Search results for: particle spin

Authors: Saurabh Basu, Sudin Ganguly

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Conductance in graphene nanoribbons (GNR) in presence of magnetic (for example, Iron) and non-magnetic (for example, Gold) adatoms are explored theoretically within a Kane-Mele model for their possible spintronic applications and topologically non-trivial properties. In our work, we have considered the magnetic adatoms to induce a Rashba spin-orbit coupling (RSOC) and an exchange bias field, while the non-magnetic ones induce an RSOC and an intrinsic spin-orbit (SO) coupling. Even though RSOC is present in both, they, however, represent very different physical situations, where the magnetic adatoms do not preserve the time reversal symmetry, while the non-magnetic case does. This has important implications on the topological properties. For example, the non-magnetic adatoms, for moderately strong values of SO, the GNR denotes a quantum spin Hall insulator as evident from a 2e²/h plateau in the longitudinal conductance and presence of distinct conducting edge states with an insulating bulk. Since the edge states are protected by time reversal symmetry, the magnetic adatoms in GNR yield trivial insulators and do not possess any non-trivial topological property. However, they have greater utility than the non-magnetic adatoms from the point of view of spintronic applications. Owing to the broken spatial symmetry induced by the presence of adatoms of either type, all the x, y and z components of the spin-polarized conductance become non-zero (only the y-component survives in pristine Graphene owing to a mirror symmetry present there) and hence become suitable for spintronic applications. However, the values of the spin polarized conductances are at least two orders of magnitude larger in the case of magnetic adatoms than their non-magnetic counterpart, thereby ensuring more efficient spintronic applications. Further the applications are tunable by altering the adatom densities.

Keywords: magnetic and non-magnetic adatoms, quantum spin hall phase, spintronic applications, spin polarized conductance, time reversal symmetry

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Authors: Pradeep Raj Sharma, Bogeun Jang, Jongill Hong

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Spin-orbit torque (SOT) is a novel and efficient approach for manipulating the magnetization of ferromagnetic materials (FMs), providing improved device performance, better compatibility, and ultra-fast switching with lower power consumption, compared to spin-transfer torque (STT). Among the various materials and structural designs, two-dimensional (2D) van-der Waals (vdW) layered materials and their heterostructures have been demonstrated as highly scalable and promising device architecture for SOT. In particular, a bilayer heterostructure consisting of fully 2D-vdW-FM, non-magnetic material (NM) offers an innovative platform for controlling the magnetization using SOT because of the advantages of being easy to scale and less energy to switch. Here, we report filed-free deterministic switching driven by SOT at room temperature in a bilayer consisting of perpendicularly magnetized 2D-vdW material Fe3GaTe2 (FGaT) and NM WTe2. Pulse current-induced magnetization switching with an ultra-low current density of about 6.5×105 A/cm², yielding a SOT efficiency close to double-digits at 300 K is reported. These values are two orders of magnitude higher than those observed in conventional heavy metal (HM) based SOT and exceed those reported with 2D-vdW layered materials. WTe2, a topological semimetal possessing strong SOC and high spin Hall angle can induce significant spin accumulation with negligible spin loss across the transparent 2D bilayer heterointerface. This promising device architecture enables highly compatible, energy-efficient non-volatile memory and lays the foundation for designing flexible, miniaturized spintronic devices that could facilitate quantum computing.

Keywords: spintronics, spin-orbit torque, spin Hall effect, spin Hall angle, topological semimetal, perpendicular magnetic anisotropy

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Authors: A. Dehghani, S. Shirin

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We propose in this article a new configuration of quantum states, |α, β> := |α>×|β>. Which are composed of vector products of two different copies of spin coherent states, |α> and |β>. Some mathematical as well as physical properties of such states are discussed. For instance, it has been shown that the cross products of two coherent vectors remain coherent again. They admit a resolution of the identity through positive definite measures on the complex plane. They represent packets similar to the true coherent states, in other words we would not expect to take spin squeezing in any of the field quadratures Lˆx, Lˆy and Lˆz. Depending on the particular choice of parameters in the above scenarios, they can be converted into the so-called Dicke states which minimize the uncertainty relations of each pair of the angular momentum components.

Keywords: vector (Cross-)products, minimum uncertainty, angular momentum, measurement, Dicke states

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Authors: S. Bentata, W. Benstaali, A. Abbad, H. A. Bentounes, B. Bouadjemi

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The full potential linear augmented plane wave (FPLAPW) based on density-functional theory (DFT) is employed to study the electronic, magnetic and optical properties of some transition metals doped ZnSe. Calculations are carried out by varying the doped atoms. Four 3D transition elements were used as a dopant: Cr, Mn, Co and Cu in order to induce spin polarization. Our results show that, Mn and Cu-doped ZnSe could be used in spintronic devices only if additional dopants are introduced, on the contrary, transition elements showing delocalized quality such as Cr, and Co doped ZnSe might be promising candidates for application in spintronic.

