ba₁₋ₓKₓFe₂As₂. By developing a model Hamiltonian for the system and by using quantum field theory Green’s function formalism, we have obtained mathematical expressions for superconducting transition temperature TC), spin density wave transition temperature (Tsdw), superconductivity order parameter (Sc), and spin density wave order parameter (sdw). By employing the experimental and theoretical values of the parameters in the obtained expressions, phase diagrams of superconducting transition temperature (TC) versus superconducting order parameter (Sc) and spin density wave transition temperature (Tsdw), versus spin density wave order parameter (sdw) have been plotted. By combining the two phase diagrams, we have demonstrated the possible coexistence of superconductivity and spin density wave (SDW) in ferropnictide Ba1−xKxFe2As2.

Keywords: Superconductivity, Spin density wave, Coexistence, Green function, Pnictides, Ba₁₋ₓKₓFe₂As₂

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Authors: Sang-Wook Han, Zhenlan Jin, In-Hui Hwang, Chang-In Park

Abstract:

We examined structural and electrical properties of uniformly-oriented VO₂/ZnO nanostructures. VO₂ was deposited on ZnO templates by using a direct current-sputtering deposition. Scanning electron microscope and transmission electron microscope measurements indicated that b-oriented VO₂ were uniformly crystallized on ZnO templates with different lengths. VO₂/ZnO formed nanorods on ZnO nanorods with length longer than 250 nm. X-ray absorption fine structure at V K edge of VO₂/ZnO showed M1 and R phases of VO₂ at 30 and 100 ℃, respectively, suggesting structural phase transition between temperatures. Temperature-dependent resistance measurements of VO₂/ZnO nanostructures revealed metal-to-insulator transition at 65 ℃ and 55 ℃ during heating and cooling, respectively, regardless of ZnO length. The bond lengths of V-O and V-V pairs in VO₂/ZnO nanorods were somewhat distorted, and a substantial amount of structural disorder existed in the atomic pairs, compared to those of VO₂ films without ZnO. Resistance from VO₂/ZnO nanorods revealed a sharp MIT near 65 ℃ during heating and a hysteresis behavior. The resistance results suggest that microchannel for charge carriers exist nearly room temperature during cooling. VO₂/ZnO nanorods are quite stable and reproducible so that they can be widely used for practical applications to electronic devices, gas sensors, and ultra-fast switches, as examples.

Keywords: metal-to-insulator transition, VO₂, ZnO, XAFS, structural-phase transition

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Authors: Navneet Kaur, S. D. Tiwari

Abstract:

Ferritin is a protein which present in the blood of mammals. It maintains the need of iron inside the body. It has an antiferromagnetic iron core, 7-8 nm in size, which is encapsulated inside a protein cage. The thickness of this protein shell is about 2-3 nm. This protein shell reduces the interaction among particles and make ferritin a model superparamagnet. The major composition of ferritin core is mineral ferrihydrite. The molecular formula of ferritin core is (FeOOH)8[FeOOPO3H2]. In this study, we discuss the phase transition of ferritin. We characterized ferritin using x-ray diffractometer, transmission electron micrograph, thermogravimetric analyzer and vibrating sample magnetometer. It is found that ferritin core is amorphous in nature with average particle size of 8 nm. The thermogravimetric and differential thermogravimetric analysis curves shows mass loss at different temperatures. We heated ferritin at these temperatures. It is found that ferritin core starts decomposing after 390^o C. At 1020^o C, the ferritin core is finally converted to alpha phase of iron oxide. Magnetization behavior of final sample clearly shows the iron oxyhydroxide core is completely converted to alpha iron oxide.

Keywords: Antiferromagnetic, Ferritin, Phase, Superparamagnetic

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Authors: Young Sik Kim, Tae Kwon Ha

Abstract:

High strength Fe-36Ni-base Invar alloys containing Al contents up to 0.3 weight per cent were cast into ingots and thermodynamic equilibrium during solidification has been investigated in this study. From the thermodynamic simulation using Thermo-Calc®, it has been revealed that equilibrium phases which can be formed are two kinds of MC-type precipitates, MoC, and M2C carbides. The mu phase was also expected to form by addition of aluminum. Microstructure observation revealed the coarse precipitates in the as-cast ingots, which was non-equilibrium phase and could be resolved by the successive heat treatment. With increasing Al contents up to 0.3 wt.%, tensile strength of Invar alloy increased as 1400MPa after cold rolling and thermal expansion coefficient increased significantly. Cold rolling appeared to dramatically decrease thermal expansion coefficient.

Keywords: Invar alloy, transition metals, phase equilibrium, aging behavior, microstructure, hardness

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Authors: Rekab Djabri Hamza, Daoud Salah

Abstract:

We report first-principles calculations of structural and magnetic properties of TmAs compound in zinc blende(B3) and CsCl(B2), structures employing the density functional theory (DFT) within the local density approximation (LDA). We use the full potential linear muffin-tin orbitals (FP-LMTO) as implemented in the LMTART-MINDLAB code (Calculation). Results are given for lattice parameters (a), bulk modulus (B), and its first derivatives(B’) in the different structures NaCl (B1) and CsCl (B2). The most important result in this work is the prediction of the possibility of transition; from cubic rocksalt (NaCl)→ CsCl (B2) (32.96GPa) for TmAs. These results use the LDA approximation.

Keywords: LDA, phase transition, properties, DFT

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Authors: R. Khenata, T. Djied, R. Ahmed, H. Baltache, S. Bin-Omran, A. Bouhemadou

Abstract:

We predict structural, phase transition as well as opto-electronic properties of the filled-tetrahedral (Nowotny-Juza) NaZnAs compound in this study. Calculations are carried out by employing the full potential (FP) linearized augmented plane wave (LAPW) plus local orbitals (lo) scheme developed within the structure of density functional theory (DFT). Exchange-correlation energy/potential (EXC/VXC) functional is treated using Perdew-Burke and Ernzerhof (PBE) parameterization for generalized gradient approximation (GGA). In addition to Trans-Blaha (TB) modified Becke-Johnson (mBJ) potential is incorporated to get better precision for optoelectronic properties. Geometry optimization is carried out to obtain the reliable results of the total energy as well as other structural parameters for each phase of NaZnAs compound. Order of the structural transitions as a function of pressure is found as: Cu2Sb type → β → α phase in our study. Our calculated electronic energy band structures for all structural phases at the level of PBE-GGA as well as mBJ potential point out; NaZnAs compound is a direct (Γ–Γ) band gap semiconductor material. However, as compared to PBE-GGA, mBJ potential approximation reproduces higher values of fundamental band gap. Regarding the optical properties, calculations of real and imaginary parts of the dielectric function, refractive index, reflectivity coefficient, absorption coefficient and energy loss-function spectra are performed over a photon energy ranging from 0.0 to 30.0 eV by polarizing incident radiation in parallel to both [100] and [001] crystalline directions.

Keywords: NaZnAs, FP-LAPW+lo, structural properties, phase transition, electronic band-structure, optical properties

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