Linking continuum mechanics and 3D discrete dislocation simulations
El-Azab, A. A.; Fivel, M.
1998-10-18
A technique is developed for linking the methods of discrete dislocation dynamics simulation and finite element to treat elasto-plasticity problems. The overall formulation views the plastically deforming crystal as an elastic crystal with continuously changing dislocation microstructure which is tracked by the numerical dynamics simulation. The FEM code needed in this regard is based on linear elasticity only. This formulation presented here is focused on a continuous updating of the outer shape of the crystal, for possible regeneration of the FEM mesh, and adjustment of the surface geometry, in particular the surface normal. The method is expected to be potentially applicable to the nano- indentation experiments, where the zone around the indenter-crystal contact undergoes significant permanent deformation, the rigorous determination of which is very important to the calculation of the indentation print area and in turn, the surface hardness. Furthermore, the technique is expected to account for the plastic history of the surface displacement under the indenter. Other potential applications are mentioned in the text.
Jones, Reese E.; Zimmerman, Jonathan A.; Po, Giacomo; Mandadapu, Kranthi
2016-02-01
Accurate simulation of the plastic deformation of ductile metals is important to the design of structures and components to performance and failure criteria. Many techniques exist that address the length scales relevant to deformation processes, including dislocation dynamics (DD), which models the interaction and evolution of discrete dislocation line segments, and crystal plasticity (CP), which incorporates the crystalline nature and restricted motion of dislocations into a higher scale continuous field framework. While these two methods are conceptually related, there have been only nominal efforts focused at the global material response that use DD-generated information to enhance the fidelity of CPmore » models. To ascertain to what degree the predictions of CP are consistent with those of DD, we compare their global and microstructural response in a number of deformation modes. After using nominally homogeneous compression and shear deformation dislocation dynamics simulations to calibrate crystal plasticity ow rule parameters, we compare not only the system-level stress-strain response of prismatic wires in torsion but also the resulting geometrically necessary dislocation density fields. To establish a connection between explicit description of dislocations and the continuum assumed with crystal plasticity simulations we ascertain the minimum length-scale at which meaningful dislocation density fields appear. Furthermore, our results show that, for the case of torsion, that the two material models can produce comparable spatial dislocation density distributions.« less
Strain hardening in 2D discrete dislocation dynamics simulations: A new '2.5D' algorithm
NASA Astrophysics Data System (ADS)
Keralavarma, S. M.; Curtin, W. A.
2016-10-01
The two-dimensional discrete dislocation dynamics (2D DD) method, consisting of parallel straight edge dislocations gliding on independent slip systems in a plane strain model of a crystal, is often used to study complicated boundary value problems in crystal plasticity. However, the absence of truly three dimensional mechanisms such as junction formation means that forest hardening cannot be modeled, unless additional so-called '2.5D' constitutive rules are prescribed for short-range dislocation interactions. Here, results from three dimensional dislocation dynamics (3D DD) simulations in an FCC material are used to define new constitutive rules for short-range interactions and junction formation between dislocations on intersecting slip systems in 2D. The mutual strengthening effect of junctions on preexisting obstacles, such as precipitates or grain boundaries, is also accounted for in the model. The new '2.5D' DD model, with no arbitrary adjustable parameters beyond those obtained from lower scale simulation methods, is shown to predict athermal hardening rates, differences in flow behavior for single and multiple slip, and latent hardening ratios. All these phenomena are well-established in the plasticity of crystals and quantitative results predicted by the model are in good agreement with experimental observations.
Electromechanical simulations of dislocations
NASA Astrophysics Data System (ADS)
Skiba, Oxana; Gracie, Robert; Potapenko, Stanislav
2013-04-01
Improving the reliability of micro-electronic devices depends in part on developing a more in-depth understanding of dislocations because dislocations are barriers to charge carriers. To this end, the quasi-static simulation of discrete dislocations dynamics in materials under mechanical and electrical loads is presented. The simulations are based on the extended finite element method, where dislocations are modelled as internal discontinuities. The strong and weak forms of the boundary value problem for the coupled system are presented. The computation of the Peach-Koehler force using the J-integral is discussed. Examples to illustrate the accuracy of the simulations are presented. The motion of the network of the dislocations under different electrical and mechanical loads is simulated. It was shown that even in weak piezoelectric materials the effect of the electric field on plastic behaviour is significant.
Fan, Haidong; Aubry, Sylvie; Arsenlis, Athanasios; El-Awady, Jaafar A.
2015-04-13
The mechanical response of micro-twinned polycrystalline magnesium was studied through three-dimensional discrete dislocation dynamics (DDD). A systematic interaction model between dislocations and (1012) tension twin boundaries (TBs) was proposed and introduced into the DDD framework. In addition, a nominal grain boundary (GB) model agreeing with experimental results was also introduced to mimic the GB’s barrier effect. The current simulation results show that TBs act as a strong obstacle to gliding dislocations, which contributes significantly to the hardening behavior of magnesium. On the other hand, the deformation accommodated by twinning plays a softening role. Therefore, the concave shape of the Mgmore » stress-strain curve results from the competition between dislocation-TB induced hardening and twinning deformation induced softening. At low strain levels, twinning deformation induced softening dominates and a decreasing hardening rate is observed in Stage-I. In Stage-II, both the hardening and softening effects decline, but twinning deformation induced softening declines faster, which leads to an increasing hardening rate.« less
Fan, Haidong; Aubry, Sylvie; Arsenlis, Athanasios; El-Awady, Jaafar A.
2015-04-13
The mechanical response of micro-twinned polycrystalline magnesium was studied through three-dimensional discrete dislocation dynamics (DDD). A systematic interaction model between dislocations and (1012) tension twin boundaries (TBs) was proposed and introduced into the DDD framework. In addition, a nominal grain boundary (GB) model agreeing with experimental results was also introduced to mimic the GB’s barrier effect. The current simulation results show that TBs act as a strong obstacle to gliding dislocations, which contributes significantly to the hardening behavior of magnesium. On the other hand, the deformation accommodated by twinning plays a softening role. Therefore, the concave shape of the Mg stress-strain curve results from the competition between dislocation-TB induced hardening and twinning deformation induced softening. At low strain levels, twinning deformation induced softening dominates and a decreasing hardening rate is observed in Stage-I. In Stage-II, both the hardening and softening effects decline, but twinning deformation induced softening declines faster, which leads to an increasing hardening rate.
Lehtinen, Arttu; Granberg, Fredric; Laurson, Lasse; Nordlund, Kai; Alava, Mikko J
2016-01-01
The stress-driven motion of dislocations in crystalline solids, and thus the ensuing plastic deformation process, is greatly influenced by the presence or absence of various pointlike defects such as precipitates or solute atoms. These defects act as obstacles for dislocation motion and hence affect the mechanical properties of the material. Here we combine molecular dynamics studies with three-dimensional discrete dislocation dynamics simulations in order to model the interaction between different kinds of precipitates and a 1/2〈111〉{110} edge dislocation in BCC iron. We have implemented immobile spherical precipitates into the ParaDis discrete dislocation dynamics code, with the dislocations interacting with the precipitates via a Gaussian potential, generating a normal force acting on the dislocation segments. The parameters used in the discrete dislocation dynamics simulations for the precipitate potential, the dislocation mobility, shear modulus, and dislocation core energy are obtained from molecular dynamics simulations. We compare the critical stresses needed to unpin the dislocation from the precipitate in molecular dynamics and discrete dislocation dynamics simulations in order to fit the two methods together and discuss the variety of the relevant pinning and depinning mechanisms. PMID:26871192
Parallel Dislocation Simulator
2006-10-30
ParaDiS is software capable of simulating the motion, evolution, and interaction of dislocation networks in single crystals using massively parallel computer architectures. The software is capable of outputting the stress-strain response of a single crystal whose plastic deformation is controlled by the dislocation processes.
NASA Astrophysics Data System (ADS)
Zaiser, Michael
2013-11-01
The plastic deformation properties of microscale and nanoscale specimens differ from those of their macroscopic counterparts as the discrete nature of the elementary processes governing plastic flow becomes directly visible. In such specimens, details of the initial defect microstructure may exert a strong influence on the recorded deformation behaviour, which accordingly exhibits significant scatter even amongst specimens that share an identical preparation history. The plasticity of microsamples appears as a sequence of spatially and temporally localised events and not as the smooth and continuous flow process envisaged by classical continuum elastoplasticity. These observations pose a significant challenge to constitutive modelling. In this feature article, we discuss the statistics of fluctuations in microscale and nanoscale plasticity and discuss the implications for computational modelling of plastic deformation processes on microscale and nanoscales. We propose a new type of constitutive models that combine a classical continuum description of the elastic problem with a stochastic description of the dynamics of plastic flow.
Enabling Strain Hardening Simulations with Dislocation Dynamics
Arsenlis, A; Cai, W
2006-12-20
Numerical algorithms for discrete dislocation dynamics simulations are investigated for the purpose of enabling strain hardening simulations of single crystals on massively parallel computers. The algorithms investigated include the /(N) calculation of forces, the equations of motion, time integration, adaptive mesh refinement, the treatment of dislocation core reactions, and the dynamic distribution of work on parallel computers. A simulation integrating all of these algorithmic elements using the Parallel Dislocation Simulator (ParaDiS) code is performed to understand their behavior in concert, and evaluate the overall numerical performance of dislocation dynamics simulations and their ability to accumulate percents of plastic strain.
Dynamics of discrete screw dislocations on glide directions
NASA Astrophysics Data System (ADS)
Alicandro, R.; De Luca, L.; Garroni, A.; Ponsiglione, M.
2016-07-01
We consider a simple discrete model for screw dislocations in crystals. Using a variational discrete scheme we study the motion of a configuration of dislocations toward low energy configurations. We deduce an effective fully overdamped dynamics that follows the maximal dissipation criterion introduced in Cermelli and Gurtin (1999) and predicts motion along the glide directions of the crystal.
NASA Astrophysics Data System (ADS)
Bonny, G.; Terentyev, D.; Elena, J.; Zinovev, A.; Minov, B.; Zhurkin, E. E.
2016-05-01
Upon irradiation, iron based steels used for nuclear applications contain dislocation loops of both < 100 > and ½ < 111 > type. Both types of loops are known to contribute to the radiation hardening and embrittlement of steels. In the literature many molecular dynamics works studying the interaction of dislocations with dislocation loops are available. Recently, based on such studies, a thermo-mechanical model to threat the dislocation - dislocation loop (DL) interaction within a discrete dislocation dynamics framework was developed for ½ < 111 > loops. In this work, we make a literature review of the dislocation - DL interaction in bcc iron. We also perform molecular dynamics simulations to derive the stress-energy function for < 100 > loops. As a result we deliver the function of the activation energy versus activation stress for < 100 > loops that can be applied in a discrete dislocation dynamics framework.
NASA Astrophysics Data System (ADS)
Gurrutxaga-Lerma, Benat; Sutton, Adrian; Eakins, Daniel; Balint, Daniel; Dini, Daniele
2013-06-01
This talk intends to offer some insight as to how Discrete Dislocation Plasticity (DDP) can be adapted to simulate plastic relaxation processes under weak shock loading and high strain rates. In those circumstances, dislocations are believed to be the main cause of plastic relaxation in crystalline solids. Direct simulation of dislocations as the dynamic agents of plastic relaxation in those cases remains a challenge. DDP, where dislocations are modelled as discrete discontinuities in elastic continuum media, is often unable to adequately simulate plastic relaxation because it treats dislocation motion quasi-statically, thus neglecting the time-dependent nature of the elastic fields and assuming that they instantaneously acquire the shape and magnitude predicted by elastostatics. Under shock loading, this assumption leads to several artefacts that can only be overcome with a fully time-dependent formulation of the elastic fields. In this talk one of such formulations for the creation, annihilation and arbitrary motion of straight edge dislocations will be presented. These solutions are applied in a two-dimensional model of time-dependent plastic relaxation under shock loading, and some relevant results will be presented. EPSRC CDT in Theory and Simulation of Materials
Discrete dislocation dynamics study of strained-layer relaxation.
Schwarz, K W
2003-10-01
Numerical simulations are performed to follow the evolution of an initial density of dislocation loops in an infinite strained layer to the point where the dislocations have stopped moving. Several unexpected results are obtained. First, many of the threading arms are either annihilated or prematurely immobilized by hardening interactions such as jogging and junction formation. Second, the remaining dislocation arms are eventually trapped by stress fluctuations that arise more from local overrelaxation than from the blocking mechanisms usually considered. Third, the degree of relaxation that can be attained depends strongly on the initial density of threading arms. PMID:14611535
Discrete Dislocation Dynamics Study of Strained-Layer Relaxation
NASA Astrophysics Data System (ADS)
Schwarz, K. W.
2003-10-01
Numerical simulations are performed to follow the evolution of an initial density of dislocation loops in an infinite strained layer to the point where the dislocations have stopped moving. Several unexpected results are obtained. First, many of the threading arms are either annihilated or prematurely immobilized by hardening interactions such as jogging and junction formation. Second, the remaining dislocation arms are eventually trapped by stress fluctuations that arise more from local overrelaxation than from the blocking mechanisms usually considered. Third, the degree of relaxation that can be attained depends strongly on the initial density of threading arms.
ParaDiS-FEM dislocation dynamics simulation code primer
Tang, M; Hommes, G; Aubry, S; Arsenlis, A
2011-09-27
The ParaDiS code is developed to study bulk systems with periodic boundary conditions. When we try to perform discrete dislocation dynamics simulations for finite systems such as thin films or cylinders, the ParaDiS code must be extended. First, dislocations need to be contained inside the finite simulation box; Second, dislocations inside the finite box experience image stresses due to the free surfaces. We have developed in-house FEM subroutines to couple with the ParaDiS code to deal with free surface related issues in the dislocation dynamics simulations. This primer explains how the coupled code was developed, the main changes from the ParaDiS code, and the functions of the new FEM subroutines.