Keywords: spin-up, spin-down, magnetic properties, transition metal, composite materials

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Authors: Fathi Abubrig, Mohamed Delfag, Suad Abuzariba

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The influence of the crystal field interactions on the mixed spin-3/2 and spin-5/2 ferromagnetic Ising system is considered by using the mean field theory based on Bogoliubov inequality for the Gibbs free energy. The ground-state phase diagram is constructed, the phase diagrams of the second-order critical temperatures are obtained, and the thermal variation of the sublattice magnetizations is investigated in detail. We find some interesting phenomena for the sublattice magnetizations at particular values of the crystal field interactions.

Keywords: crystal field, Ising system, ferromagnetic, magnetization, phase diagrams

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Authors: Bilge Bozdogan, Selda T. Sendogdular, Levent Sendogdular

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We report a technique to control chain conformation during the plasticization process to achieve homogeneous and stable thin films, which allows to reduce post-process annealing times along with enhanced properties like controlled irreversible adsorbed layer (Guiselin brushes) formation. In this study, spin coating temperature was considered as a parameter; hence, all equipment, including the spin coater, substrate, vials, and the solution, was kept inside the same heated fume hood where solution was spin-coated after the temperature was stabilized at a desired value. AFM and SEM results revealed severe difference for solid and air interface between ambient and temperature-controlled samples, which suggest that enthalpic contribution dynamically helps to control film stability in a way where chain entanglements and conformational restrictions are avoided before film growing and allowing to control grafting density through spin coating temperature. The adsorbed layer was also characterized with SEM and Raman-spectroscopy technique right after seeding the adsorbed layer with gold nanoparticles. Stabilized gold nanoparticles and their surface distribution manifest the existence of a controllable polymer brush structure. Acknowledgments: This study was funded by Erciyes University Scientific Research Projects (BAP) Funding(Project ID:10058)

Keywords: chain stability, Guiselin brushes, polymer thin film, spin coating temperature

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Authors: Santanu Pakhira, Chandan Mazumdar, R. Ranganathan, Maxim Avdeev

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Magnetically frustrated systems are of great interest and one of the most adorable topics for the researcher of condensed matter physics, due to their various interesting properties, viz. ground state degeneracy, finite entropy at zero temperature, lowering of ordering temperature, etc. Ternary intermetallics with the composition RE₂TX₃ (RE = rare-earth element, T= d electron transition metal and X= p electron element) crystallize in hexagonal AlB₂ type crystal structure (space group P6/mmm). In a hexagonal crystal structure with the antiferromagnetic interaction between the moments, the center moment is geometrically frustrated. Magnetic frustration along with disorder arrangements of non-magnetic ions are the building blocks for metastable spin-glass ground state formation for most of the compounds of this stoichiometry. The newly synthesized compound Er₂NiSi₃ compound forms in single phase in AlB₂ type structure with space group P6/mmm. The compound orders antiferromagnetically below 5.4 K and spin freezing of the frustrated magnetic moments occurs below 3 K for the compound. The compound shows magnetic relaxation behavior and magnetic memory effect below its freezing temperature. Neutron diffraction patterns for temperatures below the spin freezing temperature have been analyzed using FULLPROF software package. Diffuse magnetic scattering at low temperatures yields spin glass state formation for the compound.

Keywords: antiferromagnetism, magnetic frustration, spin-glass, neutron diffraction

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Authors: Sung-Sik Park, Han Chang, Kyung-Hun Chae, Sae-Byeok Lee

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In this study, a three-dimensional (3D) Particle method without using grid was developed for analyzing large deformation of soils instead of using ordinary finite element method (FEM) or finite difference method (FDM). In the 3D Particle method, the governing equations were discretized by various particle interaction models corresponding to differential operators such as gradient, divergence, and Laplacian. The Mohr-Coulomb failure criterion was incorporated into the 3D Particle method to determine soil failure. The yielding and hardening behavior of soil before failure was also considered by varying viscosity of soil. First of all, an unconfined compression test was carried out and the large deformation following soil yielding or failure was simulated by the developed 3D Particle method. The results were also compared with those of a commercial FEM software PLAXIS 3D. The developed 3D Particle method was able to simulate the 3D large deformation of soils due to soil yielding and calculate the variation of normal and shear stresses following clay deformation.

