Materials Literature
按标题、摘要、年份、主题和来源检索公开元数据。结果保留作者、摘要、分类与原始来源链接。
We report on a change in the valency of the Eu ions in cubic EuPd3 upon Ce substitution. The resultant compound Ce0.5Eu0.5Pd3 exhibits a mixed-valent state of Eu, where the valency differs from +3 observed in the case of EuPd3. This change in the valency also manifests in significant modifications of magnetic properti…
Except where reference is made to the work of others, the work described in this dissertation is my own or was done in collaboration with my advisory committee. This dissertation does not include proprietary or classified information.
When using density functional theory (DFT), generalized gradient approximation (GGA) functionals are often necessary for accurate modeling of important properties of biomolecules, including hydrogen-bond strengths and relative energies of conformers. We consider the calculations of forces using non-self-consistent (NS…
Abstract The spin‐Hamiltonian (SH) parameters (g ‐factors g∥, g⊥ and hyperfine structure constants A∥, A⊥) of the tetragonal Cu(H2O)62+ centres (which are caused by the static Jahn–Teller effect) in trigonal ZnMF6·6H2O (M = Si, Ti, Zr) crystals are calculated from two theoretical methods, the perturbation theory metho…
Abstract Cerium oxide thin films obtained by cathodic electrodeposition on 2024 aluminium alloy have been studied. The coatings, obtained with electrochemical deposition, offer an effective corrosion protection and require a lower deposition time when compared to chemical conversion coatings. The coatings were obtaine…
Light or electromagnetic wave scattered by a single sphere or a coated sphere has been considered as a classic Mie theory. There have been some further extensions that were made further based on the Mie theory. Recently, a closed-form analytical model of the scattering cross section of a single nanoshell has been cons…
The study presented in this paper involved characterizing the amplitude and frequency dependent stiffness and damping coefficients for oil-free metal mesh dampers weaved from several different types of materials. The material test matrix consisted of stainless steel 304, Inconel 600, copper, and nickel-titanium (NiTi)…
We show that any lightning return-stroke model with specified longitudinal current distribution can be expressed, using the appropriate continuity equation, in terms of two current components, propagation current and corona current. For lumped-current-source (LCS)-type (transmission-line-type) models, the actual coron…
Both experiment and numerical simulation of bird impact on aircraft windshield was studied. The finite element model of bird impact on the windshield was established to predict the damage initiation and propagation of the windshield after bird impact via the nonlinear finite element method, combined with the user-defi…
Lead selenide (PbSe), cadmium selenide (CdSe), and selenium (Se) nano- and microcrystals were synthesized by using respective metal acetate salts along with sodium selenite as the Se source in the presence of bovine serum albumen (BSA) as the capping/stabilizing agent. Aqueous phase hydrazine reduction at 85 °C produc…
Computational modeling of progressive failure processes and predictive strength analysis of textile composites gain fast growing scientific interest and practical importance. Having capabilities to accurately predict the damage initiation thresholds and ultimate failure loads for textile composites in various in-servi…
The synthesis and isolation of mono- and dithiolate-bridged Zn(mu-SR)(n)W(CO)(m) (where n = 1, m = 5; n = 2, m = 4) species from the dimeric N,N'-bis(2-mercaptoethyl)-1,4-diazacycloheptanezinc(II), [Zn-1'](2), and the monomeric [N-(3-thiabutyl)-N'-(3-thiapentaneoate)-1,5-diazacycloheptane]zinc(II), Zn-1'-Ac, are descr…
We report the synthesis, crystallization, and solid-state characterization of spiro-bis(3,7-dimethoxy-1,9-dioxophenalenyl) boron neutral radical 17; the radical is distinguished by its oxygen functionalization and we show that our strategy of oxygen substitution at the active positions of the phenalenyl units reduces…
Titanium fluorooxynitride (TiN x O y F z ) powder prepared by thermal treatment of NH 4 TiOF 3 with NH 3 or N 2 is examined as a photocatalyst for water oxidation to form molecular oxygen under visible light (λ > 420 nm). Nitridation of NH 4 TiOF 3 under NH 3 flow at 773 K for durations longer than 0.5 h results in th…
The synthesis and study of a novel thermosetting, blue photoluminescent, cyclolinear polycarbosilane (CLPCS) are reported. This cyclolinear polycarbosilane, in which disilacyclobutane (DSCB) rings alternate with trans -stilbene units (i.e., [−{ cyclo -Si(CH 3 )(CH 2 ) 2 Si(CH 3 )}−C 6 H 4 −CH═CH−C 6 H 4 −] n (S-CLPCS)…
Abstract Flexible, yet rigid! A ligand derived from glutamic acid generates chiral MOF architectures ranging from 1D to 2D that are organized in the crystal through a complex hierarchy of coordination and hydrogen bonds that include encapsulation of solvent molecules. The flexibility of the ligand backbone gives acces…
This work extends the scope of previous studies on the phase behavior of mixtures of ionic liquids with benzenes or its derivatives by determining the solid-liquid and liquid-liquid phase diagrams of mixtures containing an ionic liquid and a fluorinated benzene. The systems studied include 1-ethyl-3-methylimidazolium…
We investigated the effect of AlN nucleation layers (NLs) on the structural and electrical properties of N-face GaN grown on C-face 6H-SiC substrates by plasma-assisted molecular beam epitaxy. The GaN films were characterized by secondary ion mass spectroscopy, x-ray diffraction, and transistor electrical measurements…
The adsorption behavior of sulfur- versus oxygen-containing organic molecules, including ethanol, ethanethiol, diethyl ether, and diethyl sulfide, at the Ge(100)-2 x 1 surface was investigated using a combination of multiple internal reflection infrared (MIR-IR) spectroscopy and density functional theory (DFT). The re…
Scandate cathodes (BaxScyOz on W) are important thermionic electron emission materials whose emission mechanism remains unclear. Ab initio modeling is used to investigate the surface properties of both scandate and traditional B-type (Ba–O on W) cathodes. We demonstrate that the Ba–O dipole surface structure believed…