NASA Astrophysics Data System (ADS)
Gao, Siwen; Fivel, Marc; Ma, Anxin; Hartmaier, Alexander
2015-03-01
In the characteristic γ / γ ‧ microstructure of single crystal superalloys, misfit stresses occur due to a significant lattice mismatch of those two phases. The magnitude of this lattice mismatch depends on the chemical composition of both phases as well as on temperature. Furthermore, the lattice mismatch of γ and γ ‧ phases can be either positive or negative in sign. The internal stresses caused by such lattice mismatch play a decisive role for the micromechanical processes that lead to the observed macroscopic athermal deformation behavior of these high-temperature alloys. Three-dimensional discrete dislocation dynamics (DDD) simulations are applied to investigate dislocation glide in γ matrix channels and shearing of γ ‧ precipitates by superdislocations under externally applied uniaxial stresses, by fully taking into account internal misfit stresses. Misfit stress fields are calculated by the fast Fourier transformation (FFT) method and hybridized with DDD simulations. For external loading along the crystallographic [001] direction of the single crystal, it was found that the different internal stress states for negative and positive lattice mismatch result in non-uniform dislocation movement and different dislocation patterns in horizontal and vertical γ matrix channels. Furthermore, positive lattice mismatch produces a lower deformation rate than negative lattice mismatch under the same tensile loading, but for an increasing magnitude of lattice mismatch, the deformation resistance always diminishes. Hence, the best deformation performance is expected to result from alloys with either small positive, or even better, vanishing lattice mismatch between γ and γ ‧ phase.
Discrete dislocation plasticity analysis of the wedge indentation of films
NASA Astrophysics Data System (ADS)
Balint, D. S.; Deshpande, V. S.; Needleman, A.; Van der Giessen, E.
2006-11-01
The plane strain indentation of single crystal films on a rigid substrate by a rigid wedge indenter is analyzed using discrete dislocation plasticity. The crystals have three slip systems at ±35.3∘ and 90∘ with respect to the indentation direction. The analyses are carried out for three values of the film thickness, 2, 10 and 50 μm, and with the dislocations all of edge character modeled as line singularities in a linear elastic material. The lattice resistance to dislocation motion, dislocation nucleation, dislocation interaction with obstacles and dislocation annihilation are incorporated through a set of constitutive rules. Over the range of indentation depths considered, the indentation pressure for the 10 and 50 μm thick films decreases with increasing contact size and attains a contact size-independent value for contact lengths A>4 μm. On the other hand, for the 2 μm films, the indentation pressure first decreases with increasing contact size and subsequently increases as the plastic zone reaches the rigid substrate. For the 10 and 50 μm thick films sink-in occurs around the indenter, while pile-up occurs in the 2 μm film when the plastic zone reaches the substrate. Comparisons are made with predictions obtained from other formulations: (i) the contact size-independent indentation pressure is compared with that given by continuum crystal plasticity; (ii) the scaling of the indentation pressure with indentation depth is compared with the relation proposed by Nix and Gao [1998. Indentation size effects in crystalline materials: a law for strain gradient plasticity. J. Mech. Phys. Solids 43, 411-423]; and (iii) the computed contact area is compared with that obtained from the estimation procedure of Oliver and Pharr [1992. An improved technique for determining hardness and elastic-modulus using load and displacement sensing indentation experiments, J. Mater. Res. 7, 1564-1583].
The discrete-continuum connection in dislocation dynamics: I. Time coarse graining of cross slip
NASA Astrophysics Data System (ADS)
Xia, Shengxu; Belak, James; El-Azab, Anter
2016-10-01
A recent continuum dislocation dynamics formalism (Xia and El-Azab 2015 Model. Simul. Mater. Sci. Eng. 23 055009) has been enriched by incorporating an improved cross slip model. 3D discrete dislocation dynamics simulations were used to collect cross slip rate data in the form of time series that were analysed to estimate the correlation time for cross slip, which was subsequently used as a time scale for local window averaging of the collected cross slip rate data. This time averaging filters out the cross slip rate fluctuations over time intervals less than the correlation time, thus resulting in relatively smoother time series for the cross slip rates. The coarse grained series were further cast in the form of smooth trends with superposed fluctuations and implemented in continuum dislocation dynamics simulations using a Monte Carlo scheme. This approach resulted in a significant improvement of the predicted stress–strain response and a more realistic dislocation cell structure evolution. The similitude law for the average cell size evolution with inverse of stress, however, remains unaffected by the cross slip rates used in continuum dislocation dynamics.
Mobility Laws in Dislocation Dynamics Simulations
Cai, W; Bulatov, V V
2003-10-21
Prediction of the plastic deformation behavior of single crystals based on the collective dynamics of dislocations has been a challenge for computational materials science for a number of years. The difficulty lies in the inability of existing dislocation dynamics (DD) codes to handle a sufficiently large number of dislocation lines, to establish a statistically representative model of crystal plasticity. A new massively-parallel DD code is developed that is capable of modeling million-dislocation systems by employing thousands of processors. We discuss an important ingredient of this code--the mobility laws dictating the behavior of individual dislocations. They are materials input for DD simulations and are constructed based on the understanding of dislocation motion at the atomistic level.
Size dependence of yield strength simulated by a dislocation-density function dynamics approach
NASA Astrophysics Data System (ADS)
Leung, P. S. S.; Leung, H. S.; Cheng, B.; Ngan, A. H. W.
2015-04-01
The size dependence of the strength of nano- and micron-sized crystals is studied using a new simulation approach in which the dynamics of the density functions of dislocations are modeled. Since any quantity of dislocations can be represented by a density, this approach can handle large systems containing large quantities of dislocations, which may handicap discrete dislocation dynamics schemes due to the excessive computation time involved. For this reason, pillar sizes spanning a large range, from the sub-micron to micron regimes, can be simulated. The simulation results reveal the power-law relationship between strength and specimen size up to a certain size, beyond which the strength varies much more slowly with size. For specimens smaller than ∼4000b, their strength is found to be controlled by the dislocation depletion condition, in which the total dislocation density remains almost constant throughout the loading process. In specimens larger than ∼4000b, the initial dislocation distribution is of critical importance since the presence of dislocation entanglements is found to obstruct deformation in the neighboring regions within a distance of ∼2000b. This length scale suggests that the effects of dense dislocation clusters are greater in intermediate-sized specimens (e.g. 4000b and 8000b) than in larger specimens (e.g. 16 000b), according to the weakest-link concept.
Multi-scale plasticity modeling: Coupled discrete dislocation and continuum crystal plasticity
NASA Astrophysics Data System (ADS)
Wallin, M.; Curtin, W. A.; Ristinmaa, M.; Needleman, A.
A hierarchical multi-scale model that couples a region of material described by discrete dislocation plasticity to a surrounding region described by conventional crystal plasticity is presented. The coupled model is aimed at capturing non-classical plasticity effects such as the long-range stresses associated with a density of geometrically necessary dislocations and source limited plasticity, while also accounting for plastic flow and the associated energy dissipation at much larger scales where such non-classical effects are absent. The key to the model is the treatment of the interface between the discrete and continuum regions, where continuity of tractions and displacements is maintained in an average sense and the flow of net Burgers vector is managed via "passing" of discrete dislocations. The formulation is used to analyze two plane strain problems: (i) tension of a block and (ii) crack growth under mode I loading with various sizes of the discrete dislocation plasticity region surrounding the crack tip. The computed crack growth resistance curves are nearly independent of the size of the discrete dislocation plasticity region for region sizes ranging from 30 μm×30 μm to 10 μm×5 μm. The multi-scale model can reduce the computational time for the mode I crack analysis by a factor of 14 with little or no loss of fidelity in the crack growth predictions.
Provatas, Nikolas; Leonard, Francois Leonard; Mahon, Jennifer; Haataja, Mikko
2005-06-01
In this letter, we examine the effects of discrete mobile dislocations on spinodal decomposition kinetics in lattice mismatched binary alloys. By employing a novel continuum model, we demonstrate that the effects of dislocation mobility on domain coarsening kinetics can be expressed in a unified manner through a scaling function, describing a crossover from t{sup 1/2} to t{sup 1/3} behavior.
Atomistic simulation of oxide dislocations and interfaces
NASA Astrophysics Data System (ADS)
Parker, S. C.; de Leeuw, N. H.; Harris, D. J.; Higgins, F. M.; Oliver, Pe M.; Redfern, S. E.; Watson, G. W.
Atomistic simulation techniques have been used to study screw dislocations, grain boundaries, thin films and surfaces. The results show that the a/2<110> screw dislocations in bulk MgO and NiO are more stable than the a<100> although the latter are stabilised by vacancies. Adsorption of MgO units at the a<100> spiral dislocation shows a complicated two-layer growth mechanism. Self-diffusion through MgO grain boundaries is shown to be faster than in the bulk crystal, with pipe diffusion the energetically most favourable route. Study of thin iron oxide films on MgO found that the most stable MgO/Fe3O4 /(001) interface is an open structure with closely matching spacing between substrate Mg ions and oxygens of the film. The interaction of water with oxides MgO and SiO2 has been investigated. The dominance of the MgO surface is shown through facetting of the less stable and surfaces. The low-coordinated surface sites hence formed are the most reactive towards adsorption of water and dissolution. Similarly, α-quartz surfaces with dangling bonds are more reactive towards water and NaOH than the fully-coordinated surface sites.
Recent Progress in Discrete Dislocation Dynamics and Its Applications to Micro Plasticity
NASA Astrophysics Data System (ADS)
Po, Giacomo; Mohamed, Mamdouh S.; Crosby, Tamer; Erel, Can; El-Azab, Anter; Ghoniem, Nasr
2014-09-01
We present a self-contained review of the discrete dislocation dynamics (DDD) method for the numerical investigation of plasticity in crystals, focusing on recent development and implementation progress. The review covers the theoretical foundations of DDD within the framework of incompatible elasticity, its numerical implementation via the nodal method, the extension of the method to finite domains and several implementation details. Applications of the method to current topics in micro-plasticity are presented, including the size effects in nano-indentation, the evolution of the dislocation microstructure in persistent slip bands, and the phenomenon of dislocation avalanches in micro-pillar compression.
Recent Progress in Discrete Dislocation Dynamics and Its Applications to Micro Plasticity
NASA Astrophysics Data System (ADS)
Po, Giacomo; Mohamed, Mamdouh S.; Crosby, Tamer; Erel, Can; El-Azab, Anter; Ghoniem, Nasr
2014-10-01
We present a self-contained review of the discrete dislocation dynamics (DDD) method for the numerical investigation of plasticity in crystals, focusing on recent development and implementation progress. The review covers the theoretical foundations of DDD within the framework of incompatible elasticity, its numerical implementation via the nodal method, the extension of the method to finite domains and several implementation details. Applications of the method to current topics in micro-plasticity are presented, including the size effects in nano-indentation, the evolution of the dislocation microstructure in persistent slip bands, and the phenomenon of dislocation avalanches in micro-pillar compression.
Empirical potential simulations of interstitial dislocation loops in uranium dioxide
NASA Astrophysics Data System (ADS)
Le Prioux, Arno; Fossati, Paul; Maillard, Serge; Jourdan, Thomas; Maugis, Philippe
2016-10-01
Stoichiometric circular shaped interstitial dislocation loop energies are calculated in stoichiometric UO2 by empirical potential simulation. The Burgers vector directions studied are <110> and <111>. The main structural properties of each type of interstitial dislocation loop are determined, including stacking fault energy. Defect energies are compared and a maximum size for stable <111> dislocation loops before transition to <110> dislocation loops is given. A model of dislocation loop energy based on elasticity theory is then fitted on the basis of these simulation results.
Atomistic simulations of dislocation pileup: Grain boundaries interaction
Wang, Jian
2015-05-27
Here, using molecular dynamics (MD) simulations, we studied the dislocation pileup–grain boundary (GB) interactions. Two Σ11 asymmetrical tilt grain boundaries in Al are studied to explore the influence of orientation relationship and interface structure on dislocation activities at grain boundaries. To mimic the reality of a dislocation pileup in a coarse-grained polycrystalline, we optimized the dislocation population in MD simulations and developed a predict-correct method to create a dislocation pileup in MD simulations. MD simulations explored several kinetic processes of dislocations–GB reactions: grain boundary sliding, grain boundary migration, slip transmission, dislocation reflection, reconstruction of grain boundary, and the correlation ofmore » these kinetic processes with the available slip systems across the GB and atomic structures of the GB.« less
Atomistic simulations of dislocation pileup: Grain boundaries interaction
Wang, Jian
2015-05-27
Here, using molecular dynamics (MD) simulations, we studied the dislocation pileup–grain boundary (GB) interactions. Two Σ11 asymmetrical tilt grain boundaries in Al are studied to explore the influence of orientation relationship and interface structure on dislocation activities at grain boundaries. To mimic the reality of a dislocation pileup in a coarse-grained polycrystalline, we optimized the dislocation population in MD simulations and developed a predict-correct method to create a dislocation pileup in MD simulations. MD simulations explored several kinetic processes of dislocations–GB reactions: grain boundary sliding, grain boundary migration, slip transmission, dislocation reflection, reconstruction of grain boundary, and the correlation of these kinetic processes with the available slip systems across the GB and atomic structures of the GB.
Joint dislocation ... It may be hard to tell a dislocated joint from a broken bone . Both are emergencies that ... to repair a ligament that tears when the joint is dislocated is needed. Injuries to nerves and ...
NASA Astrophysics Data System (ADS)
Drouet, Julie; Dupuy, Laurent; Onimus, Fabien; Mompiou, Frédéric; Perusin, Simon; Ambard, Antoine
2014-06-01
The mechanical behavior of Pressurized Water Reactor fuel cladding tubes made of zirconium alloys is strongly affected by neutron irradiation due to the high density of radiation induced dislocation loops. In order to investigate the interaction mechanisms between gliding dislocations and loops in zirconium, a new nodal dislocation dynamics code, adapted to Hexagonal Close Packed metals, has been used. Various configurations have been systematically computed considering different glide planes, basal or prismatic, and different characters, edge or screw, for gliding dislocations with -type Burgers vectors. Simulations show various interaction mechanisms such as (i) absorption of a loop on an edge dislocation leading to the formation of a double super-jog, (ii) creation of a helical turn, on a screw dislocation, that acts as a strong pinning point or (iii) sweeping of a loop by a gliding dislocation. It is shown that the clearing of loops is more favorable when the dislocation glides in the basal plane than in the prismatic plane explaining the easy dislocation channeling in the basal plane observed after neutron irradiation by transmission electron microscopy.
Discrete dislocation plasticity analysis of loading rate-dependent static friction
NASA Astrophysics Data System (ADS)
Song, H.; Deshpande, V. S.; Van der Giessen, E.