Keywords: particle method, large deformation, soil column, confined compressive stress

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Authors: Rupinder Kaur, Harjot Kaur

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The objective of this paper is to present the study of the effect of varying thickness on rotating composite disks made from Al-SiC_P having different particle sizes. Mathematical modeling is used to calculate the effect of varying thickness with different particle sizes on rotating composite disks in radial as well as tangential directions with thermal gradients. In comparison to various particle sizes with varied thicknesses, long-term deformation occurs. The results are displayed visually, demonstrating how creep deformation decreases with changing particle size and thickness.

Keywords: creep, varying thickness, particle size, stresses and strain rates

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Authors: Gürkan Şakar, Akgün Alsaran, Emrah E. Özbaldan

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In this study, lateral buckling analysis of composite beams with particle additive was carried out experimentally and numerically. The effects of particle type, particle addition ratio on buckling loads of composite beams were determined. The numerical studies were performed with ANSYS package. In the analyses, clamped-free boundary condition was assumed. The load carrying capabilities of composite beams were influenced by different particle types and particle addition ratios.

Keywords: lateral buckling, nanoparticle, composite beam, numeric analysis

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Authors: Hiroyuki Aoki, Toru Asada, Tomomi Tanii

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The properties of a spin-cast film of a polymer material are different from those in the bulk material because the polymer chains are frozen in an un-equilibrium state due to the rapid evaporation of the solvent. However, there has been little information on the un-equilibrated conformation and dynamics in a spin-cast film at the single chain level. The real-space observation of individual chains would provide direct information to discuss the morphology and dynamics of single polymer chains. The recent development of super-resolution fluorescence microscopy methods allows the conformational analysis of single polymer chain. In the current study, the conformation of a polymer chain in a spin-cast film by the super-resolution microscopy. Poly(methyl methacrylate) (PMMA) with the molecular weight of 2.2 x 10^6 was spin-cast onto a glass substrate from toluene and chloroform. For the super-resolution fluorescence imaging, a small amount of the PMMA labeled by rhodamine spiroamide dye was added. The radius of gyration (Rg) was evaluated from the super-resolution fluorescence image of each PMMA chain. The mean-square-root of Rg was 48.7 and 54.0 nm in the spin-cast films prepared from the toluene and chloroform solutions, respectively. On the other hand, the chain dimension in a bulk state (a thermally annealed 10- μm-thick sample) was observed to be 43.1 nm. This indicates that the PMMA chain in the spin-cast film takes an expanded conformation compared to the unperturbed chain and that the chain dimension is dependent on the solvent quality. In a good solvent, the PMMA chain has an expanded conformation by the excluded volume effect. The polymer chain is frozen before the relaxation from an un-equilibrated expanded conformation to an unperturbed one by the rapid solvent evaporation.

Keywords: chain conformation, polymer thin film, spin-coating, super-resolution optical microscopy

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Authors: B. Bouadjemi, S. Bentata, W. Benstaali, A. Souidi, A. Abbad, T. Lantri, Z. Aziz, A. Zitouni

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The electronic and magnetic structures of double perovskite Ba2MnMoO6 are systematically investigated using the first principle method of the Full Potential Linear Augmented Plane Waves Plus the Local Orbitals (FP-LAPW+LO) within the Local Spin Density Approximation (LSDA) and the Generalized Gradient Approximation (GGA). In order to take into account the strong on-site Coulomb interaction, we included the Hubbard correlation terms: LSDA+U and GGA+U approaches. Whereas half-metallic ferromagnetic character is observed due to dominant Mn spin-up and Mo spin-down contributions insulating ground state is obtained. The LSDA+U and GGA+U calculations yield better agreement with the theoretical and the experimental results than LSDA and GGA do.

Keywords: electronic structure, double perovskite, first principles, Ba2MnMoO6, half-metallic

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Authors: Noemi Schneider, Richard Blaese, Pietro Morandi, Brigitte Liebig

