Materials Literature
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Various factors that affect metal-hydride phase stability are investigated from first principles. As a particular example, we consider hydride stability in the Ti-H system, exploring the role of configurational degrees of freedom, zero-point vibrational energy as well as coherency strains. The tetragonal $\ensuremath{…
Catch and release: Multivalent dendrons that have o-nitrobenzyl-linked spermine surface groups bind DNA efficiently by multivalent interactions. Cleavage of the o-nitrobenzyl groups from the dendron framework, with short UV irradiation, results in a rapid release of DNA, which can be attributed to dendron degradation…
Past work has shown that the generalized-stacking-fault surface energy (GSFE) curve, which represents the energy dependency of rigidly shearing an fcc crystal at a (111) plane along a $[\ensuremath{-}1\ensuremath{-}12]$ slip direction, can provide invaluable information on the nature of the dislocation activity in nan…
Liposomal and other nanocarrier based drug delivery vehicles can localize to tumours through passive and/or active targeting. Passively targeted liposomal nanocarriers accumulate in tumours via ‘leaky’ vasculature through the enhanced permeability and retention (EPR) effect. Passive accumulation depends upon the circu…
Nanocrystalline cobalt ferrite particles with the grain size of 8 nm were synthesized by using the co-precipitation technique and subsequently heat treated to obtain larger grain sizes. The effect of grain size, cation distribution, frequency and temperature on their dielectric properties has been studied. The dielect…
Spiders spin a diverse array of silk fibers that are predominately composed of repetitive proteins (spidroins) encoded by a gene family. Characterization of this gene family has focused on spidroins synthesized by the Araneomorphae (true spiders), whereas only a single sequence is known from the Mygalomorphae (tarantu…
Static magnetic susceptibility χ, ac susceptibility χ_{ac} and specific heat C versus temperature T measurements on polycrystalline samples of In2VO5 and χand C versus T measurements on the isostructural, nonmagnetic compound In2TiO5 are reported. A Curie-Wiess fit to the χ(T) data above 175 K for In2VO5 indicates fer…
We have examined whether the Co ions crystallographically substitute on the Ti sites in rutile and anatase Ti_{1-x}$Co$_{x}$O$_{2-delta}$ thin films that exhibit room-temperature ferromagnetism. Intensities of the x-ray Bragg reflection from the films were measured around the $K$-absorption-edge of Co. If the Co ions…
We study the influence of ferromagnetic and antiferromagnetic bond defects on the ground-state energy of antiferromagnetic spin chains. In the absence of translational invariance, the energy spectrum of the full Hamiltonian is obtained numerically, by an iterative modification of the power algorithm. In parallel, appr…
The extrinsic size effect in piezoresponse force microscopy of ferroelectric and piezoelectric thin films on nonpolar dielectric substrate with matching elastic properties is analyzed. Analytical expressions for effective piezoresponse, object transfer function components, and Rayleigh two-point resolution are obtaine…
The scaling behaviors of graphene nanoribbon (GNR) Schottky barrier field-effect transistors (SBFETs) are studied by self-consistently solving the nonequilibrium Green's function transport equation in an atomistic basis set with a 3-D Poisson equation. The armchair edge GNR channel shares similarities with a zigzag ca…
(Abridged, full abstract available in the text) The main goal of the study presented in this thesis was to perform in-situ investigations on deformation structures in plastically deformed polycrystalline copper at low degrees (<5%) of tensile deformation. Copper is taken as a model system for pure fcc metals. A novel…
Silver gets fat and thin: Ag nanoparticles photocatalytically deposited on rutile TiO2 single crystals exhibit multicolor photochromism. Under monochromatic visible light, particles resonant with the light are photoelectrochemically dissolved, and re-deposited on the TiO2 substrate or non-resonant particles. These siz…
We present a detailed treatment of dissipative quantum transport in carbon-nanotube field-effect transistors (CNT-FETs) using the nonequilibrium Green's function formalism. The effect of phonon scattering on the device characteristics of CNT-FETs is explored using extensive numerical simulation. Both intra- and interv…
A conducting scaffold of carbon nanotube architecture has been used to anchor ZnO nanoparticles. The interaction between functionalized carbon nanotubes (f-CNT) and photoexcited ZnO nanoparticles results in direct electron transfer between the two systems. The role of f-CNT in facilitating the charge collection and ch…
Three different special quasirandom structures (SQS) of the substitutional hcp $A_{1-x}B_x$ binary random solutions ($x=0.25$, 0.5, and 0.75) are presented. These structures are able to mimic the most important pair and multi-site correlation functions corresponding to perfectly random hcp solutions at those compositi…
The tetragonal layered compounds TbTiGe and ErTiGe order antiferromagnetically at 276 K and 39 K, respectively. Partial substitution of Mo for Ti in these two compounds modifies the magnetic interactions giving rise to a ferromagnetic ground state which results in an enhanced magnetocaloric effect. The magnetic entrop…
Hydrogenography optically monitors hydrogen ab- and desorption simultaneously on thousands of alloy compositions under exactly the same experimental conditions. In this way the hydride-formation enthalpy map of the Mg–Ni–Ti–H system is determined from a compositional gradient thin film. The figure shows that the regio…
Structural phase stability, electronic structure, optical properties, and high-pressure behavior of polytypes of ${\mathrm{In}}_{2}{\mathrm{O}}_{3}$ in three space group symmetries $I{2}_{1}3$, $Ia\overline{3}$, and $R\overline{3}$ are studied by first-principles density-functional calculations. From structural optimi…
Elastomeric networks are increasingly being investigated for a variety of biomedical applications including drug delivery and tissue engineering. However, in some cases, their preparation requires the use of harsh processing conditions (e.g., high temperature), which limits their biomedical application. Herein, we dem…