2016-08-01
From a microscopic point of view, the frictional force associated with the relative sliding of rough surfaces originates from deformation of the material in contact, by adhesion in the contact interface or both. We know that plastic deformation at the size scale of micrometres is not only dependent on the size of the contact, but also on the rate of deformation. Moreover, depending on its physical origin, adhesion can also be size and rate dependent, albeit different from plasticity. We present a two-dimensional model that incorporates both discrete dislocation plasticity inside a face-centred cubic crystal and adhesion in the interface to understand the rate dependence of friction caused by micrometre-size asperities. The friction strength is the outcome of the competition between adhesion and discrete dislocation plasticity. As a function of contact size, the friction strength contains two plateaus: at small contact length (≲0.6 μ m), the onset of sliding is fully controlled by adhesion while for large contact length (≳10 μ m), the friction strength approaches the size-independent plastic shear yield strength. The transition regime at intermediate contact size is a result of partial de-cohesion and size-dependent dislocation plasticity, and is determined by dislocation properties, interfacial properties as well as by the loading rate.
Discrete event simulation of continuous systems
Nutaro, James J
2007-01-01
Computer simulation of a system described by differential equations requires that some element of the system be approximated by discrete quantities. There are two system aspects that can be made discrete; time and state. When time is discrete, the differential equation is approximated by a difference equation (i.e., a discrete time system), and the solution is calculated at fixed points in time. When the state is discrete, the differential equation is approximated by a discrete event system. Events correspond to jumps through the discrete state space of the approximation.
NASA Technical Reports Server (NTRS)
Saether, Erik; Hochhalter, Jacob D.; Glaessgen, Edward H.
2012-01-01
A multiscale modeling methodology that combines the predictive capability of discrete dislocation plasticity and the computational efficiency of continuum crystal plasticity is developed. Single crystal configurations of different grain sizes modeled with periodic boundary conditions are analyzed using discrete dislocation plasticity (DD) to obtain grain size-dependent stress-strain predictions. These relationships are mapped into crystal plasticity parameters to develop a multiscale DD/CP model for continuum level simulations. A polycrystal model of a structurally-graded microstructure is developed, analyzed and used as a benchmark for comparison between the multiscale DD/CP model and the DD predictions. The multiscale DD/CP model follows the DD predictions closely up to an initial peak stress and then follows a strain hardening path that is parallel but somewhat offset from the DD predictions. The difference is believed to be from a combination of the strain rate in the DD simulation and the inability of the DD/CP model to represent non-monotonic material response.
NASA Astrophysics Data System (ADS)
Huang, Minsheng; Li, Zhenhuan
2013-12-01
To model the deformation of single crystal nickel based superalloys (SCNBS) with low stacking fault energy (SFE), three-dimensional discrete dislocation dynamics (3D-DDD) is extended by incorporating dislocation dissociation mechanism. The present 3D-DDD simulations show that, consistent with the existing TEM observation, the leading partial can enter the matrix channel efficiently while the trailing partial can hardly glide into it when the dislocation dissociation is taken into account. To determine whether the dislocation dissociation can occur or not, a critical percolation stress (CPS) based criterion is suggested. According to this CPS criterion, for SCNBS there exists a critical matrix channel width. When the channel width is lower than this critical value, the dislocation tends to dissociate into an extended configuration and vice versa. To clarify the influence of dislocation dissociation on CPS, the classical Orowan formula is improved by incorporating the SFE. Moreover, the present 3D-DDD simulations also show that the yielding stress of SCNBSs with low SFE may be overestimated up to 30% if the dislocation dissociation is ignored. With dislocation dissociation being considered, the size effect due to the width of γ matrix channel and the length of γ‧ precipitates on the stress-strain responses of SCNBS can be enhanced remarkably. In addition, due to the strong constraint effect by the two-phase microstructure in SCNBS, the configuration of formed junctions is quite different from that in single phase crystals such as Cu. The present results not only provide clear understanding of the two-phase microstructure levelled microplastic mechanisms in SCNBSs with low SFE, but also help to develop new continuum-levelled constitutive laws for SCNBSs.
NASA Technical Reports Server (NTRS)
Saether, Erik; Hochhalter, Jacob D.; Glaessgen, Edward H.; Mishin, Yuri
2014-01-01
A multiscale modeling methodology is developed for structurally-graded material microstructures. Molecular dynamic (MD) simulations are performed at the nanoscale to determine fundamental failure mechanisms and quantify material constitutive parameters. These parameters are used to calibrate material processes at the mesoscale using discrete dislocation dynamics (DD). Different grain boundary interactions with dislocations are analyzed using DD to predict grain-size dependent stress-strain behavior. These relationships are mapped into crystal plasticity (CP) parameters to develop a computationally efficient finite element-based DD/CP model for continuum-level simulations and complete the multiscale analysis by predicting the behavior of macroscopic physical specimens. The present analysis is focused on simulating the behavior of a graded microstructure in which grain sizes are on the order of nanometers in the exterior region and transition to larger, multi-micron size in the interior domain. This microstructural configuration has been shown to offer improved mechanical properties over homogeneous coarse-grained materials by increasing yield stress while maintaining ductility. Various mesoscopic polycrystal models of structurally-graded microstructures are generated, analyzed and used as a benchmark for comparison between multiscale DD/CP model and DD predictions. A final series of simulations utilize the DD/CP analysis method exclusively to study macroscopic models that cannot be analyzed by MD or DD methods alone due to the model size.
NASA Astrophysics Data System (ADS)
Soleymani Shishvan, Siamak; Van der Giessen, Erik
2013-09-01
Small-scale yielding around a stationary mode I crack in a cubic single crystal is analyzed in terms of plane-strain elastically anisotropic discrete dislocation plasticity (DDP). Two symmetric crack orientations are considered with two objectives in mind. First, we study the sensitivity to materials aspects such as dislocation source density and elastic anisotropy as well as orientation dependence. Plastic deformation around the crack tip in a single crystal is a patchy field due to the discreteness of the slip systems, as demonstrated in analytical solutions and experimental observations. While these solutions/observations have in common that the plastic zone is composed of sectors with specific slip system(s) active inside each sector, detailed comparisons—recapitulated in this paper—reveal a few, yet significant, discrepancies. In an attempt to resolve these issues, the second objective of this paper is to construct sector arrangements of active slip system(s) from the present DDP simulations and compare those with the analytical solutions. We find that the estimated sector arrangements are in best agreement with the hardening analytical solutions of Saeedvafa and Rice (1989 J. Mech. Phys. Solids 37 673-91) indeed, angular variations of stresses around the crack tip confirm this observation.
How to identify dislocations in molecular dynamics simulations?
NASA Astrophysics Data System (ADS)
Li, Duo; Wang, FengChao; Yang, ZhenYu; Zhao, YaPu
2014-12-01
Dislocations are of great importance in revealing the underlying mechanisms of deformed solid crystals. With the development of computational facilities and technologies, the observations of dislocations at atomic level through numerical simulations are permitted. Molecular dynamics (MD) simulation suggests itself as a powerful tool for understanding and visualizing the creation of dislocations as well as the evolution of crystal defects. However, the numerical results from the large-scale MD simulations are not very illuminating by themselves and there exist various techniques for analyzing dislocations and the deformed crystal structures. Thus, it is a big challenge for the beginners in this community to choose a proper method to start their investigations. In this review, we summarized and discussed up to twelve existing structure characterization methods in MD simulations of deformed crystal solids. A comprehensive comparison was made between the advantages and disadvantages of these typical techniques. We also examined some of the recent advances in the dynamics of dislocations related to the hydraulic fracturing. It was found that the dislocation emission has a significant effect on the propagation and bifurcation of the crack tip in the hydraulic fracturing.
Dislocations are joint injuries that force the ends of your bones out of position. The cause is often a fall or a ... one, seek medical attention. Treatment depends on which joint you dislocate and the severity of the injury. It might include manipulations to reposition your bones, ...
Atomistic Simulation of Dislocation-Defect Interactions in Cu
Wirth, B D; Bulatov, V V; Diaz de la Rubia, T
2001-01-01
The mechanisms of dislocation-defect interactions are of practical importance for developing quantitative structure-property relationships, mechanistic understanding of plastic flow localization and predictive models of mechanical behavior in metals under irradiation. In copper and other face centered cubic metals, high-energy particle irradiation produces hardening and shear localization. Post-irradiation microstructural examination in Cu reveals that irradiation has produced a high number density of nanometer sized stacking fault tetrahedra. Thus, the resultant irradiation hardening and shear localization is commonly attributed to the interaction between stacking fault tetrahedra and mobile dislocations, although the mechanism of this interaction is unknown. In this work, we present a comprehensive molecular dynamics simulation study that characterizes the interaction and fate of moving dislocations with stacking fault tetrahedra in Cu using an EAM interatomic potential. This work is intended to produce atomistic input into dislocation dynamics simulations of plastic flow localization in irradiated materials.
Dislocation dynamics simulations of plasticity at small scales
Zhou, Caizhi
2010-01-01
As metallic structures and devices are being created on a dimension comparable to the length scales of the underlying dislocation microstructures, the mechanical properties of them change drastically. Since such small structures are increasingly common in modern technologies, there is an emergent need to understand the critical roles of elasticity, plasticity, and fracture in small structures. Dislocation dynamics (DD) simulations, in which the dislocations are the simulated entities, offer a way to extend length scales beyond those of atomistic simulations and the results from DD simulations can be directly compared with the micromechanical tests. The primary objective of this research is to use 3-D DD simulations to study the plastic deformation of nano- and micro-scale materials and understand the correlation between dislocation motion, interactions and the mechanical response. Specifically, to identify what critical events (i.e., dislocation multiplication, cross-slip, storage, nucleation, junction and dipole formation, pinning etc.) determine the deformation response and how these change from bulk behavior as the system decreases in size and correlate and improve our current knowledge of bulk plasticity with the knowledge gained from the direct observations of small-scale plasticity. Our simulation results on single crystal micropillars and polycrystalline thin films can march the experiment results well and capture the essential features in small-scale plasticity. Furthermore, several simple and accurate models have been developed following our simulation results and can reasonably predict the plastic behavior of small scale materials.
The inverse hall-petch relation in nanocrystalline metals: A discrete dislocation dynamics analysis
NASA Astrophysics Data System (ADS)
Quek, Siu Sin; Chooi, Zheng Hoe; Wu, Zhaoxuan; Zhang, Yong Wei; Srolovitz, David J.
2016-03-01
When the grain size in polycrystalline materials is reduced to the nanometer length scale (nanocrystallinity), observations from experiments and atomistic simulations suggest that the yield strength decreases (softening) as the grain size is decreased. This is in contrast to the Hall-Petch relation observed in larger sized grains. We incorporated grain boundary (GB) sliding and dislocation emission from GB junctions into the classical DDD framework, and recovered the smaller is weaker relationship observed in nanocrystalline materials. This current model shows that the inverse Hall-Petch behavior can be obtained through a relief of stress buildup at GB junctions from GB sliding by emitting dislocations from the junctions. The yield stress is shown to vary with grain size, d, by a d 1 / 2 relationship when grain sizes are very small. However, pure GB sliding alone without further plastic accomodation by dislocation emission is grain size independent.
Dwell fatigue in two Ti alloys: An integrated crystal plasticity and discrete dislocation study
NASA Astrophysics Data System (ADS)
Zheng, Zebang; Balint, Daniel S.; Dunne, Fionn P. E.
2016-11-01
It is a well known and important problem in the aircraft engine industry that alloy Ti-6242 shows a significant reduction in fatigue life, termed dwell debit, if a stress dwell is included in the fatigue cycle, whereas Ti-6246 does not; the mechanistic explanation for the differing dwell debit of these alloys has remained elusive for decades. In this work, crystal plasticity modelling has been utilised to extract the thermal activation energies for pinned dislocation escape for both Ti alloys based on independent experimental data. This then allows the markedly different cold creep responses of the two alloys to be captured accurately and demonstrates why the observed near-identical rate sensitivity under non-dwell loading is entirely consistent with the dwell behaviour. The activation energies determined are then utilised within a recently developed thermally-activated discrete dislocation plasticity model to predict the strain rate sensitivities of the two alloys associated with nano-indentation into basal and prism planes. It is shown that Ti-6242 experiences a strong crystallographic orientation-dependent rate sensitivity while Ti-6246 does not which is shown to agree with recently published independent measurements; the dependence of rate sensitivity on indentation slip plane is also well captured. The thermally-activated discrete dislocation plasticity model shows that the incorporation of a stress dwell in fatigue loading leads to remarkable stress redistribution from soft to hard grains in the classical cold dwell fatigue rogue grain combination in alloy Ti-6242, but that no such load shedding occurs in alloy Ti-6246. The key property controlling the behaviour is the time constant of the thermal activation process relative to that of the loading. This work provides the first mechanistic basis to explain why alloy Ti-6242 shows a dwell debit but Ti-6246 does not.
A discrete event method for wave simulation
Nutaro, James J
2006-01-01
This article describes a discrete event interpretation of the finite difference time domain (FDTD) and digital wave guide network (DWN) wave simulation schemes. The discrete event method is formalized using the discrete event system specification (DEVS). The scheme is shown to have errors that are proportional to the resolution of the spatial grid. A numerical example demonstrates the relative efficiency of the scheme with respect to FDTD and DWN schemes. The potential for the discrete event scheme to reduce numerical dispersion and attenuation errors is discussed.
Running Parallel Discrete Event Simulators on Sierra
Barnes, P. D.; Jefferson, D. R.
2015-12-03
In this proposal we consider porting the ROSS/Charm++ simulator and the discrete event models that run under its control so that they run on the Sierra architecture and make efficient use of the Volta GPUs.
Continuum simulation of dislocation dynamics: Predictions for internal friction response
Greaney, P. Alex; Friedman, Lawrence H.; Chrzan, D.C.
2002-02-19
The amplitude dependent mechanical loss due to bosing of an idealized Frank-Read Source is studied using both simulation and analytical techniques. Dislocations are modeled within isotropic elasticity theory, and are assumed to be in the over-damped limit.
Program For Parallel Discrete-Event Simulation
NASA Technical Reports Server (NTRS)
Beckman, Brian C.; Blume, Leo R.; Geiselman, John S.; Presley, Matthew T.; Wedel, John J., Jr.; Bellenot, Steven F.; Diloreto, Michael; Hontalas, Philip J.; Reiher, Peter L.; Weiland, Frederick P.
1991-01-01
User does not have to add any special logic to aid in synchronization. Time Warp Operating System (TWOS) computer program is special-purpose operating system designed to support parallel discrete-event simulation. Complete implementation of Time Warp mechanism. Supports only simulations and other computations designed for virtual time. Time Warp Simulator (TWSIM) subdirectory contains sequential simulation engine interface-compatible with TWOS. TWOS and TWSIM written in, and support simulations in, C programming language.