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While women are increasingly frequent among the founders of innovative companies and advanced researchers in many university research institutes today, they are still an exception among initiators of research-based spin-offs. This also applies to countries such as Switzerland, which does have a leading position in international innovation rankings. Starting from a gender-sensitive neo-institutionalist perspective, this paper examines formal and non-formal institutional framework conditions for academic spin-offs at Swiss universities of applied sciences. This field, which stresses vocational education and practice-oriented research, seems to conserve the gender gap in the area of establishing research-based spin-offs spin-off rates strongly. The analysis starts from a survey conducted in 2017 and 2018 at all seven public universities of applied sciences in Switzerland as well as on an evaluation of expert interviews performed with heads of start-up centers, where also spin-offs from universities of applied sciences get support. The results show the mechanisms, which contribute to gender gaps in academic entrepreneurship in higher education. University's female employees have hardly been discovered as target groups. Thus, only 10.5% of universities of applied sciences offer specific support measures for women in academia. And only 1 out of 7 universities of applied sciences offer mentoring programs for female entrepreneurs while in addition there are no financial resources available to support female founders in academia. Moreover, the awareness of the gender gap in academic entrepreneurship is low among founding commissioners. A consistent transfer strategy might be key for bringing in line the formal and non-formal preconditions relevant for the formation of research-based spin-offs and for providing an effective incentive structure to promote women.

Keywords: gender, science-based spin-off, universities of applied sciences, knowledge transfer strategy

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Authors: Shukran M. Dadayev

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To author's best knowledge, in this paper, the Basic Properties and Research methods of a Fundamental Particle is studied for the first time. That's to say, Fundamental Particle has not been discovered in the Nature yet. Because Fundamental Particle consists of specific Physical, Geometrical and Internal bases. Geometrical and Internal characteristics that are considered significant for the elementary and fundamental particles aren’t basic properties, characteristics or criteria of a Fundamental Particle. Of course, completely new Physical and Visual experimental methods of Quantum mechanics and Behavioral-Physical investigations of Particles are needed to study and discover the Fundamental Particle. These are new Physical, Visual and Behavioral-Physical experimental methods for describing and discovering the Fundamental Particle in the Nature and Microworld. Fundamental Particle consists of the same Energy-Mass-Motion system and a symmetry of Energy-Mass-Motion. Fundamental Particle supplies each of the elementary particles with the same Energy-Mass-Motion system at the same time and regulates each of the particles. Fundamental Particle gives Energy, Mass and Motion to each particles at the same time, each of the Particles consists of acquired Energy-Mass-Motion system and symmetry. Energy, Mass, Motion given by the Fundamental Particle to the particles are Symmetrical Equivalent and they remain in their primary shapes in all cases. Fundamental Particle gives Energy-Mass-Motion system and symmetry consisting of different measures and functions to each of the particles. The Motion given by the Fundamental Particle to the particles is Gravitation, Gravitational Interaction not only gives Motion, but also cause Motion by attracting. All Substances, Fields and Cosmic objects consist of Energy-Mass-Motion. The Field also includes specific Mass. They are always Energetic, Massive and Active. Fundamental Particle establishes the bases of the Nature. Supplement and Regulating of all the particles existing in the Nature belongs to Fundamental Particle.

Keywords: basic properties of a fundamental particle, behavioral-physical and visual methods, energy-mass-motion system and symmetrical equivalence, fundamental particle

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Authors: Ali Abbas Zaidi

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In free settling or sedimentation, particles form clusters at high Reynolds number and dilute suspensions. It is due to the entrapment of particles in the wakes of upstream particles. In this paper, the effect of bi-dispersity of settling particles on particle clustering is investigated using particle-resolved direct numerical simulation. Immersed boundary method is used for particle fluid interactions and discrete element method is used for particle-particle interactions. The solid volume fraction used in the simulation is 1% and the Reynolds number based on Sauter mean diameter is 350. Both solid volume fraction and Reynolds number lie in the clustering regime of sedimentation. In simulations, the particle diameter ratio (i.e. diameter of larger particle to smaller particle (d₁/d₂)) is varied from 2:1, 3:1 and 4:1. For each case of particle diameter ratio, solid volume fraction for each particle size (φ₁/φ₂) is varied from 1:1, 1:2 and 2:1. For comparison, simulations are also performed for monodisperse particles. For studying particles clustering, radial distribution function and instantaneous location of particles in the computational domain are studied. It is observed that the degree of particle clustering decreases with the increase in the bi-dispersity of settling particles. The smallest degree of particle clustering or dispersion of particles is observed for particles with d₁/d₂ equal to 4:1 and φ₁/φ₂ equal to 1:2. Simulations showed that the reduction in particle clustering by increasing bi-dispersity is due to the difference in settling velocity of particles. Particles with larger size settle faster and knockout the smaller particles from clustered regions of particles in the computational domain.

