Shock wave loading and spallation of copper bicrystals with asymmetric Σ3〈110〉tilt grain boundaries

We investigate the effect of asymmetric grain boundaries (GBs) on the shock response of Cu bicrystals with molecular dynamics simulations. We choose a representative Σ3〈110〉tilt GB type, (110)_1/(114)_2, and a grain size of about 15 nm. The shock loading directions lie on the GB plane and are along [001] and [221] for the two constituent crystals. The bicrystal is characterized in terms of local structure, shear strain, displacement, stress and temperature during shock compression, and subsequent release and tension. The shock response of the bicrystal manifests pronounced deviation from planar loading as well as strong stress and strain concentrations, due to GBs and the strong anisotropy in elasticity and plasticity. We explore incipient to full spallation. Voids nucleate either at GBs or on GB-initiated shear planes, and the spall damage also depends on grain orientation

Direct shock wave loading of Stishovite to 235 GPa: Implications for perovskite stability relative to an oxide assemblage at lower mantle conditions

Pure stishovite and coesite samples with zero porosity and dimensions appropriate for planar shock wave experiments have been synthesized with multi-anvil high-pressure techniques. The equation of state of stishovite is obtained by direct shock wave loading up to 235 GPa: K_(0T) = 306 ± 5 GPa and K'_(0T) = 5.0 ± 0.2 where K_(0T) and K'_(0T) are ambient bulk modulus and its pressure derivative, respectively. The Hugoniots (shock equations of state) for stishovite, coesite and quartz achieve widely differing internal energy states at equal volume and therefore allow us to determine the Gruneisen parameter of stishovite. On the basis of the resulting P-V-T equation of state for stishovite and previous studies on other phases on the MgO-SiO_2 binary, the breakdown reaction of MgSiO_3-perovskite to MgO and SiO_2 was calculated. Our calculations show that perovskite is thermodynamically stable relative to the stishovite and periclase assemblage at lower mantle conditions. We obtain similar results for a range of models, despite the appreciable differences among these experiment-based thermodynamic parameters

Anisotropic shock response of columnar nanocrystalline Cu

We perform molecular dynamics simulations to investigate the shock response of idealized hexagonal columnar nanocrystalline Cu, including plasticity, local shear, and spall damage during dynamic compression, release, and tension. Shock loading (one-dimensional strain) is applied along three principal directions of the columnar Cu sample, one longitudinal (along the column axis) and two transverse directions, exhibiting a strong anisotropy in the response to shock loading and release. Grain boundaries (GBs) serve as the nucleation sites for crystal plasticity and voids, due to the GB weakening effect as well as stress and shear concentrations. Stress gradients induce GB sliding which is pronounced for the transverse loading. The flow stress and GB sliding are the lowest but the spall strength is the highest, for longitudinal loading. For the grain size and loading conditions explored, void nucleation occurs at the peak shear deformation sites (GBs, and particularly triple junctions); spall damage is entirely intergranular for the transverse loading, while it may extend into grain interiors for the longitudinal loading. Crystal plasticity assists the void growth at the early stage but the growth is mainly achieved via GB separation at later stages for the transverse loading. Our simulations reveal such deformation mechanisms as GB sliding, stress, and shear concentration, GB-initiated crystal plasticity, and GB separation in nanocrystalline solids under shock wave loading

Synthesis of single-component metallic glasses by thermal spray of nanodroplets on amorphous substrates

We show that single component metallic glasses can be synthesized by thermal spray coating of nanodroplets onto an amorphous substrate. We demonstrate this using molecular dynamics simulations of nanodroplets up to 30 nm that the spreading of the nanodroplets during impact on a substrate leads to sufficiently rapid cooling (10^(12)–10^(13) K/s) sustained by the large temperature gradients between the thinned nanodroplets and the bulk substrate. However, even under these conditions, in order to ensure that the glass transition outruns crystal nucleation, it is essential that the substrate be amorphous (eliminating sites for heterogeneous nucleation of crystallization)

Atomistic Characterization of Stochastic Cavitation of a Binary Metallic Liquid under Negative Pressure

We demonstrate the stochastic nature of cavitation in a binary metallic liquid Cu_(46)Zr_(54) during hydrostatic expansion by employing molecular dynamics (MD) simulations using a quantum mechanics (QM)-derived potential. The activation volume is obtained from MD simulations and transition-state theory. Extrapolation of the pressure dependence of the activation volume from our MD simulations to low tensile pressure agrees remarkably with macroscale cavitation experiments. We find that classical nucleation theory can predict the cavitation rate if we incorporate the Tolman length derived from the MD simulations

