1,055 research outputs found
Numerical Studies on the Magnetism of Fe-Ni-Mn Alloys in the Invar Region
By means of self-consistent semi-empirical LCAO calculations we study the
itinerant magnetism of (Fe_{0.65}Ni_{0.35})_{1-y} Mn_y alloys for y between 0
and 0.22 at T=0 K, neglecting only the transverse spin components. We find that
the magnetic behaviour is quite complicated on a local scale. In addition to
ferromagnetic behaviour, also metastable spin-glass-like configurations are
found. In the same approach, using a direct numerical calculation by the
Kubo-Formalism without any fit parameters, we also calculate the electrical
conductance in the magnetic state and find that the -dependence observed in
the experiments is well reproduced by our calculations, except of an overall
factor of rougly 5, by which our resistivities are too large.Comment: 12 pages (Latex, to be applied 2 times) + 13 figures (eps-files
Relationship between solidification microstructure and hot cracking susceptibility for continuous casting of low-carbon and high-strength low-alloyed steels: A phase-field study
© The Minerals, Metals & Materials Society and ASM International 2013Hot cracking is one of the major defects in continuous casting of steels, frequently limiting the productivity. To understand the factors leading to this defect, microstructure formation is simulated for a low-carbon and two high-strength low-alloyed steels. 2D simulation of the initial stage of solidification is performed in a moving slice of the slab using proprietary multiphase-field software and taking into account all elements which are expected to have a relevant effect on the mechanical properties and structure formation during solidification. To account for the correct thermodynamic and kinetic properties of the multicomponent alloy grades, the simulation software is online coupled to commercial thermodynamic and mobility databases. A moving-frame boundary condition allows traveling through the entire solidification history starting from the slab surface, and tracking the morphology changes during growth of the shell. From the simulation results, significant microstructure differences between the steel grades are quantitatively evaluated and correlated with their hot cracking behavior according to the Rappaz-Drezet-Gremaud (RDG) hot cracking criterion. The possible role of the microalloying elements in hot cracking, in particular of traces of Ti, is analyzed. With the assumption that TiN precipitates trigger coalescence of the primary dendrites, quantitative evaluation of the critical strain rates leads to a full agreement with the observed hot cracking behavior. © 2013 The Minerals, Metals & Materials Society and ASM International
Doping, density of states and conductivity in polypyrrole and poly(p-phenylene vinylene)
The evolution of the density of states (DOS) and conductivity as function of
well controlled doping levels in OC_1C_10-poly(p-phenylene vinylene)
[OC_1C_10-PPV] doped by FeCl_3 and PF_6, and PF_6 doped polypyrrole (PPy-PF_6
have been investigated. At a doping level as high as 0.2 holes per monomer, the
former one remains non-metallic, while the latter crosses the metal-insulator
transition. In both systems a similar almost linear increase in DOS as function
of charges per unit volume c* has been observed from the electrochemical gated
transistor data. In PPy-PF_6, when compared to doped OC_1C_10-PPV, the energy
states filled at low doping are closer to the vacuum level; by the higher c* at
high doping more energy states are available, which apparently enables the
conduction to change to metallic. Although both systems on the insulating side
show log(sigma) proportional to T^-1/4 as in variable range hopping, for highly
doped PPy-PF_6 the usual interpretation of the hopping parameters leads to
seemingly too high values for the density of states.Comment: 4 pages (incl. 6 figures) in Phys. Rev.
Model-based Comparison of Cell Density-dependent Cell Migration Strategies
Here, we investigate different cell density-dependent migration strategies. In particular, we consider strategies which differ in the precise regulation of transitions between resting and motile phenotypes. We develop a lattice-gas cellular automaton (LGCA) model for each migration strategy. Using a mean-field approximation we quantify the corresponding spreading dynamics at the cell population level. Our results allow for the prediction of cell population spreading based on experimentally accessible single cell migration parameters
On the structure of the energy distribution function in the hopping regime
The impact of the dispersion of the transport coefficients on the structure
of the energy distribution function for charge carriers far from equilibrium
has been investigated in effective-medium approximation for model densities of
states. The investigations show that two regimes can be observed in energy
relaxation processes. Below a characteristic temperature the structure of the
energy distribution function is determined by the dispersion of the transport
coefficients. Thermal energy diffusion is irrelevant in this regime. Above the
characteristic temperature the structure of the energy distribution function is
determined by energy diffusion. The characteristic temperature depends on the
degree of disorder and increases with increasing disorder. Explicit expressions
for the energy distribution function in both regimes are derived for a constant
and an exponential density of states.Comment: 16 page
{\it Ab initio} NMR chemical shifts and quadrupolar parameters for phases and their precursors
The Gauge-Including Projector Augmented Wave (GIPAW) method, within the
Density Functional Theory (DFT) Generalized Gradient Approximation (GGA)
framework, is applied to compute solid state NMR parameters for in
the , , and aluminium oxide phases and their gibbsite
and boehmite precursors. The results for well-established crystalline phases
compare very well with available experimental data and provide confidence in
the accuracy of the method. For -alumina, four structural models
proposed in the literature are discussed in terms of their ability to reproduce
the experimental spectra also reported in the literature. Among the considered
models, the structure proposed by Paglia {\it et al.} [Phys. Rev.
B {\bf 71}, 224115 (2005)] shows the best agreement. We attempt to link the
theoretical NMR parameters to the local geometry. Chemical shifts depend on
coordination number but no further correlation is found with geometrical
parameters. Instead our calculations reveal that, within a given coordination
number, a linear correlation exists between chemical shifts and Born effective
charges
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