Keywords: dispersion in bi-disperse settling particles, particle microstructures in bi-disperse suspensions, particle resolved direct numerical simulations, settling of bi-disperse particles

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Authors: Karkour Selma

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We conducted first principles full potential calculations using the Wien2k code to explore the structural, electronic, magnetic, and optical properties of SiNi₂O₄, a cubic normal spinel oxide. Our calculations, based on the GGA-PBEsol of the generalized gradient approximation, revealed several key findings. The spinel oxides exhibited a stable cubic structure in the ferromagnetic phase and showed 100% spin polarization. We determined the equilibrium lattice constant and internal parameter values. In terms of the electronic properties, we observed a direct bandgap of 2.68 eV for the spin-up configuration, while the spin-down configuration exhibited an indirect bandgap of 0.82 eV. Additionally, we calculated the total density of states and partial densities for each atom, finding a magnetic moment spin density of states of 8.0 μB per formula unit. The optical properties have been calculated. The real, Ԑ₁(ω) and the imaginary, Ԑ₂(ω) parts of the complex dielectric constants, refractivity, reflection and energy loss when light scattered from the material. The absorption region spanned from 1.5 eV to 14 eV, with significant intensity. The calculated results confirm the suitability of this material for optical and spintronic devices application.

Keywords: DFT, spintronic, GGA, spinel

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Authors: Zhao Wang, Hong Yan

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In this paper, a unified-gas kinetic scheme (UGKS) for the gas-particle flow is constructed. UGKS is a direct modeling method for both continuum and rarefied flow computations. The dynamics of particle and gas are described as rarefied and continuum flow, respectively. Therefore, we use the Bhatnagar-Gross-Krook (BGK) equation for the particle distribution function. For the gas phase, the gas kinetic scheme for Navier-Stokes equation is solved. The momentum transfer between gas and particle is achieved by the acceleration term added to the BGK equation. The new scheme is tested by a 2cm-in-thickness dense bed comprised of glass particles with 1.5mm in diameter, and reasonable agreement is achieved.

Keywords: gas-particle flow, unified gas-kinetic scheme, momentum transfer, shock-induced fluidization

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Authors: Chai Mingming, Li Lei, Lu Xiaoxia

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In this paper, the mechanism of stratified liquids’ mixing in a cylinder is investigated. It is focused on the effects of Rayleigh-Taylor Instability (RTI) and rotation of the cylinder on liquid interface mixing. For miscible liquids, Planar Laser Induced Fluorescence (PLIF) technique is applied to record the concentration field for one liquid. Intensity of Segregation (IOS) is used to describe the mixing status. For immiscible liquids, High Speed Camera is adopted to record the development of the interface. The experiment of RTI indicates that it plays a great role in the mixing process, and meanwhile the large-scale mixing is triggered, and subsequently the span of the stripes decreases, showing that the mesoscale mixing is coming into being. The rotation experiments show that the spin-down process has a great role in liquid mixing, during which the upper liquid falls down rapidly along the wall and crashes into the lower liquid. During this process, a lot of interface instabilities are excited. Liquids mix rapidly in the spin-down process. It can be concluded that no matter what ways have been adopted to speed up liquid mixing, the fundamental reason is the interface instabilities which increase the area of the interface between liquids and increase the relative velocity of the two liquids.

Keywords: interface instability, liquid mixing, Rayleigh-Taylor Instability, spin-down process, spin-up process

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Authors: O. Arbouche, Y. Benallou, K. Amara

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We report a first-principles study of structural, electronic and magnetic properties of ternary plumbides (rare earth-transition metal-Plumb) Dy2Ni2Pb crystallizes with the orthorhombic structure of the Mn2AlB2 type (space group Cmmm), were studied by means of the full-relativistic version of the full-potential augmented plane wave plus local orbital method within the frame work of spin-polarized density functional theory (SP-DFT). The electronic exchange-correlation energy is described by generalized gradient approximation (GGA). We have calculated the lattice parameters, bulk modulii and the first pressure derivatives of the bulk modulii, total densities of states and magnetic properties. The calculated total magnetic moment is found to be equal to 9.52 μB.

Keywords: spin-polarized, magnetic properties, Dy2Ni2Pb, Density functional theory

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Authors: Mohamed Boualem Salah

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The size and shape of soil particles reflect the formation history of the grains. In turn, the macro scale behavior of the soil mass results from particle level interactions which are affected by particle shape. Sphericity, roundness and smoothness characterize different scales associated to particle shape. New experimental data and data from previously published studies are gathered into two databases to explore the effects of particle shape on packing as well as small and large-strain properties of sandy soils. Data analysis shows that increased particle irregularity (angularity and/or eccentricity) leads to: an increase in emax and emin, a decrease in stiffness yet with increased sensitivity to the state of stress, an increase in compressibility under zero-lateral strain loading, and an increase in critical state friction angle φcs and intercept Γ with a weak effect on slope λ. Therefore, particle shape emerges as a significant soil index property that needs to be properly characterized and documented, particularly in clean sands and gravels. The systematic assessment of particle shape will lead to a better understanding of sand behavior.

