Materials Literature
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Magnetic structures in an antiperovskite system, ${\mathrm{Mn}}_{3}{\mathrm{Cu}}_{1\ensuremath{-}x}{\mathrm{Ge}}_{x}\mathrm{N}$, with a large magnetovolume effect above $x=0.15$ have been studied by neutron powder diffraction measurement. The present neutron study revealed that not only a cubic crystal structure but a…
Thermal behaviors of wheat straw flour (WF) filled thermoplastic compositeswere measured applying the thermogravimetric analysis and differential scanningcalorimetry. Morphology and mechanical properties were also studied using scanningelectron microscope and universal testing machine, respectively. Presence of WF int…
Ab initio methods allow a more or less straightforward prediction of numerous physical properties of solids, but require the knowledge of their crystal structure. The evolutionary algorithm USPEX, developed by us in 2004-2006, enables reliable prediction of the stable crystal structure without relying on any experimen…
The authors have characterized the mechanical properties of carbon nanotube (CNT) reinforced copper nanocomposites which were fabricated with an innovative electrochemical co-deposition process. The mechanical strength of Cu/CNT nanocomposites is found to be more than three times greater than that of pure copper. The…
Abstract Diatoms are single‐celled microalgae with rigid walls (frustules) composed of amorphous silica. The intricate 3D microstructure of diatoms results in a high surface area formed by myriad pores and channels. The combination of the silica chemistry of the frustule coupled with the high surface area makes it par…
Practical hydrogen storage for mobile applications requires materials that exhibit high hydrogen densities, low decomposition temperatures, and fast kinetics for absorption and desorption. Unfortunately, no reversible materials are currently known that possess all of these attributes. Here we present an overview of ou…
Abstract Biocompatible, photostable, and multiplexing‐compatible surface‐enhanced Raman spectroscopic tagging materials have been developed that are composed of gold nanorod (GNR)‐embedded silica particles and organic Raman labels. GNR‐embedded silica particles were prepared with different surface coverage by the asse…
With their nanoscalar, superparamagnetic Gd(3+)-ion clusters (1 x 5 nm) confined within ultrashort (20-80 nm) single-walled carbon nanotube capsules, gadonanotubes are high-performance T1-weighted contrast agents for magnetic resonance imaging (MRI). At 1.5 T, 37 degrees C, and pH 6.5, the r1 relaxivity (ca. 180 mM(-1…
A series of compounds (cat)[V6O6(OCH3)8(calix)(CH3OH)] was obtained under anaerobic conditions and solvothermal reaction of VOSO4 with p-tert-butylcalix[4]arene (calix) in methanol using different types of bases (Et4NOH, NH4OH, pyridine, Et3N). All compounds contain the same polyoxo(alkoxo)hexavanadate anion [V6O6(OCH…
A first-principles-based approach is developed to study the dielectric response of paraelectric $\mathrm{Ba}\mathrm{Ti}{\mathrm{O}}_{3}$, as a function of frequency and temperature. Two different overdamped modes of comparable strengths are found to contribute to such response, in the $\ensuremath{\simeq}1--150\phanto…
We study the damage process of fiber bundles in a wedge-shape geometry which ensures a constant strain gradient. To obtain the wedge geometry we consider the three-point bending of a bar, which is modelled as two rigid blocks glued together by a thin elastic interface. The interface is discretized by parallel fibers w…
Molecular dynamics simulations of $3C\text{\ensuremath{-}}\mathrm{Si}\mathrm{C}$ have been performed as a function of pressure and temperature. These simulations treat both electrons and atomic nuclei by quantum mechanical methods. While the electronic structure of the solid is described by an efficient tight-binding…
We discuss an inverse approach for atomistic modeling of glassy materials. The focus is on structural modeling and electronic properties of hydrogenated amorphous silicon and glassy GeSe2 alloy. The work is based upon a new approach "experimentally constrained molecular relaxation (ECMR)". Unlike conventional approach…
Ab initio calculation of the electronic properties of materials is a major challenge for solid-state theory. Whereas 40 years' experience has proven density-functional theory (DFT) in a suitable form, e.g. local approximation (LDA), to give a satisfactory description when electronic correlations are weak, materials wi…
Recent molecular dynamics simulations have shown that a finite-length (5,5) boron nitride nanotube (BNNT) in contact with an aqueous reservoir has superior water permeation properties compared to a (5,5) carbon nanotube of similar diameter and length. In this work, by using density functional theory (DFT), we compute…
The electrochemical properties of β-type nickel (oxy)hydroxides Ni(OH) 2 and NiO(OH) are known to depend significantly on their structural features. In this work, these features are investigated by means of inelastic neutron scattering and infrared and Raman spectroscopies. Our experiments probe both inter- and intram…
In the last decade, transition-metal-doped ZnO has been intensively investigated as a route to room-temperature diluted magnetic semiconductors (DMSs). However, the origin for the reported ferromagnetism in ZnO-based DMS remains questionable. Possible options are diluted magnetic semiconductors, spinodal decomposition…
Magnetic properties of single crystals of the heterometallic complex [Cu(bpy)$_3$]$_2$[Cr(C$_2$O$_4$)$_3$]NO$_3\cdot $9H$_2$O (bpy = 2,2'-bipyridine) have been investigated. From the recorded EPR spectra, the spin-Hamiltonian parameters have been determined. The magnetization measurements have shown magnetic anisotrop…
A polaron model proposed as a possible mechanism for nonlinear conductance [Galperin M, Ratner M A, and Nitzan A 2005 Nano Lett. 5 125-30] is revisited with focus on the differences between the weak and strong molecule-lead coupling cases. Within the one-molecular level model we present an approximate expression for t…
We present an Adaptively Biased Molecular Dynamics (ABMD) method for the computation of the free energy surface of a reaction coordinate using non-equilibrium dynamics. The ABMD method belongs to the general category of umbrella sampling methods with an evolving biasing potential, and is inspired by the metadynamics m…