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。
The mechanism of the initial stage of silicate oligomerization from solution is still not well understood. Here we use an off-lattice kinetic Monte Carlo (kMC) approach called continuum kMC to model silicate oligomerization in water solution. The parameters required for kMC are obtained from density functional theory…
Perovskite-type oxide materials with a general formula La 1− x A x Fe 1− y Co y O 3−δ, where A is an alkaline earth metal Sr or Ba, have been studied as cathode materials for catalytic reduction of oxygen in solid oxide fuel cells (SOFCs), as well as combustion catalysts. In this study, we use a combination of tempera…
Recent ab initio calculations without spin [P. Koskinen et al., Phys. Rev. Lett. 101, 115502 (2008)] predict that the zigzag edges of graphene should be reconstructed, albeit with an energy barrier to be overcome. After verifying that spin-polarized calculations give qualitatively the same result, we study the mechani…
Two new quaternary mixed metal oxide materials--InVTe(2)O(8) and InVSe(2)O(8)--have been synthesized, as crystals and pure bulk powders by standard solid-state reactions using In(2)O(3), V(2)O(5), and TeO(2) (or SeO(2)) as reagents. The crystal structures of the reported materials were determined using single-crystal…
Carbon nanotubes and graphene are outstanding materials of the 21st century with a broad spectrum of applications. However, major challenges are faced such as the intrinsically low solubility of both sp2 carbon allotropes. To overcome this hurdle the potential of noncovalent functionalization is summarized with a spec…
We study the patterns that short strands of single-stranded DNA form on the top graphene surface of graphite. We find that the DNA assembles into two distinct patterns, small spherical particles and elongated networks. Known interaction models based on DNA-graphene binding, hydrophobic interactions, or models based on…
Innermolecular motion in Na3AlH6 gives rise to a Lorentzian spectrum with a wavenumber-independent width of about 1 micro-eV at 180 deg C, which is probably due to rotation of AlH6 tetrahedra. There is no such quasielastic line in NaAlH4 or NaH. Based on this finding, time-resolved measurements on the neutron backscat…
The adsorption and dissociation of isolated water molecule on Zr(0001) surface are theoretically investigated for the first time by using density-functional theory calculations. Two kinds of adsorption configurations with almost the same adsorption energy are identified as the locally stable states, i.e., the flat and…
Molecular dynamics simulation is used to study the time-scales involved in the homogeneous melting of a superheated crystal. The interaction model used is an embedded-atom model for Fe developed in previous work, and the melting process is simulated in the microcanonical $(N, V, E)$ ensemble. We study periodically rep…
We have performed x-ray absorption spectroscopy (XAS) and x-ray magnetic circular dichroism (XMCD) studies of the diluted ferromagnetic semiconductor Zn(1-x)Cr(x)Te doped with iodine (I) or nitrogen (N), corresponding to electron or hole doping, respectively. From the shape of the Cr 2p absorption peak in the XAS spec…
The high-temperature ferromagnetism in Sr${}_{3}$YCo${}_{4}$O${}_{10+\ensuremath{\delta}}$ perovskite, whose origin has been the subject of considerable debate, has been studied by neutron powder diffraction and synchrotron x-ray diffraction measurements. Oxygen vacancy ordering creates a complex pattern of zigzag str…
The synthesis of nanoporous membranes based on different concepts and materials is a field of active research. This review focuses on the synthesis strategies, mesophase evolution mechanisms and potential applications of mesoporous materials confined within anodic alumina membranes (AAM). Following a rapid evolution o…
A SiO2/Si substrate modified by an octadecyltrimethoxysilane (OTMS) self-assembled monolayer is used to obtain high-quality graphene devices with low intrinsic doping level. The carrier mobility can reach 47 000 cm2 V−1 s−1. The findings will pave the way for approaching the intrinsic properties of supported graphene,…
We describe an approach to prepare co-continuous microstructured blends of polymers and nanoparticles by formation of a percolating network of particles within one phase of a polymer mixture undergoing spinodal decomposition. Nanorods or nanospheres of CdSe were added to near-critical blends of polystyrene and poly(vi…
Abstract Relaxor ferroelectrics are a prototypical example of ferroic systems in which interplay between atomic disorder and order parameters gives rise to emergence of unusual properties, including non‐exponential relaxations, memory effects, polarization rotations, and broad spectrum of bias‐ and temperature‐induced…
The detailed analysis of the structural variations of three GeO$_2$ and SiO$_2$ polymorphs ($α$-quartz, $α$-cristobalite, and rutile) under compression and expansion pressure is reported. First-principles total-energy calculations reveal that the rutile structure is the most stable phase among the phases of GeO$_2$, w…
We have studied magnetism in Ti(1-x)Co(x)O(2-δ) thin films with various x and δ by soft x-ray magnetic circular dichroism (XMCD) measurements at the Co L(2, 3) absorption edges. The estimated ferromagnetic moment by XMCD was 0.15-0.24 µ(B)/Co at the surface, while in the bulk it was 0.82-2.25 µ(B)/Co, which is in the…
A high-performance, microtubular solid oxide fuel cell is developed using an improved electrolyte/anode dual-layer hollow fiber fabricated via a novel coextrusion and co-sintering technique. The technique allows control over the porosity of the anode, resulting in an increase in the power output to almost double what…
The structural, electronic, optical, and vibrational properties of LiN(3) under high pressure have been studied using plane wave pseudopotentials within the generalized gradient approximation for the exchange and correlation functional. The calculated lattice parameters agree quite well with experiments. The calculate…
Simulated sliding between an oxidized silicon tip and surface over six decades of velocity using accelerated molecular dynamics reproduces the experimentally observed velocity dependence of the friction force. Unlike in the crystalline case, as increasing force is applied to the amorphous tip intermediate states arise…