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

Surface stress of Ni adlayers on W(110): the critical role of the surface atomic structure

Puzzling trends in surface stress were reported experimentally for Ni/W(110) as a function of Ni coverage. In order to explain this behavior, we have performed a density-functional-theory study of the surface stress and atomic structure of the pseudomorphic and of several different possible 1x7 configurations for this system. For the 1x7 phase, we predict a different, more regular atomic structure than previously proposed based on surface x-ray diffraction. At the same time, we reproduce the unexpected experimental change of surface stress between the pseudomorphic and 1x7 configuration along the crystallographic surface direction which does not undergo density changes. We show that the observed behavior in the surface stress is dominated by the effect of a change in Ni adsorption/coordination sites on the W(110) surface.Comment: 14 pages, 3 figures Published in J. Phys.: Condens. Matter 24 (2012) 13500

Nivat's conjecture holds for sums of two periodic configurations

Nivat's conjecture is a long-standing open combinatorial problem. It concerns two-dimensional configurations, that is, maps $\mathbb Z^2 \rightarrow \mathcal A$ where $\mathcal A$ is a finite set of symbols. Such configurations are often understood as colorings of a two-dimensional square grid. Let $P_c(m,n)$ denote the number of distinct $m \times n$ block patterns occurring in a configuration $c$. Configurations satisfying $P_c(m,n) \leq mn$ for some $m,n \in \mathbb N$ are said to have low rectangular complexity. Nivat conjectured that such configurations are necessarily periodic. Recently, Kari and the author showed that low complexity configurations can be decomposed into a sum of periodic configurations. In this paper we show that if there are at most two components, Nivat's conjecture holds. As a corollary we obtain an alternative proof of a result of Cyr and Kra: If there exist $m,n \in \mathbb N$ such that $P_c(m,n) \leq mn/2$, then $c$ is periodic. The technique used in this paper combines the algebraic approach of Kari and the author with balanced sets of Cyr and Kra.Comment: Accepted for SOFSEM 2018. This version includes an appendix with proofs. 12 pages + references + appendi

The Feeling of Color: A Haptic Feedback Device for the Visually Disabled

Tapson J, Gurari N, Diaz J, et al. The Feeling of Color: A Haptic Feedback Device for the Visually Disabled. Presented at the Biomedical Circuits and Systems Conference (BIOCAS), Baltimore, MD.We describe a sensory augmentation system designed to provide the visually disabled with a sense of color. Our system consists of a glove with short-range optical color sensors mounted on its fingertips, and a torso-worn belt on which tactors (haptic feedback actuators) are mounted. Each fingertip sensor detects the observed objectpsilas color. This information is encoded to the tactor through vibrations in respective locations and varying modulations. Early results suggest that detection of primary colors is possible with near 100% accuracy and moderate latency, with a minimum amount of training

Rotation Vectors for Torus Maps by the Weighted Birkhoff Average

In this paper, we focus on distinguishing between the types of dynamical behavior that occur for typical one- and two-dimensional torus maps, in particular without the assumption of invertibility. We use three fast and accurate numerical methods: weighted Birkhoff averages, Farey trees, and resonance orders. The first of these allows us to distinguish between chaotic and regular orbits, as well as to calculate the frequency vectors for the regular case to high precision. The second method allows us to distinguish between the periodic and quasiperiodic orbits, and the third allows us to distinguish among the quasiperiodic orbits to determine the dimension the resulting attracting tori. We first consider the well-studied Arnold circle map, comparing our results to the universal power law of Jensen and Ecke. We next consider quasiperiodically forced circle maps, inspired by models introduced by Ding, Grebogi, and Ott. We use the Birkhoff average to distinguish between "strong" chaos (positive Lyapunov exponents) and "weak" chaos (strange nonchaotic attractors). Finally, we apply our methods to 2D torus maps, building on the work of Grebogi, Ott, and Yorke. We distinguish incommensurate, resonant, periodic, and chaotic orbits and accurately compute the proportions of each as the strength of the nonlinearity grows. We compute generalizations of Arnold tongues corresponding to resonances and to periodic orbits, and we show that chaos typically begins before the map becomes noninvertible. We show that the proportion of nonresonant orbits does not obey a universal power law like that seen in the 1D case.Comment: Keywords: Circle maps, Quasiperiodic forcing, Arnold tongues, Resonance, Birkhoff averages, Strange nonchaotic attractor

