Grain Boundary Structures in f.c.c, and b.c.c. Metals and Sites for Segregated Impurities

The key features leading to low-energy grain boundaries in metals are discussed by reference to computer-simulated structures and geometrical analysis in terms of atom packing. Low energy is found to be associated with boundary structures consisting of relatively dense packing, and this can in turn be expressed in terms of the space-filling packing of coordination polyhedra. The geometrical method of analysis is shown to be well suited to the identification of interfacial sites for segregated impurities

DESIGNING MICROARRAYS

Microarrays allow the simultaneous assessment of expression levels for thousands of genes across various treatment conditions and time. It has been shown that in these experiments expression levels can also be affected by factors in the printing of the slide, in the hybridization process, and in the post-hybridization process. Recently, variations of the incomplete block design were proposed as a way to avoid confounding the expression levels of interest with several of these nuisance factors. In this paper, we propose additional design procedures to remove factors that contribute to the spatial variability on a slide. This approach requires the use of replication, and involves designing how the replicates are to be positioned on the slide. We demonstrate these techniques using an experiment involving sixty-four genes, four replicates per slide, and five treatment conditions

Generalized stacking fault energy surfaces and dislocation properties of aluminum

We have employed the semidiscrete variational generalized Peierls-Nabarro model to study the dislocation core properties of aluminum. The generalized stacking fault energy surfaces entering the model are calculated by using first-principles Density Functional Theory (DFT) with pseudopotentials and the embedded atom method (EAM). Various core properties, including the core width, splitting behavior, energetics and Peierls stress for different dislocations have been investigated. The correlation between the core energetics and dislocation character has been explored. Our results reveal a simple relationship between the Peierls stress and the ratio between the core width and atomic spacing. The dependence of the core properties on the two methods for calculating the total energy (DFT vs. EAM) has been examined. The EAM can give gross trends for various dislocation properties but fails to predict the finer core structures, which in turn can affect the Peierls stress significantly (about one order of magnitude).Comment: 25 pages, 12 figure

Parallelizing Julia with a Non-Invasive DSL (Artifact)

This artifact is based on ParallelAccelerator, an embedded domain-specific language (DSL) and compiler for speeding up compute-intensive Julia programs. In particular, Julia code that makes heavy use of aggregate array operations is a good candidate for speeding up with ParallelAccelerator. ParallelAccelerator is a non-invasive DSL that makes as few changes to the host programming model as possible

The influence of transition metal solutes on dislocation core structure and values of Peierls stress and barrier in tungsten

Several transition metals were examined to evaluate their potential for improving the ductility of tungsten. The dislocation core structure and Peierls stress and barrier of $1/2$ screw dislocations in binary tungsten-transition metal alloys (W$_{1-x}$TM$_{x}$) were investigated using first principles electronic structure calculations. The periodic quadrupole approach was applied to model the structure of $1/2$ dislocation. Alloying with transition metals was modeled using the virtual crystal approximation and the applicability of this approach was assessed by calculating the equilibrium lattice parameter and elastic constants of the tungsten alloys. Reasonable agreement was obtained with experimental data and with results obtained from the conventional supercell approach. Increasing the concentration of a transition metal from the VIIIA group, i.e. the elements in columns headed by Fe, Co and Ni, leads to reduction of the $C^\prime$ elastic constant and increase of elastic anisotropy A=$C_{44}/C^\prime$. Alloying W with a group VIIIA transition metal changes the structure of the dislocation core from symmetric to asymmetric, similar to results obtained for W$_{1-x}$Re$_{x}$ alloys in the earlier work of Romaner {\it et al} (Phys. Rev. Lett. 104, 195503 (2010))\comments{\cite{WRECORE}}. In addition to a change in the core symmetry, the values of the Peierls stress and barrier are reduced. The latter effect could lead to increased ductility in a tungsten-based alloy\comments{\cite{WRECORE}}. Our results demonstrate that alloying with any of the transition metals from the VIIIA group should have similar effect as alloying with Re.Comment: 12 pages, 8 figures, 3 table

