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Materials News: Interfacial chemistry and atomic arrangement of ZrO{sub 2} − La{sub 2/3}Sr{sub 1/3}MnO{sub 3} pillar-matrix structures
We studied ZrO{sub 2} − La{sub 2/3}Sr{sub 1/3}MnO{sub 3} pillar–matrix thin films which were found to show anomalous magnetic and electron transport properties. With the application of an aberration-corrected transmission electron microscope, interfacial chemistry, and atomic-arrangement of the system, especially of the pillar–matrix interface were revealed at atomic resolution. Minor amounts of Zr were found to occupy Mn positions within the matrix. The Zr concentration reaches a minimum near the pillar–matrix interface accompanied by oxygen vacancies. La and Mn diffusion into the pillar was revealed at atomic resolution and a concomitant change of the Mn valence state was observed.
Matrix structure evolution and thermo-mechanical properties of carbon fiber-reinforced Al{sub 2}O{sub 3}-SiC-C castable composites
Highlights: • Carbon fibers are formed in Al{sub 2}O{sub 3}-SiC-C castable composites under the action of nano Ni. • Starting growth temperature is 900 °C and growth mechanism agrees with V–S model. • The high temperature strength of composites can be increased by above 40%. • The thermal shock resistance can be enhanced by above 20%. - Abstract: The spalling and corrosion during the thermal cycles are the main causes of the damages observed in Al{sub 2}O{sub 3}-SiC-C castable composites that are used in molten-iron system. Using the catalyst of nano Ni and ball pitch in the matrix, Al{sub 2}O{sub 3}-SiC-C castable composites were prepared with the anti-oxidant addition of silicon. The results indicate that the high temperature of the Al{sub 2}O{sub 3}-SiC-C castable composites can be increased by above 42%, and the thermal shock resistance can be enhanced by above 20% because the ball pitch is carbonized and releases C{sub x}H{sub y} vapor, which can be pyrolized to carbon atoms and subsequently deposited into carbon fibers under the catalyst action. The starting temperature of carbon fiber growth is approximately 900 °C, and their diameter and aspect ratio can increase with the rising temperature. The in-situ generation of carbon fibers in Al{sub 2}O{sub 3}-SiC-C castable composites can significantly improve the fibers’ thermo-mechanical properties.
Recent results of nucleon structure & matrix element calculations
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Toward a QUBO-Based Density Matrix Electronic Structure Method
Density matrix electronic structure theory is used in many quantum chemistry methods to “alleviate” the computational cost that arises from directly using wave functions. Although density matrix based methods are computationally more efficient than wave function based methods, significant computational effort is involved. Because the Schrödinger equation needs to be solved as an eigenvalue problem, the time-to-solution scales cubically with the system size in mean-field type approaches such as Hartree–Fock and density functional theory and is solved as many times in order to reach charge or field self-consistency. We hereby propose and study a method to compute the density matrix by using a quadratic unconstrained binary optimization (QUBO) solver. This method could be useful to solve the problem with quantum computers and, more specifically, quantum annealers. Our proposed approach is based on a direct construction of the density matrix using a QUBO eigensolver. We explore the main parameters of the algorithm focusing on precision and efficiency. We show that, while direct construction of the density matrix using a QUBO formulation is possible, the efficiency and precision have room for improvement. Moreover, calculations performed with quantum annealing on D-Wave’s new Advantage quantum computer are compared with results obtained with classical simulated annealing, further highlighting some problems of the proposed method. Finally, we also suggest alternative methods that could lead to a more efficient QUBO-based density matrix construction.
Evading strength and ductility trade-off in an inverse nacre structured magnesium matrix nanocomposite
Mimicking nacre structure is an often-used strategy for developing materials which combine high strength and high toughness. Here, a novel strategy, named inverse nacre structure, is proposed where elongated and curled soft constituents are embedded in a matrix of hard constituent to form an ordered brick-and-mortar arrangement. This strategy is demonstrated in a particle reinforced metal matrix composite, using pure Mg as the soft phase and SiC nanoparticle reinforced Mg as the hard phase. In this work, the resulting nanocomposite yields high strength, and especially high tensile elongation which is five times that of the homogeneous counterpart. The superior comprehensive strengthening-toughening effect originates from the tailored inverse nacre structure which enables a stable microcrack-multiplication process by sufficiently promoting strain hardening so as to avoid any significant decrease in post-ultimate tensile strength. This strategy, while demonstrated here for the specific case of particle reinforced Mg, is not restricted to any particular material system but constitutes a generic pathway for the development of high-performance materials for engineering applications.