Dislocation dynamics: simulation of plastic flow of bcc metals
Lassila, D H
2001-02-20
This is the final report for the LDRD strategic initiative entitled ''Dislocation Dynamic: Simulation of Plastic Flow of bcc Metals'' (tracking code: 00-SI-011). This report is comprised of 6 individual sections. The first is an executive summary of the project and describes the overall project goal, which is to establish an experimentally validated 3D dislocation dynamics simulation. This first section also gives some information of LLNL's multi-scale modeling efforts associated with the plasticity of bcc metals, and the role of this LDRD project in the multiscale modeling program. The last five sections of this report are journal articles that were produced during the course of the FY-2000 efforts.
Terentyev, Dmitry; Grammatikopoulos, P.; Bacon, D; Osetsky, Yu N
2008-01-01
Atomic-level simulations are used to investigate the interaction of an edge dislocation with h100i interstitial dislocation loops in airon at 300 K. Dislocation reactions are studied systematically for different loop positions and Burgers vector orientations, and results are compared for two different interatomic potentials. Reactions are wide-ranging and complex, but can be described in terms of conventional dislocation reactions in which Burgers vector is conserved. The fraction of interstitials left behind after dislocation breakaway varies from 25 to 100%. The nature of the reactions requiring high applied stress for breakaway is identified. The obstacle strengths of h100i loops, 1/2h111i loops and voids containing the same number (169) of point defects are compared. h100i loops with Burgers vector parallel to the dislocation glide plane are slightly stronger than h100i and 1/2h111i loops with inclined Burgers vector: voids are about 30% weaker than the stronger loops. However, small voids are stronger than small 1/2h111i loops. The complexity of some reactions and the variety of obstacle strengths poses a challenge for the development of continuum models of dislocation behaviour in irradiated iron. 2008 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
Distributed discrete event simulation. Final report
De Vries, R.C.
1988-02-01
The presentation given here is restricted to discrete event simulation. The complexity of and time required for many present and potential discrete simulations exceeds the reasonable capacity of most present serial computers. The desire, then, is to implement the simulations on a parallel machine. However, certain problems arise in an effort to program the simulation on a parallel machine. In one category of methods deadlock care arise and some method is required to either detect deadlock and recover from it or to avoid deadlock through information passing. In the second category of methods, potentially incorrect simulations are allowed to proceed. If the situation is later determined to be incorrect, recovery from the error must be initiated. In either case, computation and information passing are required which would not be required in a serial implementation. The net effect is that the parallel simulation may not be much better than a serial simulation. In an effort to determine alternate approaches, important papers in the area were reviewed. As a part of that review process, each of the papers was summarized. The summary of each paper is presented in this report in the hopes that those doing future work in the area will be able to gain insight that might not otherwise be available, and to aid in deciding which papers would be most beneficial to pursue in more detail. The papers are broken down into categories and then by author. Conclusions reached after examining the papers and other material, such as direct talks with an author, are presented in the last section. Also presented there are some ideas that surfaced late in the research effort. These promise to be of some benefit in limiting information which must be passed between processes and in better understanding the structure of a distributed simulation. Pursuit of these ideas seems appropriate.
NASA Astrophysics Data System (ADS)
Leung, H. S.; Ngan, A. H. W.
2016-06-01
It has long been recognized that a successful strategy for computational plasticity will have to bridge across the meso scale in which the interactions of high quantities of dislocations dominate. In this work, a new meso-scale scheme based on the full dynamics of dislocation-density functions is proposed. In this scheme, the evolution of the dislocation-density functions is derived from a coarse-graining procedure which clearly defines the relationship between the discrete-line and density representations of the dislocation microstructure. Full dynamics of the dislocation-density functions are considered based on an "all-dislocation" concept in which statistically stored dislocations are preserved and treated in the same way as geometrically necessary dislocations. Elastic interactions between dislocations in a 3D space are treated in accordance with Mura's formula for eigen stress. Dislocation generation is considered as a consequence of dislocations to maintain their connectivity, and a special scheme is devised for this purpose. The model is applied to simulate a number of intensive microstructures involving discrete dislocation events, including loop expansion and shrinkage under applied and self stress, dipole annihilation, and Orowan looping. The scheme can also handle high densities of dislocations present in extensive microstructures.
Clear band formation simulated by dislocation dynamics: Role of helical turns and pile-ups
NASA Astrophysics Data System (ADS)
Nogaret, Thomas; Rodney, David; Fivel, Marc; Robertson, Christian
2008-10-01
We present dislocation dynamics simulations of the glide of dislocations in random populations of Frank loops. Specific local rules of interaction are developed to reproduce elementary interaction mechanisms obtained from molecular dynamics simulations. We show that absorption of Frank loops as helical turns on screw dislocations is at the heart of the process of clear band formation because (1) it transforms the loops into jogs on dislocations, (2) when the dislocations unpin, the jogs are transported along the dislocation lines, leading to a progressive clearing of the band and (3) the dislocations are re-emitted in a glide plane different from the initial one, allowing for a broadening of the band. We also show that isolated dislocations cannot form a clear band of finite thickness because the clearing process would be limited to one plane tilted with respect to the {111} primary plane. Rather, a pile-up of dislocations is needed, leading to collective effects between dislocations that are analyzed in details.
Atomistic simulations of dislocation nucleation in single crystals and grain boundaries
NASA Astrophysics Data System (ADS)
Tschopp, Mark A., Jr.
The objective of this research is to use atomistic simulations to investigate dislocation nucleation from grain boundaries in face-centered cubic aluminum and copper. This research primarily focuses on asymmetric tilt grain boundaries and has three main components. First, this research uses molecular statics simulations of the structure and energy of these faceted, dissociated grain boundary structures to show that Sigma3 asymmetric boundaries can be decomposed into the structural units of the Sigma3 symmetric tilt grain boundaries, i.e., the coherent and incoherent twin boundaries. Moreover, the energy for all Sigma3 asymmetric boundaries is predicted with only the energies of the Sigma3 symmetric boundaries and the inclination angle. Understanding the structure of these boundaries provides insight into dislocation nucleation from these boundaries. Further work into the structure and energy of other low order Sigma asymmetric boundaries and the spatial distribution of free volume within the grain boundaries also provides insight into dislocation nucleation mechanisms. Second, this research uses molecular dynamics deformation simulations with uniaxial tension applied perpendicular to these boundaries to show that the dislocation nucleation mechanisms in asymmetric boundaries are highly dependent on the faceted, dissociated structure. Grain boundary dislocation sources can act as perfect sources/sinks for dislocations or may violate this premise by increasing the dislocation content of the boundary during nucleation. Furthermore, simulations under uniaxial tension and uniaxial compression show that nucleation of the second partial dislocation in copper exhibits tension-compression asymmetry. Third, this research explores the development of models that incorporate the resolved stress components on the slip system of dislocation nucleation to predict the atomic stress required for dislocation nucleation from single crystals and grain boundaries. Single crystal
Simulation of Threading Dislocation Images in X-ray Topographs of Silicon Carbide Homo-Epilayers
Vetter,W.; Tsuchida, H.; Kamata, I.; Dudley, M.
2005-01-01
Three types of dislocation are seen in homo-epilayers of SiC grown on 4H-SiC wafers with an 8 degree surface offcut: axial screw dislocations, basal plane dislocations propagated into the epilayer at an 8 degree inclination and threading edge dislocations. These types may be imaged by monochromatic synchrotron X-ray topography in the grazing-incidence reflection geometry using the 11{bar 2}8 reflection. Equations needed to apply the ray-tracing method of computer simulating X-ray topographic defect images in this experimental geometry were derived and used to simulate images of all three. Simulations for axial screw dislocations appear as white circles surrounded by narrow dark rings, and those for basal plane dislocations as linear white streaks, both consistent with experimental topographs. Simulations of the threading edge dislocations showed 4 {micro}m wide white ovals with narrow arcs of dark contrast at their ends, inclined relative to the g vector of the topograph according to the sign of their Burgers vector. These images resembled the experimental topographs inasmuch as was possible at the maximum resolution of X-ray topographs.
NASA Astrophysics Data System (ADS)
Zhang, Yanqiu; Jiang, Shuyong; Zhu, Xiaoming; Zhao, Yanan
2016-08-01
Molecular dynamics simulation was performed to investigate dislocation mechanism of void growth at twin boundary (TB) of nanotwinned nickel. Simulation results show that the deformation of nanotwinned nickel containing a void at TB is dominated by the slip involving both leading and trailing partials, where the trailing partials are the dissociation products of stair-rod dislocations formed by the leading partials. The growth of a void at TB is attributed to the successive emission of the leading partials followed by trailing partials as well as the escape of these partial dislocations from the void surface.
Three-dimensional formulation of dislocation climb
NASA Astrophysics Data System (ADS)
Gu, Yejun; Xiang, Yang; Quek, Siu Sin; Srolovitz, David J.
2015-10-01
We derive a Green's function formulation for the climb of curved dislocations and multiple dislocations in three-dimensions. In this new dislocation climb formulation, the dislocation climb velocity is determined from the Peach-Koehler force on dislocations through vacancy diffusion in a non-local manner. The long-range contribution to the dislocation climb velocity is associated with vacancy diffusion rather than from the climb component of the well-known, long-range elastic effects captured in the Peach-Koehler force. Both long-range effects are important in determining the climb velocity of dislocations. Analytical and numerical examples show that the widely used local climb formula, based on straight infinite dislocations, is not generally applicable, except for a small set of special cases. We also present a numerical discretization method of this Green's function formulation appropriate for implementation in discrete dislocation dynamics (DDD) simulations. In DDD implementations, the long-range Peach-Koehler force is calculated as is commonly done, then a linear system is solved for the climb velocity using these forces. This is also done within the same order of computational cost as existing discrete dislocation dynamics methods.
Multiphysical simulation analysis of the dislocation structure in germanium single crystals
NASA Astrophysics Data System (ADS)
Podkopaev, O. I.; Artemyev, V. V.; Smirnov, A. D.; Mamedov, V. M.; Sid'ko, A. P.; Kalaev, V. V.; Kravtsova, E. D.; Shimanskii, A. F.
2016-09-01
To grow high-quality germanium crystals is one of the most important problems of growth industry. The dislocation density is an important parameter of the quality of single crystals. The dislocation densities in germanium crystals 100 mm in diameter, which have various shapes of the side surface and are grown by the Czochralski technique, are experimentally measured. The crystal growth is numerically simulated using heat-transfer and hydrodynamics models and the Alexander-Haasen dislocation model in terms of the CGSim software package. A comparison of the experimental and calculated dislocation densities shows that the dislocation model can be applied to study lattice defects in germanium crystals and to improve their quality.
Simulations of dislocation pile-ups at assymetric tilt boundaries in aluminum
Valone, Steven; Wang, Jian M; Hoagland, Richard C; Germann, Timothy C
2011-01-21
Materials deformation processes are increasingly approachable through the both conventional and accelerated molecular dynamics. In one deformation process, dislocation pile-up at a grain boundary, a greater understanding is required as to how dislocations transmit through grain boundaries, causing plastic deformation, or reflect and reconstruct the grain boundary, but with no macroscopic deformation. Here dislocation pile-ups in an alwninum bicrystal with an asymmetric tilt grain boundary are simulated atomistically, introducing effects of dislocation interactions beyond linear elastic ones. The observed responses as functions of the number of explicitly modeled dislocations and the magnitude of the applied stress are discussed. Typical conditions for the simulations consist of thermal relaxation room temperature, five active dislocations inserted within a 6.5-million-atom cell, and an additional fourteen dislocations represented within the atomistic simulation by their elastic strain fields. The dislocations are initially distributed according to linear elastic estimates of their positions in a double-ended pile-up from a chosen far-field stress. The whole cell is allowed to relax according to a procedure to be described. In the ensuing simulations, the system is propagated for some substantial period of time (lOs of ps), followed by small increments of strain. After a number of such increments, we observe all of the anticipated events. Usually several of the closest dislocations are absorbed into the grain boundary, resulting in varying amounts of reconstruction. Reflections from the boundary are common and show a strong dependence on sample thickness. Transmission events are seen on both slip systems in the other grain. The particulars of these events will be described as well.
Tang, M; Kubin, L P
2001-05-01
In order to study the dislocation density evolution of body centered cubic (bcc) crystals at low temperature by dislocation dynamics (DD) simulations, we investigated carefully three different boundary conditions (BC) for DD, i.e., the quasi-free surface BC, the flux-balanced BC, and the periodic BC. The latter two BCs can account for the dislocation loss from the boundary of the finite simulation box. PBC can also eliminate the influence of surfaces and improve the line connectivity. We have found that the PBC provides a convenient and effective boundary condition for DD simulations and have applied it to the study of dislocation density evolution of bcc metals during stage 0 deformation at low temperature.
NASA Astrophysics Data System (ADS)
Zhu, Yichao; Niu, Xiaohua; Xiang, Yang
2016-11-01
In continuum models of dislocations, proper formulations of short-range elastic interactions of dislocations are crucial for capturing various types of dislocation patterns formed in crystalline materials. In this article, the continuum dynamics of straight dislocations distributed on two parallel slip planes is modelled through upscaling the underlying discrete dislocation dynamics. Two continuum velocity field quantities are introduced to facilitate the discrete-to-continuum transition. The first one is the local migration velocity of dislocation ensembles which is found fully independent of the short-range dislocation correlations. The second one is the decoupling velocity of dislocation pairs controlled by a threshold stress value, which is proposed to be the effective flow stress for single slip systems. Compared to the almost ubiquitously adopted Taylor relationship, the derived flow stress formula exhibits two features that are more consistent with the underlying discrete dislocation dynamics: (i) the flow stress increases with the in-plane component of the dislocation density only up to a certain value, hence the derived formula admits a minimum inter-dislocation distance within slip planes; (ii) the flow stress smoothly transits to zero when all dislocations become geometrically necessary dislocations. A regime under which inhomogeneities in dislocation density grow is identified, and is further validated through comparison with discrete dislocation dynamical simulation results. Based on the findings in this article and in our previous works, a general strategy for incorporating short-range dislocation correlations into continuum models of dislocations is proposed.
Atomistic simulations of dislocation-interface interactions in the Cu-Ni multilayer system
NASA Astrophysics Data System (ADS)
Rao, S. I.; Hazzledine, P. M.
