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。
Nanoparticles of NaAlH(4) have been infiltrated in nanoporous carbon aerogel with TiCl(3) nanoparticles in order to explore possible synergetic effects between nanoconfinement and a functionalized catalytic scaffold. Resorcinol formaldehyde carbon aerogels with an average pore size of 17 nm and total pore volume of 1.…
We formulate a linear response theory of the spin Seebeck effect, i.e., a spin voltage generation from heat current flowing in a ferromagnet. Our approach focuses on the collective magnetic excitation of spins, i.e., magnons. We show that the linear-response formulation provides us with a qualitative as well as quanti…
The properties of 3 nm-diameter silica nanoparticles with different surface chemistry were systematically investigated at the decane-water interface using molecular dynamics simulations. Our results show that the decane-water interfacial tension is not much influenced by the presence of the nanoparticles. The three-ph…
The main purpose of this work is to simulate two-phase flow in the form of immiscible displacement through anisotropic, three-dimensional (3D) discrete fracture networks (DFN). The considered DFNs are artificially generated, based on a general distribution function or are conditioned on measured data from deep geologi…
In this article we investigated surface of nanocrystals (NC) of uranium dioxide (UO2) using molecular dynamics (MD) under isolated (non-periodic) boundary conditions with the approximation of pair potentials and rigid ions. It is shown that a cubic shape of the model NCs is metastable and the stable equilibrium is rea…
During automotive painting, volatile organic compounds (VOCs) associated with the paint solvents are emitted to the atmosphere. Most VOC emissions come from spraying operations via the use of solvent-based paints, as the spraybooth air picks up gaseous solvent compounds and overspray paint materials. The VOCs consist…
Abstract The effects of process engineering in the fabrication of PHBV, PLA and their blends prepared by melt blending are studied. The elongation of an optimized blend can be improved by 148 and 250% over the virgin PHBV and PLA polymers, respectively. DSC shows that the two polymers are immiscible in blends of any c…
Intrinsic defects such as vacancies, interstitials, and anti-sites often introduce rich luminescent properties in II-VI semiconductor nanomaterials. A clear understanding of the dynamics of the defect-related excitons is particularly important for the design and optimization of nanoscale optoelectronic devices. In thi…
In this paper we examine the role of crystal chemistry factors in creating conditions for formation of magnetoelectric ordering in BiFeO3. It is generally accepted that the main reason of the ferroelectric distortion in BiFeO3 is concerned with a stereochemical activity of the Bi lone pair. However, the lone pair is s…
We study the system size dependence of the singlet-triplet excitation gap in the $S=1/2$ kagome-lattice Heisenberg antiferromagnet by numerical diagonalization. We successfully obtain a new result of a cluster of 42 sites. The two sequences of gaps of systems with even-number sites and that with odd-number sites are s…
Knowledge of the relative stabilities of alane (AlH(3)) complexes with electron donors is essential for identifying hydrogen storage materials for vehicular applications that can be regenerated by off-board methods; however, almost no thermodynamic data are available to make this assessment. To fill this gap, we emplo…
Solution derived La2Zr2O7 films have drawn much attention for potential applications as thermal barriers or low-cost buffer layers for coated conductor technology. Annealing and coating parameters strongly affect the microstructure of La2Zr2O7, but different film processing methods can yield similar microstructural fe…
Observations by in-situ transmission electron microscopy (TEM) reveal the changes in domains morphology in 0.885(Bi1/2Na1/2)TiO3-0.05(Bi1/2K1/2)TiO3-0.015(Bi1/2Li1/2)TiO3-0.05BaTiO3 ceramics. Evolution of the macroscopic ferroelectric domains has been observed at 25 oC to 180 oC. The ferroelectric domains and their wa…
The dependences of electrical conductivity of plasticized PVC films on mass fraction of plasticizer "A" and the film thickness are experimentally investigated. Non-monotonic dependence of conductivity on the concentration of plasticizer and strongly nonlinear dependence of the resistance of the film on its thickness a…
In this chapter, by using ab-initio molecular dynamics, we introduce the latest simulation results on two materials for flash memory devices: Ge2Sb2Te5 and Ge-Se-Cu-Ag. This chapter is a review of our previous work including some of our published figures and text in Cai et al. (2010) and Prasai & Drabold (2011) and al…
On the basis of our previous studies of magnetoelectric ordering of BiFeO3, TbMnO3, TbMn2O5 and BiMn2O5 we formulate the crystal chemistry criteria for the search of multiferroics and reveal potential multiferroics Pb2Cu(OH)4Cl2, Pb5Cr3F19, Mn(SeO3){\dot}H2O and BiPbSr2MnO6 each containing the ion with a lone pair.
Due to the limited rare-earth elements resources, ferrite magnets need to be improved drastically. Ideally, for a true hard magnet, the coercive field should be larger than the saturation magnetization, which is not yet realized for ferrites. Thus, an alternative can be found in making very fine grain ferrite magnets,…
The transformation theory of optics and acoustics is developed for the equations of linear anisotropic elasticity. The transformed equations correspond to non-unique material properties that can be varied for a given transformation by selection of the matrix relating displacements in the two descriptions. This gauge m…
By tuning the frontier orbital energies through selective halogenation of the periphery of the organic framework, new light harvesting electron acceptors based on boron subphthalocyanine chloride (SubPc) have been made. Planar heterojunction organic photovoltaics made using a Cl6-SubPc acceptor deliver an exceptionall…
We employ angle-resolved photoemission spectroscopy (ARPES) to investigate the electronic structures of two rotational variants of epitaxial, single-layer graphene on Ir(111). As grown, the more-abundant $R$0 variant is nearly charge neutral, with strong hybridization between graphene and Ir bands near the Fermi level…