Occupational Bladder Cancer in a 4,4′-Methylenebis(2-chloroaniline) (MBOCA)-Exposed Worker

A 52-year-old male chemical worker was admitted to the hospital with a history of paroxysmal microscopic hematuria for about 2 years and nocturia with gross hematuria about five times per night for 2 months. He was a nonsmoker and denied a history of any other bladder carcinogen exposure except for occasional pesticide application during agricultural work. Intravenous urogram imaging showed a mass occupying half of the bladder capacity. Cystoscopy revealed a mass over the left dome of the bladder. Cystoscopic biopsy revealed a grade 3 invasive transitional cell carcinoma with marked necrosis. From 1987 until hospital admission in 2001, the patient had worked in a company that produced the 4,4′-methylenebis(2-chloroaniline) (MBOCA) curing agent. He did not wear any personal protective equipment during work. Ambient air MBOCA levels in the purification process area (0.23–0.41 mg/m(3)) exceeded the U.S. Occupational Safety and Health Administration’s permissible exposure level. Urinary MBOCA levels (267.9–15701.1 μg/g creatinine) far exceeded the California Occupational Safety and Health Administration’s reference value of 100 μg/L. This patient worked in the purification process with occupational exposure to MBOCA for 14 years. According to the environmental and biologic monitoring data and latency period, and excluding other potential bladder carcinogen exposure, this worker was diagnosed as having occupational bladder cancer due to high exposure to MBOCA through inhalation or dermal absorption in the purification area. This case finding supports that MBOCA is a potential human carcinogen. Safe use of skin-protective equipment and respirators is required to prevent workers from MBOCA exposure

Solving Nonlinear Parabolic Equations by a Strongly Implicit Finite-Difference Scheme

We discuss the numerical solution of nonlinear parabolic partial differential equations, exhibiting finite speed of propagation, via a strongly implicit finite-difference scheme with formal truncation error $\mathcal{O}\left[(\Delta x)^2 + (\Delta t)^2 \right]$. Our application of interest is the spreading of viscous gravity currents in the study of which these type of differential equations arise. Viscous gravity currents are low Reynolds number (viscous forces dominate inertial forces) flow phenomena in which a dense, viscous fluid displaces a lighter (usually immiscible) fluid. The fluids may be confined by the sidewalls of a channel or propagate in an unconfined two-dimensional (or axisymmetric three-dimensional) geometry. Under the lubrication approximation, the mathematical description of the spreading of these fluids reduces to solving the so-called thin-film equation for the current's shape $h(x,t)$. To solve such nonlinear parabolic equations we propose a finite-difference scheme based on the Crank--Nicolson idea. We implement the scheme for problems involving a single spatial coordinate (i.e., two-dimensional, axisymmetric or spherically-symmetric three-dimensional currents) on an equispaced but staggered grid. We benchmark the scheme against analytical solutions and highlight its strong numerical stability by specifically considering the spreading of non-Newtonian power-law fluids in a variable-width confined channel-like geometry (a "Hele-Shaw cell") subject to a given mass conservation/balance constraint. We show that this constraint can be implemented by re-expressing it as nonlinear flux boundary conditions on the domain's endpoints. Then, we show numerically that the scheme achieves its full second-order accuracy in space and time. We also highlight through numerical simulations how the proposed scheme accurately respects the mass conservation/balance constraint.Comment: 36 pages, 9 figures, Springer book class; v2 includes improvements and corrections; to appear as a contribution in "Applied Wave Mathematics II

Predictions for cold nuclear matter effects in p plus Pb collisions at root SNN =8.16 TeV

Predictions for cold nuclear matter effects on charged hadrons, identified light hadrons, quarkonium and heavy flavor hadrons, Drell-Yan dileptons, jets, photons, gauge bosons and top quark pairs produced in p+Pb collisions at, root S-NN = 8.16 TeV are compiled and, where possible, compared to each other. Predictions of the normalized ratios of p+Pb to p+ p cross sections are also presented for most of the observables, providing new insights into the expected role of cold nuclear matter effects. In particular, the role of nuclear parson distribution functions on particle production can now be probed over a wider range of phase space than ever before. (C) 2018 Elsevier B.V. All rights reserved.Peer reviewe