2000-09-01
Experimental results show that a nanolayered composite structure made of two kinds of metals strengthens dramatically as the layer thickness is reduced. In epitaxial systems, this strengthening has been attributed to the modulus, lattice parameter, gamma surface and slip-plane mismatches between adjacent layers. The modulus mismatch (the Koehler barrier) introduces a force between a dislocation and its image in the interface. The lattice parameter mismatch generates oscillating coherency stresses and van der Merwe misfit dislocations at or near the interfaces, which interact with mobile dislocations. The gamma surface (chemical) mismatch introduces a localized force on gliding dislocations due to core energy changes at or near the interfaces. Slip-plane misorientations across the interfaces require mobile screw dislocations to cross-slip for slip transmission and other dislocations to leave a difference dislocation at the interface. In this paper, atomistic simulations using the embedded-atom method are used to study the four components of dislocation-interface interactions in epitaxial Cu-Ni multilayers in a systematic fashion. The interaction of misfit dislocations with mobile dislocations is modelled using continuum theory. In thick Cu-Ni bilayers, the Koehler barrier is almost independent of interface orientation and dislocation character and is equal to 0.01mu 0.015mu but, when the layer thickness is comparable with the core width of a dislocation, the Koehler barrier falls rapidly (from 0.01mu at a wavelength of 10 nm to 0.004mu at 1.75 nm). This behaviour is in accordance with available experimental observations in the literature on the yield of epitaxial Cu-Ni multilayered systems. The gamma surface mismatch or chemical strengthening component of the blocking strength of Cu-Ni interfaces to (a/2)𘜎¢ screw dislocations is 0.003mu, a factor of three lower than the Koehler stress. Coherency stresses, apart from exerting direct forces on dislocations
Discrete event simulation in the artificial intelligence environment
Egdorf, H.W.; Roberts, D.J.
1987-01-01
Discrete Event Simulations performed in an Artificial Intelligence (AI) environment provide benefits in two major areas. The productivity provided by Object Oriented Programming, Rule Based Programming, and AI development environments allows simulations to be developed and maintained more efficiently than conventional environments allow. Secondly, the use of AI techniques allows direct simulation of human decision making processes and Command and Control aspects of a system under study. An introduction to AI techniques is presented. Two discrete event simulations produced in these environments are described. Finally, a software engineering methodology is discussed that allows simulations to be designed for use in these environments. 3 figs.
Optimization of Operations Resources via Discrete Event Simulation Modeling
NASA Technical Reports Server (NTRS)
Joshi, B.; Morris, D.; White, N.; Unal, R.
1996-01-01
The resource levels required for operation and support of reusable launch vehicles are typically defined through discrete event simulation modeling. Minimizing these resources constitutes an optimization problem involving discrete variables and simulation. Conventional approaches to solve such optimization problems involving integer valued decision variables are the pattern search and statistical methods. However, in a simulation environment that is characterized by search spaces of unknown topology and stochastic measures, these optimization approaches often prove inadequate. In this paper, we have explored the applicability of genetic algorithms to the simulation domain. Genetic algorithms provide a robust search strategy that does not require continuity and differentiability of the problem domain. The genetic algorithm successfully minimized the operation and support activities for a space vehicle, through a discrete event simulation model. The practical issues associated with simulation optimization, such as stochastic variables and constraints, were also taken into consideration.
Discrete-Event Simulation in Chemical Engineering.
ERIC Educational Resources Information Center
Schultheisz, Daniel; Sommerfeld, Jude T.
1988-01-01
Gives examples, descriptions, and uses for various types of simulation systems, including the Flowtran, Process, Aspen Plus, Design II, GPSS, Simula, and Simscript. Explains similarities in simulators, terminology, and a batch chemical process. Tables and diagrams are included. (RT)
Understanding of edge and screw dislocations in nanostructures by modeling and simulations
NASA Astrophysics Data System (ADS)
Dontsova, Evgeniya
The role of the extended dislocation defects in nanostructures only recently began to be explored. In bulk materials, dislocations are modeled only away from their cores within the framework of the continuum mechanics. It is known that applying continuum modeling in the core region leads to divergences. In nanostructures, the core region dominates and new investigation methods are needed. This work contributes to the fundamental understanding of the role of dislocations in important carbon and zinc oxide nanostructures, by using atomistic investigation methods. In quasi-zero-dimensional structures, thesis describes the first attempt to rationalize dislocation processes in carbon nano-onions. Experiments show that carbon nano-onions exhibit an unusual dislocation dynamics with unexpected attraction of outer edge dislocation towards the core. Atomistic calculations combined with rigorous energy analysis attribute this behavior to an unusual inward driving force on the outer edge dislocation associated with a reduction in the number of dangling bonds. Moving on to quasi-one-dimensional nanostructures, we study the stability of screw-dislocated zinc oxide structures in the wurtzite phase with a symmetry-adapted molecular dynamics methodology, which introduces a significant simplification in the simulation domain size by accounting for the helical symmetry explicitly. The goal is to provide the theoretical support for a universal screw-dislocation-driven growth mechanism suggested by recent experiments. Moreover, the effects of axial screw dislocations on the electronic properties in helical zinc oxide nanowires and nanotubes are explored. We demonstrate significant screw-dislocation-induced band gap modifications that originate in the highly distorted cores. Finally, using the same objective technique, we investigate the stability against torsional deformations of quasi-one-dimensional graphene nanoribbons with bare, F-, and OH-saturated armchair edges. The prevalence
Analysis of dislocation pile-ups using a dislocation-based continuum theory
NASA Astrophysics Data System (ADS)
Schulz, K.; Dickel, D.; Schmitt, S.; Sandfeld, S.; Weygand, D.; Gumbsch, P.
2014-03-01
The increasing demand for materials with well-defined microstructure, accompanied by the advancing miniaturization of devices, is the reason for the growing interest in physically motivated, dislocation-based continuum theories of plasticity. In recent years, various advanced continuum theories have been introduced, which are able to described the motion of straight and curved dislocation lines. The focus of this paper is the question of how to include fundamental properties of discrete dislocations during their motion and interaction in a continuum dislocation dynamics (CDD) theory. In our CDD model, we obtain elastic interaction stresses for the bundles of dislocations by a mean-field stress, which represents long-range stress components, and a short range corrective stress component, which represents the gradients of the local dislocation density. The attracting and repelling behavior of bundles of straight dislocations of the same and opposite sign are analyzed. Furthermore, considering different dislocation pile-up systems, we show that the CDD formulation can solve various fundamental problems of micro-plasticity. To obtain a mesh size independent formulation (which is a prerequisite for further application of the theory to more complex situations), we propose a discretization dependent scaling of the short range interaction stress. CDD results are compared to analytical solutions and benchmark data obtained from discrete dislocation simulations.
Harnessing atomistic simulations to predict the rate at which dislocations overcome obstacles
NASA Astrophysics Data System (ADS)
Saroukhani, S.; Nguyen, L. D.; Leung, K. W. K.; Singh, C. V.; Warner, D. H.
2016-05-01
Predicting the rate at which dislocations overcome obstacles is key to understanding the microscopic features that govern the plastic flow of modern alloys. In this spirit, the current manuscript examines the rate at which an edge dislocation overcomes an obstacle in aluminum. Predictions were made using different popular variants of Harmonic Transition State Theory (HTST) and compared to those of direct Molecular Dynamics (MD) simulations. The HTST predictions were found to be grossly inaccurate due to the large entropy barrier associated with the dislocation-obstacle interaction. Considering the importance of finite temperature effects, the utility of the Finite Temperature String (FTS) method was then explored. While this approach was found capable of identifying a prominent reaction tube, it was not capable of computing the free energy profile along the tube. Lastly, the utility of the Transition Interface Sampling (TIS) approach was explored, which does not need a free energy profile and is known to be less reliant on the choice of reaction coordinate. The TIS approach was found capable of accurately predicting the rate, relative to direct MD simulations. This finding was utilized to examine the temperature and load dependence of the dislocation-obstacle interaction in a simple periodic cell configuration. An attractive rate prediction approach combining TST and simple continuum models is identified, and the strain rate sensitivity of individual dislocation obstacle interactions is predicted.
Atomistic simulations of the formation of
NASA Astrophysics Data System (ADS)
Dai, Cong; Balogh, Levente; Yao, Zhongwen; Daymond, Mark R.
2016-09-01
The formation of
Methodology for characterizing modeling and discretization uncertainties in computational simulation
ALVIN,KENNETH F.; OBERKAMPF,WILLIAM L.; RUTHERFORD,BRIAN M.; DIEGERT,KATHLEEN V.
2000-03-01
This research effort focuses on methodology for quantifying the effects of model uncertainty and discretization error on computational modeling and simulation. The work is directed towards developing methodologies which treat model form assumptions within an overall framework for uncertainty quantification, for the purpose of developing estimates of total prediction uncertainty. The present effort consists of work in three areas: framework development for sources of uncertainty and error in the modeling and simulation process which impact model structure; model uncertainty assessment and propagation through Bayesian inference methods; and discretization error estimation within the context of non-deterministic analysis.
NASA Astrophysics Data System (ADS)
Ouyanga, Chaojun; Lia, Zhenhuan; Huanga, Minsheng; Hua, Lili; Houa, Chuantao
2009-11-01
2D discrete dislocation dynamic modeling of compressed micro-pillars attached on a huge base is executed to study the size-dependent microplastic behavior of micro-pillars and the corresponding size effect. In addition to the conventional dimensional parameters of the micro-pillar such as the micro-pillar size and the height-to-width ratio, the micro-pillar taper angle and the dislocation slip plane orientation angle in the micro-pillar are also considered to address the size effect and its rich underlying mechanism. Computational results show that there are at least two operating mechanisms responsible for the plastic behavior of micro-pillars. One is associated with the dislocation free slip-out from the micro-pillar sidewall; the other is related to the dislocation pile-up at the base and the top end of the pillar. The overall mechanism governing the size effect of the micro-pillar rests with multi-factors, including the micro-pillar size, the height-to-width ratio, the micro-pillar taper and the slip plane orientation angle; however, whether the "free slip band" exists or not is the most important denotation. The well-known Schmid law still validates in the slender micro-pillars due to existence of the free slip band, whereas it may fail in the podgier micro-pillars due to absence of the free slip band; as a result, a complicated even "reverse" size effect appears.
Exploring Discretization Error in Simulation-Based Aerodynamic Databases
NASA Technical Reports Server (NTRS)
Aftosmis, Michael J.; Nemec, Marian
2010-01-01
This work examines the level of discretization error in simulation-based aerodynamic databases and introduces strategies for error control. Simulations are performed using a parallel, multi-level Euler solver on embedded-boundary Cartesian meshes. Discretization errors in user-selected outputs are estimated using the method of adjoint-weighted residuals and we use adaptive mesh refinement to reduce these errors to specified tolerances. Using this framework, we examine the behavior of discretization error throughout a token database computed for a NACA 0012 airfoil consisting of 120 cases. We compare the cost and accuracy of two approaches for aerodynamic database generation. In the first approach, mesh adaptation is used to compute all cases in the database to a prescribed level of accuracy. The second approach conducts all simulations using the same computational mesh without adaptation. We quantitatively assess the error landscape and computational costs in both databases. This investigation highlights sensitivities of the database under a variety of conditions. The presence of transonic shocks or the stiffness in the governing equations near the incompressible limit are shown to dramatically increase discretization error requiring additional mesh resolution to control. Results show that such pathologies lead to error levels that vary by over factor of 40 when using a fixed mesh throughout the database. Alternatively, controlling this sensitivity through mesh adaptation leads to mesh sizes which span two orders of magnitude. We propose strategies to minimize simulation cost in sensitive regions and discuss the role of error-estimation in database quality.
Discrete Diffusion Monte Carlo for grey Implicit Monte Carlo simulations.
Densmore, J. D.; Urbatsch, T. J.; Evans, T. M.; Buksas, M. W.
2005-01-01
Discrete Diffusion Monte Carlo (DDMC) is a hybrid transport-diffusion method for Monte Carlo simulations in diffusive media. In DDMC, particles take discrete steps between spatial cells according to a discretized diffusion equation. Thus, DDMC produces accurate solutions while increasing the efficiency of the Monte Carlo calculation. In this paper, we extend previously developed DDMC techniques in several ways that improve the accuracy and utility of DDMC for grey Implicit Monte Carlo calculations. First, we employ a diffusion equation that is discretized in space but is continuous time. Not only is this methodology theoretically more accurate than temporally discretized DDMC techniques, but it also has the benefit that a particle's time is always known. Thus, there is no ambiguity regarding what time to assign a particle that leaves an optically thick region (where DDMC is used) and begins transporting by standard Monte Carlo in an optically thin region. In addition, we treat particles incident on an optically thick region using the asymptotic diffusion-limit boundary condition. This interface technique can produce accurate solutions even if the incident particles are distributed anisotropically in angle. Finally, we develop a method for estimating radiation momentum deposition during the DDMC simulation. With a set of numerical examples, we demonstrate the accuracy and efficiency of our improved DDMC method.
Kolluri, Kedarnath; Gungor, M. Rauf; Maroudas, Dimitrios
2009-05-01
We report results of large-scale molecular-dynamics simulations of dynamic deformation under biaxial tensile strain of prestrained single-crystalline nanometer-scale-thick face-centered cubic (fcc) copper films. Our results show that stacking faults, which are abundantly present in fcc metals, may play a significant role in the dissociation, cross slip, and eventual annihilation of dislocations in small-volume structures of fcc metals. The underlying mechanisms are mediated by interactions within and between extended dislocations that lead to annihilation of Shockley partial dislocations or formation of perfect dislocations. Our findings demonstrate dislocation starvation in small-volume structures with ultrathin film geometry, governed by a mechanism other than dislocation escape to free surfaces, and underline the significant role of geometry in determining the mechanical response of metallic small-volume structures.
Synchronization of autonomous objects in discrete event simulation
NASA Technical Reports Server (NTRS)
Rogers, Ralph V.
1990-01-01
Autonomous objects in event-driven discrete event simulation offer the potential to combine the freedom of unrestricted movement and positional accuracy through Euclidean space of time-driven models with the computational efficiency of event-driven simulation. The principal challenge to autonomous object implementation is object synchronization. The concept of a spatial blackboard is offered as a potential methodology for synchronization. The issues facing implementation of a spatial blackboard are outlined and discussed.
NASA Astrophysics Data System (ADS)
Fan, Haidong; Wang, Qingyuan; Ouyang, Chaojun
2015-10-01
The defect-free channels were frequently observed in irradiated materials, i.e. copper, as a result of the stacking fault tetrahedron (SFT) interactions with dislocations. However, the underlying mechanisms for this process are still unclear to date. To address them, a comprehensive study on the interactions between SFTs and mixed dislocations was performed using molecular dynamics simulations. In particular, eight interaction geometries were considered, in terms of the dislocation Burgers vector directions, dislocation gliding directions and intersection positions on SFT. Various interaction outcomes were revealed after dislocation detachment. (1) SFT is fully absorbed through the transformation into Lomer dislocations, and subsequently moves out of free surfaces along the dislocation. (2) SFT is partially absorbed with the absorbed SFT base moving out of free surfaces along the dislocation. (3) SFT is not absorbed but sheared with ledges left on the SFT faces. (4) SFT is unaffected by the mixed dislocation. The current simulations, especially the full SFT absorption, provide important insights into the forming mechanisms of defect-free channels in irradiated materials.