Keywords: angularity, eccentricity, shape particle, behavior of soil

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Authors: Koustav Pal, Indranil Das

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In recent times, perovskite and double perovskite (DP) systems attracts lot of interest as they provide a rich material platform for studying emergent functionalities like near-room-temperature ferromagnetic (FM) insulators, exchange bias (EB), magnetocaloric effects, colossal magnetoresistance, anisotropy, etc. These interesting phenomena emerge because of complex couplings between spin, charge, orbital, and lattice degrees of freedom in these systems. Various magnetic phenomena such as exchange bias, spin glass, memory effect, colossal magneto-resistance, etc. can be modified and controlled through antisite (B-site) disorder or controlling oxygen concentration of the material. By controlling oxygen concentration in SrFe0.5Co0.5O3 – δ (SFCO) (δ ∼ 0.3), we achieve intrinsic exchange bias effect with a large exchange bias field (∼1.482 Tesla) and giant coercive field (∼1.454 Tesla). Now we modified the B-site by introducing 10% iridium in the system. This modification give rise to the exchange bias field as high as 1.865 tesla and coercive field 1.863 tesla. Our work aims to investigate the effect of oxygen deficiency and B-site effect on exchange bias in oxide materials for potential technological applications. Structural characterization techniques including X-ray diffraction, scanning tunneling microscopy, and transmission electron microscopy were utilized to determine crystal structure and particle size. X-ray photoelectron spectroscopy was used to identify valence states of the ions. Magnetic analysis revealed that oxygen deficiency resulted in a large exchange bias due to a significant number of ionic mixtures. Iridium doping was found to break interaction paths, resulting in various antiferromagnetic and ferromagnetic surfaces that enhance exchange bias.

Keywords: coercive field, disorder, exchange bias, spin glass

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Authors: Aicha Bouhlala, Sabah Chettibi

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Doping CeO₂ with transition metals is an effective way of tuning its properties. In the present work, we have performed self-consistent ab-initio calculation using the full-potential linearized augmented plane-wave method (FP-LAPW), based on the density functional theory (DFT) as implemented in the Wien2k simulation code to study the structural, electronic, and magnetic properties of the compound Ce₁₋ₓCuₓO₂ (x=12.5%) fluorite type oxide and to explore the effects of dopant Cu in ceria. The exchange correlation potential has been treated using the Perdew-Burke-Eenzerhof revised of solid (PBEsol). In structural properties, the equilibrium lattice constant is observed for the compound, which exists within the value of 5.382 A°. In electronic properties, the spin-polarized electronic bandstructure elucidates the semiconductor nature of the material in both spin channels, with the compound was observed to have a narrow bandgap on the spin-down configuration (0.162 EV) and bandgap on the spin-up (2.067 EV). Hence, the doped atom Cu plays a vital role in increasing the magnetic moments of the supercell, and the value of the total magnetic moment is found to be 2.99438 μB. Therefore, the compound Cu-doped CeO₂ shows a strong ferromagnetic behavior. The predicted results propose the compound could be a good candidate for spintronics applications.

Keywords: Cu-doped CeO₂, DFT, Wien2k, properties

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Authors: Wenxin Mei, Jinhua Sun, Qingsong Wang

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The volume expansion of lithium-ion batteries is mainly induced by intercalation induced stress within the negative electrode, resulting in capacity degradation and even battery failure. Stress generation due to lithium intercalation into graphite particles is investigated based on an electrochemical-mechanical model in this work. The two-dimensional model presented is fully coupled, inclusive of the impacts of intercalation-induced stress, stress-induced intercalation, to evaluate the lithium concentration, stress generation, and displacement intra and inter-particle. The results show that the distribution of lithium concentration and stress exhibits an analogous pattern, which reflects the relation between lithium diffusion and stress. The results of inter-particle stress indicate that larger Von-Mises stress is displayed where the two particles are in contact with each other, and deformation at the edge of particles is also observed, predicting fracture. Additionally, the maximum inter-particle stress at the end of lithium intercalation is nearly ten times the intraparticle stress. And the maximum inter-particle displacement is increased by 24% compared to the single-particle. Finally, the effect of graphite particle arrangement on inter-particle stress is studied. It is found that inter-particle stress with tighter arrangement exhibits lower stress. This work can provide guidance for predicting the intra and inter-particle stress to take measures to avoid cracking of electrode material.

