Using metadynamics to obtain the free energy landscape for cation diffusion in functional ceramics : dopant distribution control in rare earth-doped BaTiO3

Barium titanate is the dielectric material of choice in most multilayer ceramic capacitors (MLCCs) and thus in the production of ≈3 trillion devices every year, with an estimated global market of ≈$8330 million per year. Rare earth dopants are regularly used to reduce leakage currents and improve the MLCC lifetime. Simulations are used to investigate the ability of yttrium, dysprosium, and gadolinium to reduce leakage currents by trapping mobile oxygen defects. All the rare earths investigated trap oxygen vacancies, however, dopant pairs are more effective traps than isolated dopants. The number of trapping sites increases with the ion size of the dopant, suggesting that gadolinium should be more effective than dysprosium, which contradicts experimental data. Additional simulations on diffusion of rare earths through the lattice during sintering show that dysprosium diffuses significantly faster than the other rare earths considered. As a consequence, its greater ability to reduce oxygen migration is a combination of thermodynamics (a strong ability to trap oxygen vacancies) and kinetics (sufficient distribution of the rare earth in the lattice to intercept the migrating defects)

Ambiguities in the partial-wave analysis of pseudoscalar-meson photoproduction

Ambiguities in pseudoscalar-meson photoproduction, arising from incomplete experimental data, have analogs in pion-nucleon scattering. Amplitude ambiguities have important implications for the problems of amplitude extraction and resonance identification in partial-wave analysis. The effect of these ambiguities on observables is described. We compare our results with those found in earlier studies.Comment: 12 pages of text. No figure

Efficient Set Sharing Using ZBDDs

Set sharing is an abstract domain in which each concrete object is represented by the set of local variables from which it might be reachable. It is a useful abstraction to detect parallelism opportunities, since it contains definite information about which variables do not share in memory, i.e., about when the memory regions reachable from those variables are disjoint. Set sharing is a more precise alternative to pair sharing, in which each domain element is a set of all pairs of local variables from which a common object may be reachable. However, the exponential complexity of some set sharing operations has limited its wider application. This work introduces an efficient implementation of the set sharing domain using Zero-suppressed Binary Decision Diagrams (ZBDDs). Because ZBDDs were designed to represent sets of combinations (i.e., sets of sets), they naturally represent elements of the set sharing domain. We show how to synthesize the operations needed in the set sharing transfer functions from basic ZBDD operations. For some of the operations, we devise custom ZBDD algorithms that perform better in practice. We also compare our implementation of the abstract domain with an efficient, compact, bit set-based alternative, and show that the ZBDD version scales better in terms of both memory usage and running time

Sawja: Static Analysis Workshop for Java

Static analysis is a powerful technique for automatic verification of programs but raises major engineering challenges when developing a full-fledged analyzer for a realistic language such as Java. This paper describes the Sawja library: a static analysis framework fully compliant with Java 6 which provides OCaml modules for efficiently manipulating Java bytecode programs. We present the main features of the library, including (i) efficient functional data-structures for representing program with implicit sharing and lazy parsing, (ii) an intermediate stack-less representation, and (iii) fast computation and manipulation of complete programs

Latent class analysis variable selection

We propose a method for selecting variables in latent class analysis, which is the most common model-based clustering method for discrete data. The method assesses a variable's usefulness for clustering by comparing two models, given the clustering variables already selected. In one model the variable contributes information about cluster allocation beyond that contained in the already selected variables, and in the other model it does not. A headlong search algorithm is used to explore the model space and select clustering variables. In simulated datasets we found that the method selected the correct clustering variables, and also led to improvements in classification performance and in accuracy of the choice of the number of classes. In two real datasets, our method discovered the same group structure with fewer variables. In a dataset from the International HapMap Project consisting of 639 single nucleotide polymorphisms (SNPs) from 210 members of different groups, our method discovered the same group structure with a much smaller number of SNP

Emergent global oscillations in heterogeneous excitable media: The example of pancreatic beta cells

Using the standard van der Pol-FitzHugh-Nagumo excitable medium model I demonstrate a novel generic mechanism, diversity, that provokes the emergence of global oscillations from individually quiescent elements in heterogeneous excitable media. This mechanism may be operating in the mammalian pancreas, where excitable beta cells, quiescent when isolated, are found to oscillate when coupled despite the absence of a pacemaker region.Comment: See home page http://lec.ugr.es/~julya