Disaster Response Modeling Through Discrete-Event Simulation
NASA Technical Reports Server (NTRS)
Wang, Jeffrey; Gilmer, Graham
2012-01-01
Organizations today are required to plan against a rapidly changing, high-cost environment. This is especially true for first responders to disasters and other incidents, where critical decisions must be made in a timely manner to save lives and resources. Discrete-event simulations enable organizations to make better decisions by visualizing complex processes and the impact of proposed changes before they are implemented. A discrete-event simulation using Simio software has been developed to effectively analyze and quantify the imagery capabilities of domestic aviation resources conducting relief missions. This approach has helped synthesize large amounts of data to better visualize process flows, manage resources, and pinpoint capability gaps and shortfalls in disaster response scenarios. Simulation outputs and results have supported decision makers in the understanding of high risk locations, key resource placement, and the effectiveness of proposed improvements.
Advanced time integration algorithms for dislocation dynamics simulations of work hardening
Sills, Ryan B.; Aghaei, Amin; Cai, Wei
2016-04-25
Efficient time integration is a necessity for dislocation dynamics simulations of work hardening to achieve experimentally relevant strains. In this work, an efficient time integration scheme using a high order explicit method with time step subcycling and a newly-developed collision detection algorithm are evaluated. First, time integrator performance is examined for an annihilating Frank–Read source, showing the effects of dislocation line collision. The integrator with subcycling is found to significantly out-perform other integration schemes. The performance of the time integration and collision detection algorithms is then tested in a work hardening simulation. The new algorithms show a 100-fold speed-up relativemore » to traditional schemes. As a result, subcycling is shown to improve efficiency significantly while maintaining an accurate solution, and the new collision algorithm allows an arbitrarily large time step size without missing collisions.« less
Advanced time integration algorithms for dislocation dynamics simulations of work hardening
NASA Astrophysics Data System (ADS)
Sills, Ryan B.; Aghaei, Amin; Cai, Wei
2016-05-01
Efficient time integration is a necessity for dislocation dynamics simulations of work hardening to achieve experimentally relevant strains. In this work, an efficient time integration scheme using a high order explicit method with time step subcycling and a newly-developed collision detection algorithm are evaluated. First, time integrator performance is examined for an annihilating Frank-Read source, showing the effects of dislocation line collision. The integrator with subcycling is found to significantly out-perform other integration schemes. The performance of the time integration and collision detection algorithms is then tested in a work hardening simulation. The new algorithms show a 100-fold speed-up relative to traditional schemes. Subcycling is shown to improve efficiency significantly while maintaining an accurate solution, and the new collision algorithm allows an arbitrarily large time step size without missing collisions.
Yamakov, V.; Wolf, D.; Phillpot, S. R.; Mukherjee, A. K.; Gleiter, H.; Materials Science Division; Univ. of California; Forschungszentrum Karlsruhe
2002-09-01
The mechanical behaviour of nanocrystalline materials (that is, polycrystals with a grain size of less than 100 nm) remains controversial. Although it is commonly accepted that the intrinsic deformation behaviour of these materials arises from the interplay between dislocation and grain-boundary processes, little is known about the specific deformation mechanisms. Here we use large-scale molecular-dynamics simulations to elucidate this intricate interplay during room-temperature plastic deformation of model nanocrystalline Al microstructures. We demonstrate that, in contrast to coarse-grained Al, mechanical twinning may play an important role in the deformation behaviour of nanocrystalline Al. Our results illustrate that this type of simulation has now advanced to a level where it provides a powerful new tool for elucidating and quantifying-in a degree of detail not possible experimentally-the atomic-level mechanisms controlling the complex dislocation and grain-boundary processes in heavily deformed materials with a submicrometre grain size.
Yamakov, Vesselin; Wolf, Dieter; Phillpot, Simon R; Mukherjee, Amiya K; Gleiter, Herbert
2002-09-01
The mechanical behaviour of nanocrystalline materials (that is, polycrystals with a grain size of less than 100 nm) remains controversial. Although it is commonly accepted that the intrinsic deformation behaviour of these materials arises from the interplay between dislocation and grain-boundary processes, little is known about the specific deformation mechanisms. Here we use large-scale molecular-dynamics simulations to elucidate this intricate interplay during room-temperature plastic deformation of model nanocrystalline Al microstructures. We demonstrate that, in contrast to coarse-grained Al, mechanical twinning may play an important role in the deformation behaviour of nanocrystalline Al. Our results illustrate that this type of simulation has now advanced to a level where it provides a powerful new tool for elucidating and quantifying--in a degree of detail not possible experimentally--the atomic-level mechanisms controlling the complex dislocation and grain-boundary processes in heavily deformed materials with a submicrometre grain size. PMID:12618848
Discrete event simulation in an artificial intelligence environment: Some examples
Roberts, D.J.; Farish, T.
1991-01-01
Several Los Alamos National Laboratory (LANL) object-oriented discrete-event simulation efforts have been completed during the past three years. One of these systems has been put into production and has a growing customer base. Another (started two years earlier than the first project) was completed but has not yet been used. This paper will describe these simulation projects. Factors which were pertinent to the success of the one project, and to the failure of the second project will be discussed (success will be measured as the extent to which the simulation model was used as originally intended). 5 figs.
NASA Astrophysics Data System (ADS)
Hussein, Ahmed M.; El-Awady, Jaafar A.
2016-06-01
Discrete dislocation dynamics simulations were performed to investigate the dislocation microstructure evolution and cyclic hardening during the early stages of fatigue loading in nickel single crystals. The effects of the crystal size and initial dislocation densities on both the mechanical response and the evolution of dislocation microstructure were quantified. Crystals having an initial dislocation density of 1012 m-2 and diameter less than 2.0 μm do not show any dislocation density multiplication or cyclic hardening. In contrast, crystals having the same initial dislocation density and diameters larger than 2.0 μm show a significant dislocation density accumulation in the form of dislocation cell-like structures, even after only a few number of loading cycles. This dislocation density accumulation was also accompanied by considerable cyclic hardening. The dislocation cell size and its wall thickness increase with increasing crystal size. With increasing dislocation density the critical crystal size, at which dislocation cell-structures form, decreases. The information theoretic entropy is utilized as a metric to quantify the extent of dislocation patterning and the formation and evolution of dislocation cell structures over time. Cross-slip was found to play a dominant role in the dislocation cell-structure formation. Further insights on the mechanisms contributing to the observed behavior are presented and discussed.
Spurious haloes and discreteness-driven relaxation in cosmological simulations
NASA Astrophysics Data System (ADS)
Power, C.; Robotham, A. S. G.; Obreschkow, D.; Hobbs, A.; Lewis, G. F.
2016-10-01
There is strong evidence that cosmological N-body simulations dominated by warm dark matter (WDM) contain spurious or unphysical haloes, most readily apparent as regularly spaced low-mass haloes strung along filaments. We show that spurious haloes are a feature of traditional N-body simulations of cosmological structure formation models, including WDM and cold dark matter models, in which gravitational collapse proceeds in an initially anisotropic fashion, and arises naturally as a consequence of discreteness-driven relaxation. We demonstrate this using controlled N-body simulations of plane-symmetric collapse and show that spurious haloes are seeded at shell crossing by localized velocity perturbations induced by the discrete nature of the density field, and that their characteristic separation should be approximately the mean inter-particle separation of the N-body simulation, which is fixed by the mass resolution within the volume. Using cosmological N-body simulations in which particles are split into two collisionless components of fixed mass ratio, we find that the spatial distribution of the two components show signatures of discreteness-driven relaxation on both large and small scales. Adopting a spline kernel gravitational softening that is of order the comoving mean inter-particle separation helps to suppress the effect of discreteness-driven relaxation, but cannot eliminate it completely. These results provide further motivation for recent developments of new algorithms, which include, for example, revisions of the traditional N-body approach by means of spatially adaptive anistropric gravitational softenings or explicit solution of the evolution of dark matter in phase space.
Parallel discrete-event simulation of FCFS stochastic queueing networks
NASA Technical Reports Server (NTRS)
Nicol, David M.
1988-01-01
Physical systems are inherently parallel. Intuition suggests that simulations of these systems may be amenable to parallel execution. The parallel execution of a discrete-event simulation requires careful synchronization of processes in order to ensure the execution's correctness; this synchronization can degrade performance. Largely negative results were recently reported in a study which used a well-known synchronization method on queueing network simulations. Discussed here is a synchronization method (appointments), which has proven itself to be effective on simulations of FCFS queueing networks. The key concept behind appointments is the provision of lookahead. Lookahead is a prediction on a processor's future behavior, based on an analysis of the processor's simulation state. It is shown how lookahead can be computed for FCFS queueing network simulations, give performance data that demonstrates the method's effectiveness under moderate to heavy loads, and discuss performance tradeoffs between the quality of lookahead, and the cost of computing lookahead.
Mapping Strain-rate Dependent Dislocation-Defect Interactions by Atomistic Simulations
Fan, Yue; Osetskiy, Yury N; Yip, Sidney; Yildiz-Botterud, Bilge
2013-01-01
Probing the mechanisms of defect-defect interactions at strain rates lower than 106 s-1 is an unresolved challenge to date to molecular dynamics (MD) techniques. Here we propose a novel atomistic approach based on transition state theory and the concept of a strain-dependent effective activation barrier that is capable of simulating the kinetics of dislocation-defect interactions at virtually any strain rate, exemplified within 10-7 to 107 s-1. We apply this approach to the problem of an edge dislocation colliding with a cluster of self-interstitial atoms (SIA) under shear deformation. Using an activation-relaxation algorithm (1), we uncover a unique strain-rate dependent trigger mechanism that allows the SIA cluster to be absorbed during the process leading to dislocation climb. Guided by this finding, we determine the activation barrier of the trigger mechanism as a function of shear strain, and use that in a coarse-graining rate equation formulation for constructing a mechanism map in the phase space of strain-rate and temperature. Our predictions of a crossover from a defect recovery at the low strain rate regime to defect absorption behavior in the high strain-rate regime are validated against our own independent, direct MD simulations at 105 to 107 s-1. Implications of the present approach for probing molecular-level mechanisms in strain-rate regimes previously considered inaccessible to atomistic simulations are discussed.
Chen, Qian
2008-01-01
The generation, motion, and interaction of dislocations play key roles during the plastic deformation process of crystalline solids. 3D Dislocation Dynamics has been employed as a mesoscale simulation algorithm to investigate the collective and cooperative behavior of dislocations. Most current research on 3D Dislocation Dynamics is based on the solutions available in the framework of classical isotropic elasticity. However, due to some degree of elastic anisotropy in almost all crystalline solids, it is very necessary to extend 3D Dislocation Dynamics into anisotropic elasticity. In this study, first, the details of efficient and accurate incorporation of the fully anisotropic elasticity into 3D discrete Dislocation Dynamics by numerically evaluating the derivatives of Green's functions are described. Then the intrinsic properties of perfect dislocations, including their stability, their core properties and disassociation characteristics, in newly discovered rare earth-based intermetallics and in conventional intermetallics are investigated, within the framework of fully anisotropic elasticity supplemented with the atomistic information obtained from the ab initio calculations. Moreover, the evolution and interaction of dislocations in these intermetallics as well as the role of solute segregation are presented by utilizing fully anisotropic 3D dislocation dynamics. The results from this work clearly indicate the role and the importance of elastic anisotropy on the evolution of dislocation microstructures, the overall ductility and the hardening behavior in these systems.
Discrete dipole approximation simulation of bead enhanced diffraction grating biosensor
NASA Astrophysics Data System (ADS)
Arif, Khalid Mahmood
2016-08-01
We present the discrete dipole approximation simulation of light scattering from bead enhanced diffraction biosensor and report the effect of bead material, number of beads forming the grating and spatial randomness on the diffraction intensities of 1st and 0th orders. The dipole models of gratings are formed by volume slicing and image processing while the spatial locations of the beads on the substrate surface are randomly computed using discrete probability distribution. The effect of beads reduction on far-field scattering of 632.8 nm incident field, from fully occupied gratings to very coarse gratings, is studied for various bead materials. Our findings give insight into many difficult or experimentally impossible aspects of this genre of biosensors and establish that bead enhanced grating may be used for rapid and precise detection of small amounts of biomolecules. The results of simulations also show excellent qualitative similarities with experimental observations.
Three dimensional Discrete Particle Simulation about the AFE geometry
NASA Technical Reports Server (NTRS)
Feiereisen, William J.; Mcdonald, Jeffrey D.; Fallavollita, Michael A.
1990-01-01
The Discrete Particle Simulation method, due to Baganoff, has recently been extended to allow representation of gases composed of multiple species, to general power-law molecular interactions and to permit flows in thermal non-equilibrium. Particular attention has been paid to the implementation of this physics while retaining the efficiency of the original algorithm. Here, the enhanced algorithm is applied to the simulation of the flow field about the Aeroassisted Flight Experiment (AFE) vehicle with the same flight parameters as in a previous paper. The enhancements to the algorithm are introduced and comparisons are made to the previous calculation.
Three dimensional discrete particle simulation of an AOTV
NASA Technical Reports Server (NTRS)
Feiereisen, William J.; Mcdonald, Jeffrey D.
1989-01-01
A discrete Particle Simulation method, recently formulated by Baganoff, is discussed in the context of its application to the simulation of the flow field about the Aeroassisted Flight Experiment (AFE). As a basis for discussion the current algorithm is first described. Because of the use of a cubic Cartesian mesh, the representation of the geometry is different than that of other particle methods and an algorithm for its generation is discussed. The method is applied to test problems and then to the AFE calculation with the use of 9.52 million particles and 432,000 cells.
