Materials Literature
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The heat of formation of Fe–Cr alloys undergoes an anomalous change of sign at small Cr concentrations. This observation raises the question as to whether there are intermetallic phases present in this composition range. Here, we report the discovery of several long-range ordered structures that represent ground state…
Over the last years, several experimental and theoretical studies of diffusion kinetics on the nanoscale have shown that the time evolution (x∝tkc) differs from the classical Fickian law (kc=0.5). However, all work was based on crystalline samples or models, so far. In this letter, we report on the diffusion kinetics…
Low-energy atomic impacts on the Ag(110) surface are investigated by molecular dynamics simulations based on reliable many-body semiempirical potentials. Trajectory deflections (steering) caused by the atom-surface interaction are observed, together with impact-following, transient-mobility effects. Such processes are…
Anomalous Values of Debye temperature have been obtained from Lamb Mossbauer factor measurements of Ge-Se-Ag glasses. We show that this anomaly may arise due to the presence of anharmonic potential at the high spin ferrous site. In this paper, we use q Lamb Mossbauer factor and anharmonic Lamb Mossbauer factor to stud…
By using a first-principles method employing the local density approximation plus Hubbard parameter approach, we study point defects in NiO and interactions between them. The defect states associated with nickel or oxygen vacancies are identified within the energy gap. It is found that nickel vacancies introduce shall…
The use of nanoindentation to determine nanomechanical properties of mineralized tissues has been investigated extensively. A detailed, critical, and comprehensive review of this literature is the subject of the present work. After stating the motivation for the review, a succinct presentation of the challenges, advan…
Exchange-bias (EB) phenomena have been observed in the ${L}_{0.5}{\mathrm{Sr}}_{0.5}\mathrm{Mn}{\mathrm{O}}_{3}$ ($L=\mathrm{Y}$, ${\mathrm{Y}}_{0.5}{\mathrm{Sm}}_{0.5}$, and ${\mathrm{Y}}_{0.5}{\mathrm{La}}_{0.5}$)-type manganites showing cluster-glass-like and spin-glass-like behavior. The field cooled magnetic hyst…
When a bilayer of graphene is placed in a suitably configured field effect device, an asymmetry gap can be generated and the carrier concentration made different in each layer. This provides a tunable semiconducting gap, and the valence and conductance bands no longer meet at the two Dirac points of the graphene Brill…
A practical electronic structure method in which a two-body functional is the fundamental variable is constructed. The basic formalism of our method is equivalent to Hartree-Fock density matrix functional theory [M. Levy in {\it Density Matrices and Density Functionals}, Ed. R. Erdahl and V. H. Smith Jr., D. Reidel, (…
Simulation studies are undertaken for the system Ag/Au(100) by means of grand canonical Monte Carlo applied to a large lattice system. The interactions are calculated using the embedded atom model. The formation of adsorbed Ag phases of low dimensionality on Ag(100) is investigated and the influence of surface defects…
Large-scale molecular dynamics simulations are increasingly applied to the study of wetting dynamics. They have the advantage of being able not only to model the macroscopic world with reasonable accuracy, but also to reveal details at the microscopic level. Here we review the principles of modeling, using molecular d…
Tb 3 + – Yb 3 + codoped transparent oxyfluoride glass ceramics containing CaF2 nanocrystals were synthesized. The formation of CaF2 nanocrystals in the glass ceramics was confirmed by x-ray diffraction and high resolution transmission electron microscopy. The incorporation of Tb3+ and Yb3+ into CaF2 nanocrystal lattic…
Crystalline morphology of electrospun polymeric nanofibers strongly influences the mechanical properties. In this study, electrospun polycaprolactone nanofibers with smaller diameters that are produced from dilute polymer solutions have a higher degree of molecular orientation, crystallinity, stiffness, and strength,…
Nanocomposites with constituent sizes of <50nm are considered as a promising approach to enhance the figure of merit of bulk thermoelectric materials. A simple route involving hydrothermal synthesis and hot pressing was used in this work to prepare Bi2Te3∕Sb2Te3 bulk nanocomposites. It is shown that the composi…
Bi Fe O 3 thin films have been deposited on (001) SrTiO3 substrates by adsorption-controlled reactive molecular-beam epitaxy. For a given bismuth overpressure and oxygen activity, single-phase BiFeO3 films can be grown over a range of deposition temperatures in accordance with thermodynamic calculations. Four-circle x…
We discuss in this review how the roughness of a solid impacts its wettability. We see in particular that both the apparent contact angle and the contact angle hysteresis can be dramatically affected by the presence of roughness. Owing to the development of refined methods for setting very well-controlled micro- or na…
Two atomic models of non-stoichiometric metal diborides M$_{1-x}$B$_2$ are now assumed: (i) the presence of cation vacancies and (ii) the presence of 'super-stoichiometric' boron which is placed in cation vacancy site. We have performed first principle total energy calculations using the VASP-PAW method with the gener…
We have performed accurate ab initio total energy calculations using the full-potential linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation (GGA) for the exchange-correlation potential to systematically investigate elastic properties of 18 stable, meta-stable and hypothetical h…
We report on the nano-electron beam assisted fabrication of atomically sharp iron-based tips and on the creation of a nano-soldering iron for nano-interconnects using Fe-filled multiwalled carbon nanotubes (MWCNTs). High energy electron beam machining has been proven a powerful tool to modify desired nanostructures fo…
Amphiphilic cyclodextrins (CDs) modified in the upper rim with thiohexyl groups and in the lower rim with oligoethylene amino (SC 6 NH 2 ) or oligoethylene hydroxyl groups (SC 6 OH) can bind gold colloids, yielding Au/CD particles with an average hydrodynamic radius ( R H ) of 2 and 25 nm in water solution. The system…