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。
Shape memory alloys (SMAs) are characterized by unique superelastic behaviour which enables the material to recover its original shape after experiencing large deformations. This phenomenon provides ideal recentring capabilities which can be used in the passive control of structures subjected to earthquakes. However i…
Abstract At low temperatures, helium atoms diffuse primarily by an interstitial mechanism due to the lower activation energy. Using a modified analytic embedded‐atom model (MAEAM) and the molecular dynamics method, a study of the interstitial diffusion for helium atoms in perfect nickel and palladium was performed. Co…
Iron ludwigite exhibits a superstructure between 283 and 144 K. Anomalies in its transport properties are due to a structural transition related to a charge-ordering phenomenon in the low-dimensional structure. This ordering produces a commensurate transversal charge density wave in the system. To understand these str…
We have carried out molecular-dynamics simulations on fully flexible all-atom models of the protein lysozyme immersed in trehalose, an effective biopreservative, with the purpose of exploring the nature and extent of the dynamical coupling between them. Our study shows a strong coupling over a wide range of temperatur…
Solid-state self-quenching processes of highly efficient Ir(III) phosphorescent emitters are investigated by the measurement of thin film photoluminescence quantum efficiency and transient lifetime as a function of doping concentration in a host matrix. The radiative decay rate constant is found to be independent from…
Abstract In this paper we study the possibility to control the size of iron oxide (Fe 3 O 4 ) nanoparticles by the microemulsion technique. We used a water‐in‐oil reverse microemulsion system with n‐hexadecil trimethylammonium bromide (CTAB) as a cationic surfactant, n‐butanol as a co‐surfactant, n‐hexanol as a contin…
All the possible parallelism conditions associated with low-index crystallographic planes and directions in face- and body-centred cubic crystals are enumerated in terms of their minimum angle–axis misorientations. These include the Kurdjumov–Sachs (K-S), Nishiyama–Wassermann (N-W) and Pitsch orientation relationships…
Intergranular crack formation in a cylindrical bicrystalline Ni nanowire containing a negative wedge disclination is studied via continuum mechanics and atomistic simulations. The continuum theory predicts a critical disclination strength above which the disclination is unstable and an equilibrium crack can grow from…
We use molecular dynamics to simulate experiments where a symmetric binary fluid mixture (AB), confined between walls that preferentially attract one component (A), is quenched from the one-phase region into the miscibility gap. Surface enrichment occurs during the early stages, yielding a B-rich mixture in the film c…
A new complex (1) of Prussian blue analogue with the composition of K0.2Mn1.4Cr(CN)6 x 6H2O was prepared and characterized structurally as well as magnetically. The crystal structure of complex 1 was determined by X-ray diffraction analysis. The results indicate that complex 1 consists of a 3D cubic lattice similar to…
Single-walled carbon nanotubes are covalently functionalized by conjugated polyacetylenes through their cyclization reactions with poly(1-phenyl-1-alkyne) and poly(diphenylacetylene) derivatives carrying azido functional groups at the ends of their alkyl pendants. The resultant polyene nanotube addends are soluble in…
We present a detailed account of the physics of vanadium sesquioxide $({\mathrm{V}}_{2}{\mathrm{O}}_{3})$, a benchmark system for studying correlation-induced metal-insulator transition(s). Based on a detailed perusal of a wide range of experimental data, we stress the importance of multiorbital Coulomb interactions i…
Multifunctional carbon nanofibers (CNFs, see picture), fabricated by a simple electrospinning method, show not only outstanding conductive and magnetic but also superhydrophobic characteristics, which make these materials attractive for the application as corrosive protection and electromagnetic shielding coating. The…
We have investigated experimentally and theoretically the phonon-dispersion curves along the $\overline{\ensuremath{\Gamma}}\text{\ensuremath{-}}\overline{M}$ axis in two-dimensional surface Brillouin zones of the stable and metastable $\mathrm{B}{\mathrm{C}}_{3}$ honeycomb sheets with different lattice constants. Mos…
The compound ${\mathrm{Nd}}_{7}{\mathrm{Rh}}_{3}$, crystallizing in the ${\mathrm{Th}}_{7}{\mathrm{Fe}}_{3}$-type hexagonal structure, was previously known to exhibit two magnetic transitions, one at $32\phantom{\rule{0.3em}{0ex}}\mathrm{K}$ and the other at $10\phantom{\rule{0.3em}{0ex}}\mathrm{K}$ (in a zero magneti…
In our ongoing investigations of heteropolyniobate chemistry, a phase featuring decorated, A-type trivacant alpha-Keggin ions linked by their charge-balancing sodium cations has been isolated and structurally characterized. This is the first heteropolyniobate reported that has a true lacunary structure type. Na15[(PO2…
Electronic absorption spectra of six porphyrin-like photosensitizers, porphyrin, chlorin, bacteriochlorin, pheophytin a, porphyrazin, and texaphyrin, have been calculated within the time-dependent DFT framework (TDDFT) in conjunction with the PBE0 hybrid functional. Energetic and orbital aspects are discussed by compa…
Epidermal growth factor (EGF)-conjugated copolymer micelles were prepared from a mixture of diblock copolymers of methoxy poly(ethylene glycol)-block-poly(delta-valerolactone) (MePEG-b-PVL) and EGF-PEG-b-PVL for targeted delivery to EGF receptor (EGFR)-overexpressing cancers. The block copolymers and functionalized bl…
The systematic comparison of the atomic structure of solid compounds has become an important task in crystallography, chemistry, physics and materials science, in particular in the context of structure prediction and structure determination of crystalline solids. In this work, an efficient and robust algorithm for the…
A relationship between conformation and photophysics of poly[2-methoxy-5-(2‘-ethylhexoxy)- p -phenylenevinylene] (MEH−PPV) in dilute solution was investigated by utilizing UV/vis absorption, excitation, and emission spectroscopy. By tuning polymer−solvent interactions, a control of conjugation length which relates to…