Li, Zhelong; Zhang, Dongxiao; Li, Xiqing
2010-02-15
Advances in pore structure characterization and lattice-Boltzmann (LB) simulations of flow fields in pore spaces are making mechanistic simulations of colloid transport in real porous media a realistic goal. The primary challenge to reach this goal may be the computational demand of LB flow simulations in discretized porous medium domains at an assemblage scale. In this work, flow fields in simple cubic and dense packing systems were simulated at different discretization resolutions using the LB method. The simulated flow fields were incorporated into to a three-dimensional particle tracking model to simulate colloid transport in the two systems. The simulated colloid deposition tended to become asymptotic at a critical discretization resolution (voxel-grain size ratio = 0.01) at groundwater flow regimes for colloids down to submicrometer level under favorable conditions and down to around 1 microm under unfavorable conditions. The average simulated fluid velocities near grain surfaces were extracted to explain the sensitivities of simulated depositions to space discretization under both conditions. At the critical discretization resolution, current computation capacity would allow flow simulations and particle tracking in assemblage porous medium domains. In addition, particle tracking simulations revealed that colloids may be retained in flow vortices under conditions both favorable and unfavorable for deposition. Colloid retention in flow vortices has been proposed only very recently. Here we provide a mechanistic confirmation to this novel retention process. PMID:20088544
Identification of micro parameters for discrete element simulation of agglomerates
NASA Astrophysics Data System (ADS)
Palis, Stefan; Antonyuk, Sergiy; Dosta, Maksym; Heinrich, Stefan
2013-06-01
The mechanical behaviour of solid particles like agglomerates, granules or crystals strongly depends on their micro structure, e.g. structural defects and porosity. In order to model the mechanical behaviour of these inhomogeneous media the discrete element method has been proven to be an appropriate tool. The model parameters used are typically micro parameters like bond stiffness, particle-particle contact stiffness, strength of the bonds. Due to the lack of general methods for a direct micro parameter determination, normally laborious parameter adaptation has to be done in order to fit experiment and simulation. In this contribution a systematic and automatic way for parameter adaptation using real experiments is proposed. Due to the fact, that discrete element models are typically systems of differential equations of very high order, gradient based methods are not suitable. Hence, the focus will be on derivative free methods.
Modelling and real-time simulation of continuous-discrete systems in mechatronics
Lindow, H.
1996-12-31
This work presents a methodology for simulation and modelling of systems with continuous - discrete dynamics. It derives hybrid discrete event models from Lagrange`s equations of motion. This method combines continuous mechanical, electrical and thermodynamical submodels on one hand with discrete event models an the other hand into a hybrid discrete event model. This straight forward software development avoids numeric overhead.
Controlling seepage in discrete particle simulations of biological systems.
Gardiner, Bruce S; Joldes, Grand R; Wong, Kelvin K L; Tan, Chin Wee; Smith, David W
2016-01-01
It is now commonplace to represent materials in a simulation using assemblies of discrete particles. Sometimes, one wishes to maintain the integrity of boundaries between particle types, for example, when modelling multiple tissue layers. However, as the particle assembly evolves during a simulation, particles may pass across interfaces. This behaviour is referred to as 'seepage'. The aims of this study were (i) to examine the conditions for seepage through a confining particle membrane and (ii) to define some simple rules that can be employed to control seepage. Based on the force-deformation response of spheres with various sizes and stiffness, we develop analytic expressions for the force required to move a 'probe particle' between confining 'membrane particles'. We analyse the influence that particle's size and stiffness have on the maximum force that can act on the probe particle before the onset of seepage. The theoretical results are applied in the simulation of a biological cell under unconfined compression. PMID:26629728
Desktop Modeling and Simulation: Parsimonious, yet Effective Discrete-Event Simulation Analysis
NASA Technical Reports Server (NTRS)
Bradley, James R.
2012-01-01
This paper evaluates how quickly students can be trained to construct useful discrete-event simulation models using Excel The typical supply chain used by many large national retailers is described, and an Excel-based simulation model is constructed of it The set of programming and simulation skills required for development of that model are then determined we conclude that six hours of training are required to teach the skills to MBA students . The simulation presented here contains all fundamental functionallty of a simulation model, and so our result holds for any discrete-event simulation model. We argue therefore that Industry workers with the same technical skill set as students having completed one year in an MBA program can be quickly trained to construct simulation models. This result gives credence to the efficacy of Desktop Modeling and Simulation whereby simulation analyses can be quickly developed, run, and analyzed with widely available software, namely Excel.
Transport and discrete particle noise in gyrokinetic simulations
NASA Astrophysics Data System (ADS)
Jenkins, Thomas; Lee, W. W.
2006-10-01
We present results from our recent investigations regarding the effects of discrete particle noise on the long-time behavior and transport properties of gyrokinetic particle-in-cell simulations. It is found that the amplitude of nonlinearly saturated drift waves is unaffected by discreteness-induced noise in plasmas whose behavior is dominated by a single mode in the saturated state. We further show that the scaling of this noise amplitude with particle count is correctly predicted by the fluctuation-dissipation theorem, even though the drift waves have driven the plasma from thermal equilibrium. As well, we find that the long-term behavior of the saturated system is unaffected by discreteness-induced noise even when multiple modes are included. Additional work utilizing a code with both total-f and δf capabilities is also presented, as part of our efforts to better understand the long- time balance between entropy production, collisional dissipation, and particle/heat flux in gyrokinetic plasmas.
Discrete Stochastic Simulation Methods for Chemically Reacting Systems
Cao, Yang; Samuels, David C.
2012-01-01
Discrete stochastic chemical kinetics describe the time evolution of a chemically reacting system by taking into account the fact that in reality chemical species are present with integer populations and exhibit some degree of randomness in their dynamical behavior. In recent years, with the development of new techniques to study biochemistry dynamics in a single cell, there are increasing studies using this approach to chemical kinetics in cellular systems, where the small copy number of some reactant species in the cell may lead to deviations from the predictions of the deterministic differential equations of classical chemical kinetics. This chapter reviews the fundamental theory related to stochastic chemical kinetics and several simulation methods that are based on that theory. We focus on non-stiff biochemical systems and the two most important discrete stochastic simulation methods: Gillespie's Stochastic Simulation Algorithm (SSA) and the tau-leaping method. Different implementation strategies of these two methods are discussed. Then we recommend a relatively simple and efficient strategy that combines the strengths of the two methods: the hybrid SSA/tau-leaping method. The implementation details of the hybrid strategy are given here and a related software package is introduced. Finally, the hybrid method is applied to simple biochemical systems as a demonstration of its application. PMID:19216925
Combined Simulated Annealing Algorithm for the Discrete Facility Location Problem
Qin, Jin; Ni, Ling-lin; Shi, Feng
2012-01-01
The combined simulated annealing (CSA) algorithm was developed for the discrete facility location problem (DFLP) in the paper. The method is a two-layer algorithm, in which the external subalgorithm optimizes the decision of the facility location decision while the internal subalgorithm optimizes the decision of the allocation of customer's demand under the determined location decision. The performance of the CSA is tested by 30 instances with different sizes. The computational results show that CSA works much better than the previous algorithm on DFLP and offers a new reasonable alternative solution method to it. PMID:23049474
Mapping strain rate dependence of dislocation-defect interactions by atomistic simulations
Fan, Yue; Osetskiy, Yuri N.; Yip, Sidney; Yildiz, Bilge
2013-01-01
Probing the mechanisms of defect–defect interactions at strain rates lower than 106 s−1 is an unresolved challenge to date to molecular dynamics (MD) techniques. Here we propose an original atomistic approach based on transition state theory and the concept of a strain-dependent effective activation barrier that is capable of simulating the kinetics of dislocation–defect interactions at virtually any strain rate, exemplified within 10−7 to 107 s−1. We apply this approach to the problem of an edge dislocation colliding with a cluster of self-interstitial atoms (SIAs) under shear deformation. Using an activation–relaxation algorithm [Kushima A, et al. (2009) J Chem Phys 130:224504], we uncover a unique strain-rate–dependent trigger mechanism that allows the SIA cluster to be absorbed during the process, leading to dislocation climb. Guided by this finding, we determine the activation barrier of the trigger mechanism as a function of shear strain, and use that in a coarse-graining rate equation formulation for constructing a mechanism map in the phase space of strain rate and temperature. Our predictions of a crossover from a defect recovery at the low strain-rate regime to defect absorption behavior in the high strain-rate regime are validated against our own independent, direct MD simulations at 105 to 107 s−1. Implications of the present approach for probing molecular-level mechanisms in strain-rate regimes previously considered inaccessible to atomistic simulations are discussed. PMID:24114271
Discreteness noise versus force errors in N-body simulations
NASA Technical Reports Server (NTRS)
Hernquist, Lars; Hut, Piet; Makino, Jun
1993-01-01
A low accuracy in the force calculation per time step of a few percent for each particle pair is sufficient for collisionless N-body simulations. Higher accuracy is made meaningless by the dominant discreteness noise in the form of two-body relaxation, which can be reduced only by increasing the number of particles. Since an N-body simulation is a Monte Carlo procedure in which each particle-particle force is essentially random, i.e., carries an error of about 1000 percent, the only requirement is a systematic averaging-out of these intrinsic errors. We illustrate these assertions with two specific examples in which individual pairwise forces are deliberately allowed to carry significant errors: tree-codes on supercomputers and algorithms on special-purpose machines with low-precision hardware.
Discrete Element Method Simulation of Nonlinear Viscoelastic Stress Wave Problems
NASA Astrophysics Data System (ADS)
Tang, Zhiping; Horie, Y.; Wang, Wenqiang
2002-07-01
A DEM(Discrete Element Method) simulation of nonlinear viscoelastic stress wave problems is carried out. The interaction forces among elements are described using a model in which neighbor elements are linked by a nonlinear spring and a certain number of Maxwell components in parallel. By making use of exponential relaxation moduli, it is shown that numerical computation of the convolution integral does not require storing and repeatedly calculating strain history, so that the computational cost is dramatically reduced. To validate the viscoelastic DM2 code1, stress wave propagation in a Maxwell rod with one end subjected to a constant stress loading is simulated. Results excellently fit those from the characteristics calculation. The code is then used to investigate the problem of meso-scale damage in a plastic-bonded explosive under shock loading. Results not only show "compression damage", but also reveal a complex damage evolution. They demonstrate a unique capability of DEM in modeling heterogeneous materials.
Performance Analysis of Cloud Computing Architectures Using Discrete Event Simulation
NASA Technical Reports Server (NTRS)
Stocker, John C.; Golomb, Andrew M.
2011-01-01
Cloud computing offers the economic benefit of on-demand resource allocation to meet changing enterprise computing needs. However, the flexibility of cloud computing is disadvantaged when compared to traditional hosting in providing predictable application and service performance. Cloud computing relies on resource scheduling in a virtualized network-centric server environment, which makes static performance analysis infeasible. We developed a discrete event simulation model to evaluate the overall effectiveness of organizations in executing their workflow in traditional and cloud computing architectures. The two part model framework characterizes both the demand using a probability distribution for each type of service request as well as enterprise computing resource constraints. Our simulations provide quantitative analysis to design and provision computing architectures that maximize overall mission effectiveness. We share our analysis of key resource constraints in cloud computing architectures and findings on the appropriateness of cloud computing in various applications.
a Discrete Mathematical Model to Simulate Malware Spreading
NASA Astrophysics Data System (ADS)
Del Rey, A. Martin; Sánchez, G. Rodriguez
2012-10-01
With the advent and worldwide development of Internet, the study and control of malware spreading has become very important. In this sense, some mathematical models to simulate malware propagation have been proposed in the scientific literature, and usually they are based on differential equations exploiting the similarities with mathematical epidemiology. The great majority of these models study the behavior of a particular type of malware called computer worms; indeed, to the best of our knowledge, no model has been proposed to simulate the spreading of a computer virus (the traditional type of malware which differs from computer worms in several aspects). In this sense, the purpose of this work is to introduce a new mathematical model not based on continuous mathematics tools but on discrete ones, to analyze and study the epidemic behavior of computer virus. Specifically, cellular automata are used in order to design such model.
Towards effective flow simulations in realistic discrete fracture networks
NASA Astrophysics Data System (ADS)
Berrone, Stefano; Pieraccini, Sandra; Scialò, Stefano
2016-04-01
We focus on the simulation of underground flow in fractured media, modeled by means of Discrete Fracture Networks. Focusing on a new recent numerical approach proposed by the authors for tackling the problem avoiding mesh generation problems, we further improve the new family of methods making a step further towards effective simulations of large, multi-scale, heterogeneous networks. Namely, we tackle the imposition of Dirichlet boundary conditions in weak form, in such a way that geometrical complexity of the DFN is not an issue; we effectively solve DFN problems with fracture transmissivities spanning many orders of magnitude and approaching zero; furthermore, we address several numerical issues for improving the numerical solution also in quite challenging networks.
Synchronous parallel system for emulation and discrete event simulation
NASA Technical Reports Server (NTRS)
Steinman, Jeffrey S. (Inventor)
1992-01-01
A synchronous parallel system for emulation and discrete event simulation having parallel nodes responds to received messages at each node by generating event objects having individual time stamps, stores only the changes to state variables of the simulation object attributable to the event object, and produces corresponding messages. The system refrains from transmitting the messages and changing the state variables while it determines whether the changes are superseded, and then stores the unchanged state variables in the event object for later restoral to the simulation object if called for. This determination preferably includes sensing the time stamp of each new event object and determining which new event object has the earliest time stamp as the local event horizon, determining the earliest local event horizon of the nodes as the global event horizon, and ignoring the events whose time stamps are less than the global event horizon. Host processing between the system and external terminals enables such a terminal to query, monitor, command or participate with a simulation object during the simulation process.
Interfacial dislocation motion and interactions in single-crystal superalloys
Liu, B.; Raabe, D.; Roters, F.; Arsenlis, A.
2014-10-01
The early stage of high-temperature low-stress creep in single-crystal superalloys is characterized by the rapid development of interfacial dislocation networks. Although interfacial motion and dynamic recovery of these dislocation networks have long been expected to control the subsequent creep behavior, direct observation and hence in-depth understanding of such processes has not been achieved. Incorporating recent developments of discrete dislocation dynamics models, we simulate interfacial dislocation motion in the channel structures of single-crystal superalloys, and investigate how interfacial dislocation motion and dynamic recovery are affected by interfacial dislocation interactions and lattice misfit. Different types of dislocation interactions are considered: self, collinear, coplanar, Lomer junction, glissile junction, and Hirth junction. The simulation results show that strong dynamic recovery occurs due to the short-range reactions of collinear annihilation and Lomer junction formation. The misfit stress is found to induce and accelerate dynamic recovery of interfacial dislocation networks involving self-interaction and Hirth junction formation, but slow down the steady interfacial motion of coplanar and glissile junction forming dislocation networks. The insights gained from these simulations on high-temperature low-stress creep of single-crystal superalloys are also discussed.
