Materials Literature
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This paper presents exact, analytical solutions for the transverse vibration of simply supported nanobeams subjected to an initial axial force based on nonlocal elasticity theory. Classical continuum theory is inherently size independent while nonlocal elasticity exhibits size dependence. The latter has significant ef…
Periodic DFT calculations of the structure of (101), (100), (001), and (112) anatase faces and of the vibrational properties of CO adsorbed on them at two coverages allow assigning the main features of FTIR spectra of CO adsorbed at 60 K on highly dehydroxylated anatase nanocrystals. It is shown that the combination o…
Functional photoluminescent materials are emerging as a fascinating subject with versatile applicability. In this work, luminescent organic-inorganic hybrid hydrogels are facilely designed through supramolecular self-assembly of sodium cholate, and lanthanide ions such as Eu(3+), Tb(3+), and Eu(3+)/Tb(3+). Fluorescenc…
In this work, the hemocompatibility of PEGylated poly(vinylidene fluoride) (PVDF) microporous membranes with varying grafting coverage and structures via plasma-induced surface PEGylation was studied. Network-like and brush-like PEGylated layers on PVDF membrane surfaces were achieved by low-pressure and atmospheric p…
Fe${}_{3}$Si is a ferromagnetic material with possible applications in magnetic tunnel junctions. When doped with Mn, the material shows a complex magnetic behavior, as suggested by older experiments. We employed the Korringa-Kohn-Rostoker Green-function method within density-functional theory in order to study the al…
Epitaxial films of heavy fermion CeCu2Ge2 and CeFe2Ge2 are grown on DyScO3 and MgO substrates using molecular beam epitaxy. The growth begins via island nucleation leading to a granular morphology. The grains grow flat with c-axis orientation after nucleating, as indicated by in-situ reflection high energy electron di…
The effects of hydrogen (H${}_{2}$) and deuterium (D${}_{2}$) absorption were studied in two Co/Pd multilayers with perpendicular magnetic anisotropy (PMA) using polarized neutron reflectivity (PNR). PNR was measured in an external magnetic field $H$ applied in the plane of the sample with the magnetization $M$ confin…
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…