Compositions including nano-particles and a nano-structured support matrix and methods of preparation as reversible high capacity anodes in energy storage systems
The present invention relates to compositions including nano-particles and a nano-structured support matrix, methods of their preparation and applications thereof. The compositions of the present invention are particularly suitable for use as anode material for lithium-ion rechargeable batteries. The nano-structured support matrix can include nanotubes, nanowires, nanorods, and mixtures thereof. The composition can further include a substrate on which the nano-structured support matrix is formed. The substrate can include a current collector material.
Compositions including nano-particles and a nano-structured support matrix and methods of preparation as reversible high capacity anodes in energy storage systems
The present invention relates to compositions including nano-particles and a nano-structured support matrix, methods of their preparation and applications thereof. The compositions of the present invention are particularly suitable for use as anode material for lithium-ion rechargeable batteries. The nano-structured support matrix can include nanotubes, nanowires, nanorods, and mixtures thereof. The composition can further include a substrate on which the nano-structured support matrix is formed. The substrate can include a current collector material.
Electronic structure of a single-layer InN quantum well in a GaN matrix
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Theory of activated penetrant diffusion in viscous fluids and colloidal suspensions
We heuristically formulate a microscopic, force level, self-consistent nonlinear Langevin equation theory for activated barrier hopping and non-hydrodynamic diffusion of a hard sphere penetrant in very dense hard sphere fluid matrices. Penetrant dynamics is controlled by a rich competition between force relaxation due to penetrant self-motion and collective matrix structural (alpha) relaxation. In the absence of penetrant-matrix attraction, three activated dynamical regimes are predicted as a function of penetrant-matrix size ratio which are physically distinguished by penetrant jump distance and the nature of matrix motion required to facilitate its hopping. The penetrant diffusion constant decreases the fastest with size ratio for relatively small penetrants where the matrix effectively acts as a vibrating amorphous solid. Increasing penetrant-matrix attraction strength reduces penetrant diffusivity due to physical bonding. For size ratios approaching unity, a distinct dynamical regime emerges associated with strong slaving of penetrant hopping to matrix structural relaxation. A crossover regime at intermediate penetrant-matrix size ratio connects the two limiting behaviors for hard penetrants, but essentially disappears if there are strong attractions with the matrix. Activated penetrant diffusivity decreases strongly with matrix volume fraction in a manner that intensifies as the size ratio increases. We propose and implement a quasi-universal approach for activated diffusion of a rigid atomic/molecular penetrant in a supercooled liquid based on a mapping between the hard sphere system and thermal liquids. Calculations for specific systems agree reasonably well with experiments over a wide range of temperature, covering more than 10 orders of magnitude of variation of the penetrant diffusion constant.
Experimental test plan for material property evaluation of various Ceramic Matrix Composite structures in support of ASME Section III-5
Over recent years, ceramic matrix materials such as SiC–SiC and C–C have been gaining interest for use in fusion reactors, light water reactors (LWRs), and high-temperature reactors (HTRs). These materials are good candidates to operate in very high temperature and moderate to high radiation environments.
Colloidal Synthesis Path to 2D Crystalline Quantum Dot Superlattices
By combining colloidal nanocrystal synthesis, self-assembly, and solution phase epitaxial growth techniques, we developed a general method for preparing single dot thick atomically attached quantum dot (QD) superlattices with high-quality translational and crystallographic orientational order along with state-of-the-art uniformity in the attachment thickness. The procedure begins with colloidal synthesis of hexagonal prism shaped core/shell QDs (e.g., CdSe/CdS), followed by liquid subphase self-assembly and immobilization of superlattices on a substrate. Solution phase epitaxial growth of additional semiconductor material fills in the voids between the particles, resulting in a QD-in-matrix structure. The photoluminescence emission spectra of the QD-in-matrix structure retains characteristic 0D electronic confinement. Importantly, annealing of the resulting structures removes inhomogeneities in the QD–QD inorganic bridges, which our atomistic electronic structure calculations demonstrate would otherwise lead to Anderson-type localization. The piecewise nature of this procedure allows one to independently tune the size and material of the QD core, shell, QD–QD distance, and the matrix material. These four choices can be tuned to control many properties (degree of quantum confinement, quantum coupling, band alignments, etc.) depending on the specific applications. Lastly, cation exchange reactions can be performed on the final QD-in-matrix, as demonstrated herein with a CdSe/CdS to HgSe/HgS conversion.