First principles calculation of structural and magnetic properties for Fe monolayers and bilayers on W(110)

Structure optimizations were performed for 1 and 2 monolayers (ML) of Fe on a 5 ML W(110) substrate employing the all-electron full-potential linearized augmented plane-wave (FP-LAPW) method. The magnetic moments were also obtained for the converged and optimized structures. We find significant contractions ($\sim$ 10 %) for both the Fe-W and the neighboring Fe-Fe interlayer spacings compared to the corresponding bulk W-W and Fe-Fe interlayer spacings. Compared to the Fe bcc bulk moment of 2.2 $\mu_B$, the magnetic moment for the surface layer of Fe is enhanced (i) by 15% to 2.54 $\mu_B$ for 1 ML Fe/5 ML W(110), and (ii) by 29% to 2.84 $\mu_B$ for 2 ML Fe/5 ML W(110). The inner Fe layer for 2 ML Fe/5 ML W(110) has a bulk-like moment of 2.3 $\mu_B$. These results agree well with previous experimental data

Near-Infrared Kinetic Spectroscopy of the HO_2 and C_2H_5O_2 Self-Reactions and Cross Reactions

The self-reactions and cross reactions of the peroxy radicals HO_2 and C_2H_5O_2 and HO_2 were monitored using simultaneous independent spectroscopic probes to observe each radical species. Wavelength modulation (WM) near-infrared (NIR) spectroscopy was used to detect HO_2, and UV absorption monitored HO_2 and C_2H_5O_2. The temperature dependences of these reactions were investigated over a range of interest to tropospheric chemistry, 221−296 K. The Arrhenius expression determined for the cross reaction, k_2(T) = (6.01^(+1.95)_(−1.47)) × 10^(−13) exp((638 ± 73)/T) cm^3 molecules^(−1) s^(−1) is in agreement with other work from the literature. The measurements of the HO_2 self-reaction agreed with previous work from this lab and were not further refined.(1) The C_2H_5O_2 self-reaction is complicated by secondary production of HO_2. This experiment performed the first direct measurement of the self-reaction rate constant, as well as the branching fraction to the radical channel, in part by measurement of the secondary HO_2. The Arrhenius expression for the self-reaction rate constant is k_3(T) = (1.29^(+0.34)_(−0.27)) × 10^(−13)exp((−23 ± 61)/T) cm^3 molecules^(−1) s^(−1), and the branching fraction value is α = 0.28 ± 0.06, independent of temperature. These values are in disagreement with previous measurements based on end product studies of the branching fraction. The results suggest that better characterization of the products from RO_2 self-reactions are required

Superparamagnetic ultrathin films

The finite-temperature magnetism of ultrathin films such as sesquilayer Fe/W(110) and submonolayer Fe/Cu(111) is investigated. Based on renormalizations of Onsager\u27s exact solution of the two-dimensional Ising model it is shown that superparamagnetism is a common phenomenon in imperfect ultrathin films. The ultimate reason for this behavior is the existence of two structural length scales: the lattice constant, usually considered in renormalization-group theory, and the characteristic size of the film inhomogeneities

The Barrier Method: A Technique for Calculating Very Long Transition Times

In many dynamical systems there is a large separation of time scales between typical events and "rare" events which can be the cases of interest. Rare-event rates are quite difficult to compute numerically, but they are of considerable practical importance in many fields: for example transition times in chemical physics and extinction times in epidemiology can be very long, but are quite important. We present a very fast numerical technique that can be used to find long transition times (very small rates) in low-dimensional systems, even if they lack detailed balance. We illustrate the method for a bistable non-equilibrium system introduced by Maier and Stein and a two-dimensional (in parameter space) epidemiology model.Comment: 20 pages, 8 figure

Diamond thin Film Detectors for Beam Monitoring Devices

Diamonds offer radiation hard sensors, which can be used directly in primary beams. Here we report on the use of a polycrystalline CVD diamond strip sensor as beam monitor of heavy ion beams with up to 2.10^9 lead ions per bunch. The strips allow for a determination of the transverse beam profile to a fraction of the pitch of the strips, while the timing information yields the longitudinal bunch length with a resolution of the order of a few mm.Comment: 6 pages, 7 figures, to appear in the Proceedings of the Hasselt Diamond Workshop (Hasselt, Belgium, Feb. 2006), v4: accidentally submitted figure, appearing at end, remove