Materials Literature
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A nonlinear structural mechanics based approach for modeling the structure and the deformation of single-wall and multiwall carbon nanotubes (CNTs) is presented. Individual tubes are modeled using shell finite elements, where a specific pairing of elastic properties and mechanical thickness of the tube wall is identif…
First principles calculations using density functional theory were carried out to obtain the geometrical properties and the radial breathing mode (RBM) frequency of 40 different single-walled carbon nanotubes with small diameter. Fourteen chiral nanotubes with diameters less than 0.8 nm were considered, for which the…
Ewald summation expressions are derived for the energy, interatomic forces, pressure tensor, electric fields, and electric field gradients in a periodic computer simulation system of molecules with charges, induced dipoles, and quadrupoles. The full expressions including quadrupolar multipole interactions are given; t…
The dielectric and structural properties of Bi(GaxFe1−x)O3–PbTiO3 (BGF–PT) crystalline solutions have been investigated. Studies have focused on phase-pure perovskite materials. With increasing Ga content, we have found: (i) a coexistence of tetragonal and rhombohedral ferroelectric phases; (ii) a multicell perovskite…
Helium atoms or hydrogen molecules are believed to be strongly bound within the interstitial channels (between three carbon nanotubes) within a bundle of many nanotubes. The effects on adsorption of a nonuniform distribution of tubes are evaluated. The energy of a single particle state is the sum of a discrete transve…
A design concept for nanowire-based sensors and arrays is described. The fabrication technique involves electrodeposition to directly grow nanowires between patterned thin film contact electrodes. To prove our concept, we have electrodeposited 1-mm diameter Pd single wires and small arrays. To demonstrate nanowire sen…
Hardness and fracture toughness of Dy-123 single-domains were studied by Vickers micro-indentation. A significant anisotropy of the mechanical properties was observed. Hardness tests give higher values when performed in (001) planes rather than in planes parallel to the c-axis. Moreover cracks pattern around the inden…
We present a first principle study of the electron-phonon (e-p) interaction at the Be(0001) surface. The real and imaginary part of the e-p self energy are calculated for the surface state in the binding energy range from the $\barΓ$ point to the Fermi level. Our calculation shows an overall good agreement with severa…
EuB$_6$ is a magnetic semiconductor in which defects introduce charge carriers into the conduction band with the Fermi energy varying with temperature and magnetic field. We present experimental and theoretical work on the electronic magnetotransport in single-crystalline EuB$_6$. Magnetization, magnetoresistance and…
Substitutions in the Mn sublattice of antiferromagnetic, charge, and orbitally ordered manganites was recently found to produce intriguing metamagnetic transitions consisting of a succession of sharp magnetization steps separated by plateaus. The compounds exhibiting such features can be divided into two categories, d…
We have synthesized a Ba6Ge25 clathrate, substituting 3 Ge per formula unit by Fe. This chiral clathrate has Ge sites forming a framework of closed cages and helical tunnel networks. Fe atoms randomly occupy these sites, and exhibit high-spin magnetic moments. A ferromagnetic transition is observed with Tc=170 K, the…
Ferromagnetic ${\mathrm{Ni}}_{2}\mathrm{MnGa}$ has unique magnetoelastic properties. These are investigated by detailed computational studies of the phonon-dispersion curves for the non-modulated cubic ${\mathrm{L}2}_{1}$ and tetragonal structures. For the ${\mathrm{L}2}_{1}$ structure, a complete softening of the tra…
Molecular dynamics (MD) simulations of crystalline poly(ethylene oxide) (PEO) have been carried out in order to study its vibrational properties. The vibrational density of states has been calculated using a normal mode analysis (NMA) and also through the velocity autocorrelation function of the atoms. Results agree w…
A perfect two-dimensional porous alumina photonic crystal with 500 nm interpore distance was fabricated on an area of 4 cm2 via imprint methods and subsequent electrochemical anodization. By comparing measured reflectivity with theory, the refractive indices in the oxide layers were determined. The results indicate th…
Graphite is a layered material that is very flexible, in which each layer is able to curve in order to form cages, nanotubes, nanocoils, nanocones, etc. In this paper, we demonstrate that various synthetic routes are capable of producing graphite-like nanomaterials with fascinating electronic and mechanical properties…
Results of torsional oscillation tests are reported that were performed at the temperature T=230C on melts of a hybrid nanocomposite consisting of isotactic polypropylene reinforced with 5 wt.% of montmorillonite clay. Prior to mechanical testing, specimens were annealed at temperatures ranging from 250 to 310C for va…
Motivated by the observed thickness-scaling of the coercive field in ferroelectric films over five decades, we develop a statistical approach towards understanding the conceptual underpinnings of this behavior. Here the scaling exponent is determined by the field-dependence of a known and measured quantity, the nuclea…
We report measurements and analysis of the magnetic critical phenomena in a single crystal of ${\mathrm{La}}_{0.875}{\mathrm{Sr}}_{0.125}{\mathrm{MnO}}_{3}.$ The critical exponents associated with the ferromagnetic transition have been determined from ac susceptibility and dc magnetization data. Techniques like the Ko…
The synthesis, X-ray structures, and magnetic behavior of two new, three-dimensional compounds [W(IV)[(mu-CN)(4)Co(II)(H(2)O)(2)](2).4H(2)O](n) (1) and [[W(V)(CN)(2)](2)[(mu-CN)(4)Co(II)(H(2)O)(2)](3).4H(2)O](n) (2) are presented. Compound 1 crystallizes in the tetragonal system, space group I4/m with cell constants a…
The optical properties of perovskite barium titanate in the core-level spectra are investigated by the first principles under scissor approximation. There are nine peaks at the curve of the imaginary part of dielectric function. The optical spectra are assigned to interband contribution from O 2p valence bands to Ti 3…