Beyond Generalized Eigenvalues
Two analysis techniques, the generalized eigenvalue method (GEM) or Prony's method (PM), are commonly used to analyze statistical estimates of correlation functions produced in lattice quantum field theory calculations. GEM takes full advantage of the matrix structure of correlation functions but only considers individual pairs of time separations when much more data exists. PM can be applied to many time separations and many individual matrix elements simultaneously but does not fully exploit the matrix structure of the correlation function. We combine both these methods into a single framework based on matrix polynomials which we call block Prony method (BPM).
Beyond Generalized Eigenvalues in Lattice Quantum Field Theory
Two analysis techniques, the generalized eigenvalue method (GEM) or Prony's (or related) method (PM), are commonly used to analyze statistical estimates of correlation functions produced in lattice quantum field theory calculations. GEM takes full advantage of the matrix structure of correlation functions but only considers individual pairs of time separations when much more data exists. PM can be applied to many time separations and many individual matrix elements simultaneously but does not fully exploit the matrix structure of the correlation function. We combine both these methods into a single framework based on matrix polynomials. As these algebraic methods are well known for producing extensive spectral information about statistically-noisy data, the method should be paired with some information criteria, like the recently proposed Bayesean model averaging.
Response of intergrown microstructure to an electric field and its consequences in the lead-free piezoelectric bismuth sodium titanate
We investigate the R3c average structure and micro-structure of the ceramic Bi{sub 0.5}Na{sub 0.5}TiO{sub 3} (BNT) in situ under applied electric fields using diffraction techniques. Electron diffraction implies the presence of significant octahedral tilt twin disorder, corresponding to the existence of a fine scale intergrown microstructural (IGMS) 'phase' within the R3c rhombohedral average structure matrix. A careful neutron refinement suggests not only that the off-centre displacements of the cations relative to the oxygens in the R3c regions increases systematically on application of an electric field but also that the phase fraction of the IGMS regions increases systematically. The latter change in phase fraction on application of the electric field enhances the polar displacement of the cations relative to the oxygen anions and affects the overall strain response. These IGMS regions form local polar nano regions that are not correlated with one another, resulting in polarisation relaxation and strain behaviour observed in BNT-containing materials. - Graphical abstract: The intergrown microstructure at very fine scales within the R3c rhombohedral phase matrix of BNT, originating from octahedral tilt twinning disorder, will increase with respect to an external field. Highlights: Black-Right-Pointing-Pointer The existence of an intergrown microstructural 'phase' within the average structure matrix. Black-Right-Pointing-Pointer This phase fraction of the intergrown microstructural regions changes. Black-Right-Pointing-Pointer Such regions form local polar nano regions that are not correlated with one another.
A novel optical sensor for Pb 2+ detection based on in-situ formation of Ruddlesden-Popper phase (C 4 H 9 NH 3 ) 2 PbBr 4 perovskite
On account of the concentration sensitive photoluminescence (PL) property of the lead-based Ruddlesden-Popper (RP) phase perovskite material, a novel sensing mechanism for highly selective Pb 2+ detection based on the in-situ formation of highly emissive luminescence structure matrix (C 4 H 9 NH 3 ) 2 PbBr 4 has been demonstrated. The sensor exhibits high sensitivity and selectivity for detecting Pb 2+ in complex metal cations mixture solution. This research reports a novel type of sensor mechanism based on the in-situ formation of luminescent lead-based RP phase perovskite. Here, it paves the way for developing highly selective optical sensors for detecting heavy metal cations via their corresponding luminescence structure matrix.
HIV-1 matrix-tRNA complex structure reveals basis for host control of Gag localization
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