Keywords: electrochemical-mechanical model, graphite particle, lithium concentration, lithium ion battery, stress

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Authors: Mahsa Fathollahzadeh

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The quick advancement of nanotechnology necessitates the creation of innovative theoretical approaches to elucidate complex experimental findings and forecast novel capabilities of nanodevices. Therefore, over the past ten years, a difficult task in quantum chemistry has been comprehending electron and spin transport in molecular devices. This thorough evaluation presents a comprehensive overview of current research and its status in the field of molecular electronics, emphasizing the theoretical applications to various device types and including a brief introduction to theoretical methods and their practical implementation plan. The subject matter includes a variety of molecular mechanisms like molecular cables, diodes, transistors, electrical and visual switches, nano detectors, magnetic valve gadgets, inverse electrical resistance gadgets, and electron tunneling exploration. The text discusses both the constraints of the method presented and the potential strategies to address them, with a total of 183 references.

Keywords: chemistry, nanotechnology, quantum, molecule, spin

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Authors: H. Baltache, M. El Amine. Monir, R. Khenata, D. Rached, T. Seddik

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The first principles calculations based on the density functional theory (DFT) by using the full-potential linearized augmented plane wave (FP-LAPW) method within the generalized gradient approximation (GGA) in order to investigate the structural and electronic properties of Cd1-xVxS alloy at x = 0.25 in zincblende structure. For the structural properties, we have calculated the equilibrium lattice parameters, such as lattice constant, bulk modulus and first pressure derivatives of the bulk modulus. From the electronic structure, we obtain that Cd0.75V0.25S alloy is nearly half-metallic. The analysis of the density of states (DOS) curves allow to evaluate the spin-exchange splitting energies Δx(d) and Δx(pd) that are generated by V-3d states, where the effective potential for spin-down case is attractive than for spin-up case. Calculations of the exchange constants N0α (valence band) and N0β (conduction band) are served to describe the magnetic behavior of the compounds.

Keywords: first-principles calculations, structural properties, electronic properties

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Authors: Manasa Kalla, Narasimha Raju Chebrolu, Ashok Chatterjee

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We have studied the quantum transport properties of a single molecular transistor in the presence of an external magnetic field using the Keldysh Green function technique. We also used the Anderson-Holstein-Caldeira-Leggett Model to describe the single molecular transistor that consists of a molecular quantum dot (QD) coupled to two metallic leads and placed on a substrate that acts as a heat bath. The phonons are eliminated by the Lang-Firsov transformation and the effective Hamiltonian is used to study the effect of an external magnetic field on the spectral density function, Tunneling Current, Differential Conductance and Spin polarization. A peak in the spectral function corresponds to a possible excitation. In the presence of a magnetic field, the spin-up and spin-down states are degenerate and this degeneracy is lifted by the magnetic field leading to the splitting of the central peak of the spectral function. The tunneling current decreases with increasing magnetic field. We have observed that even the differential conductance peak in the zero magnetic field curve is split in the presence electron-phonon interaction. As the magnetic field is increased, each peak splits into two peaks. And each peak indicates the existence of an energy level. Thus the number of energy levels for transport in the bias window increases with the magnetic field. In the presence of the electron-phonon interaction, Differential Conductance in general gets reduced and decreases faster with the magnetic field. As magnetic field strength increases, the spin polarization of the current is increasing. Our results show that a strongly interacting QD coupled to metallic leads in the presence of external magnetic field parallel to the plane of QD acts as a spin filter at zero temperature.

Keywords: Anderson-Holstein model, Caldeira-Leggett model, spin-polarization, quantum dots

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Authors: Sara Kanzi, Izzet Sakalli

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The effect of Lorentz symmetry breaking (LSB) on the Hawking radiation of Schwarzschild-like black hole found in the bumblebee gravity model (SBHBGM) is studied in the framework of quantum gravity. To this end, we consider Hawking radiation spin-0 (bosons) and spin-12particles (fermions), which go in and out through the event horizon of the SBHBGM. We use the modified Klein-Gordon and Dirac equations, which are obtained from the generalized uncertainty principle (GUP) to show how Hawking radiation is affected by the GUP and LSB. In particular, we reveal that independent of the spin of the emitted particles, GUP causes a change in the Hawking temperature of the SBHBGM. Furthermore, we compute the semi-analytic greybody factors (for both bosons and fermions) of the SBHBGM. Thus, we reveal that LSB is effective on the greybody factor of the SBHBGM such that its redundancy decreases the value of the greybody factor. Our findings are graphically depicted.

