Ab-initio simulation and experimental validation of beta-titanium alloys

In this progress report we present a new approach to the ab-initio guided bottom up design of beta-Ti alloys for biomedical applications using a quantum mechanical simulation method in conjunction with experiments. Parameter-free density functional theory calculations are used to provide theoretical guidance in selecting and optimizing Ti-based alloys with respect to three constraints: (i) the use of non-toxic alloy elements; (ii) the stabilization of the body centered cubic beta phase at room temperature; (iii) the reduction of the elastic stiffness compared to existing Ti-based alloys. Following the theoretical predictions, the alloys of interest are cast and characterized with respect to their crystallographic structure, microstructure, texture, and elastic stiffness. Due to the complexity of the ab initio calculations, the simulations have been focused on a set of binary systems of Ti with two different high melting bcc metals, namely, Nb and Mo. Various levels of model approximations to describe mechanical and thermodynamic properties are tested and critically evaluated. The experiments are conducted both, on some of the binary alloys and on two more complex engineering alloy variants, namely, Ti-35wt.%Nb-7wt.%Zr-5wt.%Ta and a Ti-20wt.%Mo-7wt.%Zr-5wt.%Ta.Comment: 23 pages, progress report on ab initio alloy desig

Industries and the bank lending effects of bank credit demand and monetary policy in Germany

This paper presents evidence on the industry effects of bank lending in Germany and identifies the industry effects of bank lending associated with changes in monetary policy and industryspecific bank credit demand. To this end, we estimate individual bank lending functions for 13 manufacturing and non-manufacturing industries and five banking groups using quarterly bank balance sheet and bank lending data for the period 1992:1-2002:4. The evidence from dynamic panel data models shows that industry-specific bank lending growth predominantly responds to changes in industry-specific bank credit demand rather than to changes in monetary policy. In fact, conclusions regarding the bank lending effects of monetary policy are very sensitive to the choice of industry. The empirical results lend strong support to the existence of industry effects of bank lending. Because industries are a prominent source of variation in the bank lending effects of bank credit demand and monetary policy, the paper concludes that the industry composition of bank credit portfolios is an important determinant of bank lending growth and monetary policy effectiveness. --Monetary policy transmission,credit channel,industry structure,dynamic panel data

Nanoscale austenite reversion through partitioning, segregation, and kinetic freezing: Example of a ductile 2 GPa Fe-Cr-C steel

Austenite reversion during tempering of a Fe-13.6Cr-0.44C (wt.%) martensite results in an ultrahigh strength ferritic stainless steel with excellent ductility. The austenite reversion mechanism is coupled to the kinetic freezing of carbon during low-temperature partitioning at the interfaces between martensite and retained austenite and to carbon segregation at martensite-martensite grain boundaries. An advantage of austenite reversion is its scalability, i.e., changing tempering time and temperature tailors the desired strength-ductility profiles (e.g. tempering at 400{\deg}C for 1 min. produces a 2 GPa ultimate tensile strength (UTS) and 14% elongation while 30 min. at 400{\deg}C results in a UTS of ~ 1.75 GPa with an elongation of 23%). The austenite reversion process, carbide precipitation, and carbon segregation have been characterized by XRD, EBSD, TEM, and atom probe tomography (APT) in order to develop the structure-property relationships that control the material's strength and ductility.Comment: in press Acta Materialia 201

Profile blunting and flow blockage in a yield stress fluid: A molecular dynamics study

The flow of a simple glass forming system (a 80:20 binary Lennard-Jones mixture) through a planar channel is studied via molecular dynamics simulations. The flow is driven by an external body force similar to gravity. Previous studies show that the model exhibits both a static [Varnik et al. J. Chem. Phys. 120, 2788 (2004)] and a dynamic [F. Varnik and O. Henrich Phys. Rev. B 73, 174209 (2006)] yield stress in the glassy phase. \blue{These observations are corroborated by the present work, where we investigate how the presence of a yield stress may affect the system behavior in a Poiseuille-type flow geometry.} In particular, we observe a blunted velocity profile across the channel: A relatively wide region in the channel center flows with a constant velocity (zero shear rate) followed by a non linear change of the shear rate as the walls are approached. The observed velocity gradients are compared to those obtained from the knowledge of the shear stress across the channel and the flow-curves (stress versus shear rate), the latter being determined in our previous simulations of homogeneous shear flow. Furthermore, using the value of the (dynamic) yield stress known from previous simulations, we estimate the threshold body force for a complete arrest of the flow. Indeed, a blockage is observed as the imposed force falls below this threshold value. Small but finite shear rates are observed at stresses above the dynamic but below the static yield stress. We discuss the possible role of the \blue{stick-slip like motion} for this observation.Comment: 22 pages, 8 figure

Viscous coalescence of droplets: a Lattice Boltzmann study

The coalescence of two resting liquid droplets in a saturated vapor phase is investigated by Lattice Boltzmann simulations in two and three dimensions. We find that, in the viscous regime, the bridge radius obeys a t^{1/2}-scaling law in time with the characteristic time scale given by the viscous time. Our results differ significantly from the predictions of existing analytical theories of viscous coalescence as well as from experimental observations. While the underlying reason for these deviations is presently unknown, a simple scaling argument is given that describes our results well.Comment: 12 pages, 10 figures; as published in Phys. Fluid

Site-selective protein modification via disulfide rebridging for fast tetrazine/trans-cyclooctene bioconjugation

An inverse electron demand Diels–Alder reaction between tetrazine and trans-cyclooctene (TCO) holds great promise for protein modification and manipulation. Herein, we report the design and synthesis of a tetrazine-based disulfide rebridging reagent, which allows the site-selective installation of a tetrazine group into disulfide-containing peptides and proteins such as the hormone somatostatin (SST) and the antigen binding fragment (Fab) of human immunoglobulin G (IgG). The fast and efficient conjugation of the tetrazine modified proteins with three different TCO-containing substrates to form a set of bioconjugates in a site-selective manner was successfully demonstrated for the first time. Homogeneous, well-defined bioconjugates were obtained underlining the great potential of our method for fast bioconjugation in emerging protein therapeutics. The formed bioconjugates were stable against glutathione and in serum, and they maintained their secondary structure. With this work, we broaden the scope of tetrazine chemistry for site-selective protein modification to prepare well-defined SST and Fab conjugates with preserved structures and good stability under biologically relevant conditions