Screw dislocation in zirconium: An ab initio study

Plasticity in zirconium is controlled by 1/3 screw dislocations gliding in the prism planes of the hexagonal close-packed structure. This prismatic and not basal glide is observed for a given set of transition metals like zirconium and is known to be related to the number of valence electrons in the d band. We use ab initio calculations based on the density functional theory to study the core structure of screw dislocations in zirconium. Dislocations are found to dissociate in the prism plane in two partial dislocations, each with a pure screw character. Ab initio calculations also show that the dissociation in the basal plane is unstable. We calculate then the Peierls barrier for a screw dislocation gliding in the prism plane and obtain a small barrier. The Peierls stress deduced from this barrier is lower than 21 MPa, which is in agreement with experimental data. The ability of an empirical potential relying on the embedded atom method (EAM) to model dislocations in zirconium is also tested against these ab initio calculations

Parallelizing Julia with a Non-Invasive DSL

Computational scientists often prototype software using productivity languages that offer high-level programming abstractions. When higher performance is needed, they are obliged to rewrite their code in a lower-level efficiency language. Different solutions have been proposed to address this trade-off between productivity and efficiency. One promising approach is to create embedded domain-specific languages that sacrifice generality for productivity and performance, but practical experience with DSLs points to some road blocks preventing widespread adoption. This paper proposes a non-invasive domain-specific language that makes as few visible changes to the host programming model as possible. We present ParallelAccelerator, a library and compiler for high-level, high-performance scientific computing in Julia. ParallelAccelerator\u27s programming model is aligned with existing Julia programming idioms. Our compiler exposes the implicit parallelism in high-level array-style programs and compiles them to fast, parallel native code. Programs can also run in "library-only" mode, letting users benefit from the full Julia environment and libraries. Our results show encouraging performance improvements with very few changes to source code required. In particular, few to no additional type annotations are necessary

Bond-order potential for simulations of extended defects in tungsten

We present a bond-order potential (BOP) for the bcc transition metal tungsten. The bond-order potentials are a real-space semiempirical scheme for the description of interatomic interactions based on the tight-binding approximation. In the hierarchy of atomic-scale-modeling methods the BOPs thus provide a direct bridge between electronic-structure and atomistic techniques. Two variants of the BOP were constructed and extensively tested against accurate first-principles methods in order to assess the potentials\u27 reliability and applicability. A comparison of the BOP with a central-force potential is used to demonstrate that a correct description of directional mixed covalent and metallic bonds is crucial for a successful and fully transferable model. The potentials are applied in studies of low-index surfaces, symmetrical tilt grain boundaries, and dislocations

Associations among impulsivity, adverse childhood experiences, and desirability of first sexual experience on substance use and sexual risk taking in justice-involved male adolescents

Adolescent substance use is a serious public health problem (Johnston et al., 2016). Notably in adolescents, adverse childhood experiences including unwanted sexual experiences (Wills et al., 2001; Negriff, Schneiderman, & Trickett, 2015) and impulsive sensation seeking (impulsivity) (Donohew et al., 2000; Fernández-Artamendi et al., 2016) are linked to adolescent substance use and high-risk sexual behaviors. Research also suggests delinquent youths are particularly vulnerable to substance use disorders and sexually risky behaviors (Pinto et al., 2015). Given the health consequences of both prolonged substance abuse and risky sexual behaviors, identifying additional risk factors is critical to help inform interventions for high-risk youth. Data from 314 males, recruited as part of a randomized clinical trial (N = 460) evaluating a theory-based intervention to reduce sexually risky behaviors among justice-involved adolescents, were used for this analysis. Participants completed assessments of adverse childhood experiences, impulsivity, sociosexuality, substance use histories, alcohol/marijuana problems and dependency, and sexual histories. Structural equational modeling (SEM) was used to examine the influence of impulsivity, adverse childhood experiences, sociosexuality, and desirability of first sexual encounter on sexual risk taking and substance use. The final structural equation model including desirability of first sexual encounter, adverse childhood experiences, and impulsivity as exogenous predictors revealed good model fit, χ2(28) = 37.758, p = 0.1031, RMSEA = .033 (90% CI [.000–.058]), CFI = 0.976, WRMR = 0.678. More adverse childhood experiences were associated with higher levels of substance use (β = 0.206, p = .002), greater desirability of first sexual encounter was associated with more sexual risk taking (β = 0.246, p = .007), and higher impulsivity was associated with higher levels of substance use (β = 0.464, p \u3c .001) and more sexual risk taking (β = 0.336, p = .001). Implications for future research and interventions for this vulnerable population are discussed