Keywords: bumblebee gravity model, Hawking radiation, generalized uncertainty principle, Lorentz symmetry breaking

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Authors: R. Marandi, H. Shahrir, T. Nejad Ghaffar Borhani, M. Kamaruddin

Abstract:

In the present study, a steady state population balance model was developed to predict the polymer particle size distribution (PSD) in ethylene gas phase fluidized bed olefin polymerization reactors. The multilayer polymeric flow model (MPFM) was used to calculate the growth rate of a single polymer particle under intra-heat and mass transfer resistance. The industrial plant data were used to calculate the growth rate of polymer particle and the polymer PSD. Numerical simulations carried out to describe the influence of effective monomer diffusion coefficient, polymerization rate and initial catalyst size on the catalyst particle growth and final polymer PSD. The results present that the intra-heat and mass limitation is important for the ethylene polymerization, the growth rate of particle and the polymer PSD in the fluidized bed reactor. The effect of the agglomeration on the PSD is also considered. The result presents that the polymer particle size distribution becomes broader as the agglomeration exits.

Keywords: population balance, olefin polymerization, fluidized bed reactor, particle size distribution, agglomeration

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Authors: Florian Keipert, Hagen Schmitd

Abstract:

The size selective separation of different species in a microfluidic system is an actual task in biological or medical research. Former works dealt with the utilisation of the acoustic radiation force (ARF) caused by a plane travelling Surface Acoustic Wave (tSAW). In literature the ARF is described by a dimensionless parameter κ, depending on the wavelength and the particle diameter. To our knowledge research was done for values 0.2 < κ < 5.8 showing that the ARF is dominating the acoustic streaming force (ASF) for κ > 1.2. As a consequence the particle separation is limited by κ. In addition the dependence on the electrical power level was examined but only for κ > 1 pointing out an increased particle deflection for higher electrical power levels. Nevertheless a detailed study on the ASF and ARF especially for κ < 1 is still missing. In our setup we used a tSAW with a wavelength λ = 90 µm and 3 µm PS particles corresponding to κ = 0.3. Herewith the influence of the applied electrical power level on the particle deflection in a polydimethylsiloxan micro channel was investigated. Our results show an increased particle deflection for an increased electrical power level, which coincides with the reported results for κ > 1. Therefore particle separation is in contrast to literature also possible for lower κ values. Thereby the experimental setup can be generally simplified by a coordinated electrical power level for the specific particle size. Furthermore this raises the question of whether this particle deflection is caused only by the ARF as adopted so far or by the ASF or the sum of both forces. To investigate this fact a 0% - 24% saline solution was used and thus the mismatch between the compressibility of the PS particle and the working fluid could be changed. Therefore it is possible to change the relative strength between ARF and ASF and consequently the particle deflection. We observed a decreasing in the particle deflection for an increased NaCl content up to a 12% saline solution and subsequently an increasing of the particle deflection. Our observation could be explained by the acoustic contrast factor Φ, which depends on the compressibility mismatch. The compressibility of water is increased by the NaCl and the range of a 0% - 24% saline solution covers the PS particle compressibility. Hence the particle deflection reaches a minimum value for the accordance between compressibility of PS particle and saline solution. This minimum value can be estimated as the particle deflection only caused by the ASF. Knowing the particle deflection due to the ASF the particle deflection caused by the ARF can be calculated and thus finally the relation between both forces. Concluding, the particle deflection and therefore the size selective particle separation generated by a tSAW can be achieved for values κ < 1, simplifying actual setups by adjusting the electrical power level. Beyond we studied for the first time the relative strength between ARF and ASF to characterise the particle deflection in a microchannel.

Keywords: ARF, ASF, particle separation, saline solution, tSAW

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Authors: Ramin Javadzadeh

Abstract:

The particle swarm optimization are Meta heuristic optimization method, which are used for clustering and pattern recognition applications are abundantly. These algorithms in multimodal optimization problems are more efficient than genetic algorithms. A major drawback in these algorithms is their slow convergence to global optimum and their weak stability can be considered in various running of these algorithms. In this paper, improved Particle swarm optimization is introduced for the first time to overcome its problems. The fuzzy cellular automata is used for improving the algorithm efficiently. The credibility of the proposed approach is evaluated by simulations, and it is shown that the proposed approach achieves better results can be achieved compared to the Particle swarm optimization algorithms.

Keywords: cellular automata, cellular learning automata, local search, optimization, particle swarm optimization

Procedia PDF Downloads 605