The cost of conservative synchronization in parallel discrete event simulations
NASA Technical Reports Server (NTRS)
Nicol, David M.
1990-01-01
The performance of a synchronous conservative parallel discrete-event simulation protocol is analyzed. The class of simulation models considered is oriented around a physical domain and possesses a limited ability to predict future behavior. A stochastic model is used to show that as the volume of simulation activity in the model increases relative to a fixed architecture, the complexity of the average per-event overhead due to synchronization, event list manipulation, lookahead calculations, and processor idle time approach the complexity of the average per-event overhead of a serial simulation. The method is therefore within a constant factor of optimal. The analysis demonstrates that on large problems--those for which parallel processing is ideally suited--there is often enough parallel workload so that processors are not usually idle. The viability of the method is also demonstrated empirically, showing how good performance is achieved on large problems using a thirty-two node Intel iPSC/2 distributed memory multiprocessor.
NASA Astrophysics Data System (ADS)
Monavari, Mehran; Sandfeld, Stefan; Zaiser, Michael
2016-10-01
Plasticity is governed by the evolution of, in general anisotropic, systems of dislocations. We seek to faithfully represent this evolution in terms of density-like variables which average over the discrete dislocation microstructure. Starting from T. Hochrainer's continuum theory of dislocations (CDD), we introduce a methodology based on the 'Maximum Information Entropy Principle' (MIEP) for deriving closed-form evolution equations for dislocation density measures of different order. These equations provide an optimum representation of the kinematic properties of systems of curved and connected dislocation lines with the information contained in a given set of density measures. The performance of the derived equations is benchmarked against other models proposed in the literature, using discrete dislocation dynamics simulations as a reference. As a benchmark problem we study dislocations moving in a highly heterogeneous, persistent slip-band-like geometry. We demonstrate that excellent agreement with discrete simulations can be obtained in terms of a very small number of averaged dislocation fields containing information about the edge and screw components of the total and excess (geometrically necessary) dislocation densities. From these the full dislocation orientation distribution which emerges as dislocations move through a channel-wall structure can be faithfully reconstructed.
Discrete-time pilot model. [human dynamics and digital simulation
NASA Technical Reports Server (NTRS)
Cavalli, D.
1978-01-01
Pilot behavior is considered as a discrete-time process where the decision making has a sequential nature. This model differs from both the quasilinear model which follows from classical control theory and from the optimal control model which considers the human operator as a Kalman estimator-predictor. An additional factor considered is that the pilot's objective may not be adequately formulated as a quadratic cost functional to be minimized, but rather as a more fuzzy measure of the closeness with which the aircraft follows a reference trajectory. All model parameters, in the digital program simulating the pilot's behavior, were successfully compared in terms of standard-deviation and performance with those of professional pilots in IFR configuration. The first practical application of the model was in the study of its performance degradation when the aircraft model static margin decreases.
Study of Flapping Flight Using Discrete Vortex Method Based Simulations
NASA Astrophysics Data System (ADS)
Devranjan, S.; Jalikop, Shreyas V.; Sreenivas, K. R.
2013-12-01
In recent times, research in the area of flapping flight has attracted renewed interest with an endeavor to use this mechanism in Micro Air vehicles (MAVs). For a sustained and high-endurance flight, having larger payload carrying capacity we need to identify a simple and efficient flapping-kinematics. In this paper, we have used flow visualizations and Discrete Vortex Method (DVM) based simulations for the study of flapping flight. Our results highlight that simple flapping kinematics with down-stroke period (tD) shorter than the upstroke period (tU) would produce a sustained lift. We have identified optimal asymmetry ratio (Ar = tD/tU), for which flapping-wings will produce maximum lift and find that introducing optimal wing flexibility will further enhances the lift.
Microcanonical ensemble simulation method applied to discrete potential fluids
NASA Astrophysics Data System (ADS)
Sastre, Francisco; Benavides, Ana Laura; Torres-Arenas, José; Gil-Villegas, Alejandro
2015-09-01
In this work we extend the applicability of the microcanonical ensemble simulation method, originally proposed to study the Ising model [A. Hüller and M. Pleimling, Int. J. Mod. Phys. C 13, 947 (2002), 10.1142/S0129183102003693], to the case of simple fluids. An algorithm is developed by measuring the transition rates probabilities between macroscopic states, that has as advantage with respect to conventional Monte Carlo NVT (MC-NVT) simulations that a continuous range of temperatures are covered in a single run. For a given density, this new algorithm provides the inverse temperature, that can be parametrized as a function of the internal energy, and the isochoric heat capacity is then evaluated through a numerical derivative. As an illustrative example we consider a fluid composed of particles interacting via a square-well (SW) pair potential of variable range. Equilibrium internal energies and isochoric heat capacities are obtained with very high accuracy compared with data obtained from MC-NVT simulations. These results are important in the context of the application of the Hüller-Pleimling method to discrete-potential systems, that are based on a generalization of the SW and square-shoulder fluids properties.
Including dislocation flux in a continuum crystal plasticity model to produce size scale effects
Becker, R; Arsenlis, A; Bulatov, V V; Parks, D M
2004-02-13
A novel model has been developed to capture size scale and gradient effects within the context of continuum crystal plasticity by explicitly incorporating details of dislocation transport, coupling dislocation transport to slip, evolving spatial distributions of dislocations consistent with the flux, and capturing the interactions among various dislocation populations. Dislocation flux and density are treated as nodal degrees of freedom in the finite element model, and they are determined as part of the global system of equations. The creation, annihilation and flux of dislocations between elements are related by transport equations. Crystallographic slip is coupled to the dislocation flux and the stress state. The resultant gradients in dislocation density and local lattice rotations are analyzed for geometrically necessary and statistically stored dislocation contents that contribute to strength and hardening. Grain boundaries are treated as surfaces where dislocation flux is restricted depending on the relative orientations of the neighboring grains. Numerical results show different behavior near free surfaces and non-deforming surfaces resulting from differing levels of dislocation transmission. Simulations also show development of dislocation pile-ups at grain boundaries and an increase in flow strength reminiscent of the Hall-Petch model. The dislocation patterns have a characteristic size independent of the numerical discretization.
NASA Astrophysics Data System (ADS)
Gururaj, K.; Robertson, C.; Fivel, M.
2015-04-01
Post-irradiation tensile straining is investigated by means of three-dimensional dislocation dynamics simulations adapted to body centred cubic Fe. Namely, 1 μm Fe grains are strained at various temperatures in the 100-300 K range, in absence and in presence of radiation-induced defect dispersions. The defect-induced hardening is consistent with the disperse barrier effect up to 5 ×1021m-3 loops and is weakly dependent on the straining temperature. The dislocation-loops interaction rate augments with the accumulated plastic strain, loop density and strength; while it is mainly independent of the number of active slip systems and thermally activated screw dislocation mobility. An additional, radiation-induced hardening mechanism known as dislocation "decoration" is also implemented and tested for comparison. Those results show that the plastic flow localisation transition depends on the total yield point rise rather than on the lone, dispersed loop density. The simulation results are then rationalized through an original micro-mechanical model relating the grain-scale stress-strain behaviour to dislocation sub-structure formation and spreading. That model combines strain dependent and strain independent hardening mechanisms, which both contribute to the associated stress-strain response and plastic flow spreading.
NASA Astrophysics Data System (ADS)
Alabd Alhafez, Iyad; Ruestes, Carlos J.; Gao, Yu; Urbassek, Herbert M.
2016-01-01
Using molecular dynamics simulation, we study the nanoindentation of three hcp metals: Mg, Ti, and Zr. Both the basal and two prismatic surface planes are considered. We focus on the characterization of the plasticity generated in the crystal. The similarities to, and the differences from, the behavior of the more commonly investigated fcc and bcc metals are highlighted. We find that hcp metals show a larger variety than the fcc and bcc metals studied up until now. The prolific emission of prismatic loops can lead to extended plastic zones. The size of the plastic zone is quantified by the ratio f of the plastic zone radius to the radius of the contact area. We find values of between 1.6 (an almost collapsed zone) and >5 in the latter case, complex dislocation networks build up which are extended in the direction of easy glide.
Monte Carlo simulations of backscattering process in dislocation-containing SrTiO3 single crystal
NASA Astrophysics Data System (ADS)
Jozwik, P.; Sathish, N.; Nowicki, L.; Jagielski, J.; Turos, A.; Kovarik, L.; Arey, B.
2014-05-01
Studies of defects formation in crystals are of obvious importance in electronics, nuclear engineering and other disciplines where materials are exposed to different forms of irradiation. Rutherford Backscattering/Channeling (RBS/C) and Monte Carlo (MC) simulations are the most convenient tool for this purpose, as they allow one to determine several features of lattice defects: their type, concentration and damage accumulation kinetic. On the other hand various irradiation conditions can be efficiently modeled by ion irradiation method without leading to the radioactivity of the sample. Combination of ion irradiation with channeling experiment and MC simulations appears thus as a most versatile method in studies of radiation damage in materials. The paper presents the results on such a study performed on SrTiO3 (STO) single crystals irradiated with 320 keV Ar ions. The samples were analyzed also by using HRTEM as a complementary method which enables the measurement of geometrical parameters of crystal lattice deformation in the vicinity of dislocations. Once the parameters and their variations within the distance of several lattice constants from the dislocation core are known, they may be used in MC simulations for the quantitative determination of dislocation depth distribution profiles. The final outcome of the deconvolution procedure are cross-sections values calculated for two types of defects observed (RDA and dislocations).
Enhancing Complex System Performance Using Discrete-Event Simulation
Allgood, Glenn O; Olama, Mohammed M; Lake, Joe E
2010-01-01
In this paper, we utilize discrete-event simulation (DES) merged with human factors analysis to provide the venue within which the separation and deconfliction of the system/human operating principles can occur. A concrete example is presented to illustrate the performance enhancement gains for an aviation cargo flow and security inspection system achieved through the development and use of a process DES. The overall performance of the system is computed, analyzed, and optimized for the different system dynamics. Various performance measures are considered such as system capacity, residual capacity, and total number of pallets waiting for inspection in the queue. These metrics are performance indicators of the system's ability to service current needs and respond to additional requests. We studied and analyzed different scenarios by changing various model parameters such as the number of pieces per pallet ratio, number of inspectors and cargo handling personnel, number of forklifts, number and types of detection systems, inspection modality distribution, alarm rate, and cargo closeout time. The increased physical understanding resulting from execution of the queuing model utilizing these vetted performance measures identified effective ways to meet inspection requirements while maintaining or reducing overall operational cost and eliminating any shipping delays associated with any proposed changes in inspection requirements. With this understanding effective operational strategies can be developed to optimally use personnel while still maintaining plant efficiency, reducing process interruptions, and holding or reducing costs.
Akagi, T; Hashizume, H; Inoue, H; Ogura, T; Nagayama, N
1994-10-01
Stress is a proximal interphalangeal (PIP) joint model was analyzed by the two-dimensional and three-dimensional finite element methods (FEM) to study the onset mechanisms of the middle phalangeal base fracture. The structural shapes were obtained from sagittally sectioned specimens of the PIP joint for making FEM models. In those models, four different material properties were given corresponding to cortical bone, subchondral bone, cancellous bone and cartilage. Loading conditions were determined by estimating the amount and position of axial pressure added to the middle phalanx. A general finite element program (MARC) was used for computer simulation analysis. The results of the fracture experiments compared with the clinical manifestation of the fractures justify the applicability of the computer simulation models using FEM analysis. The stress distribution changed as the angle of the PIP joint changed. Concentrated stress was found on the volar side of the middle phalangeal base in the hyperextension position, and was found on the dorsal side in the flexion position. In the neutral position, the stress was found on both sides. Axial stress on the middle phalanx causes three different types of fractures (volar, dorsal and both) depending upon the angle of the PIP joint. These results demonstrate that the type of PIP joint fracture dislocation depends on the angle of the joint at the time of injury. The finite element method is one of the most useful methods for analyzing the onset mechanism of fractures.
Dislocation Dynamics Simulations of Junctions in Hexagonal Close-Packed Crystals
Wu, C; Aubry, S; Chung, P; Arsenlis, A
2011-12-05
The formation and strength of dislocations in the hexagonal closed packed material beryllium are studied through dislocation junctions and the critical stress required to break them. Dislocation dynamics calculations (using the code ParaDiS) of junction maps are compared to an analytical line tension approximation in order to validate our model. Results show that the two models agree very well. Also the critical shear stress necessary to break 30{sup o} - 30{sup o} and 30{sup o} - 90{sup o} dislocation junctions is computed numerically. Yield surfaces are mapped out for these junctions to describe their stability regions as function of resolved shear stresses on the glide planes. The example of two non-coplanar binary dislocation junctions with slip planes [2-1-10] (01-10) and [-12-10] (0001) corresponding to a prismatic and basal slip respectively is chosen to verify and validate our implementation.
NASA Astrophysics Data System (ADS)
Bailey, Nicholas Patrick
We have solved three problems with a common theme of interfacing atomistic models with continuum models. The first is measuring the Peierls barrier for dislocation glide in a two dimensional material. The key features of this work are (1) efficient extrapolation of the infinite system limit from small simulations, through the use of multipole relaxation at the atom-continuum interface, and (2) the representation of the dependence on external parameters (in this case applied stress) in a compact way using a physically motivated functional form. The second problem is the initiation of fracture at sharp notches in single crystal silicon, a problem of current experimental interest in microfabrication. It is found that when expressed in atomic-scale units the critical stress intensity factor is almost independent of notch opening angle, as long as the interatomic potential does, in fact, produce brittle fracture. The third problem is the challenge of incorporating atomistic simulations in an adaptive manner in large scale continuum (finite element) simulations. Our method involves embedding such simulations within elements in an overlapping sense, and avoids some of the complexity associated with alternative methods. We solve these three problems through the development of a flexible, modern, powerful molecular dynamics package, known as DigitalMaterial. We describe the design of the software, which is fully object-oriented. What makes this package different from others is the use of a component-based approach based on software engineering methods known as Design Patterns. The interfaces for these components are very clearly defined, allowing components to be interoperable and to be easily driven from a high level scripting environment.
Dislocation shielding of a cohesive crack
NASA Astrophysics Data System (ADS)
Bhandakkar, Tanmay K.; Chng, Audrey C.; Curtin, W. A.; Gao, Huajian
2010-04-01
Dislocation interaction with a cohesive crack is of increasing importance to computational modelling of crack nucleation/growth and related toughening mechanisms in confined structures and under cyclic fatigue conditions. Here, dislocation shielding of a Dugdale cohesive crack described by a rectangular traction-separation law is studied. The shielding is completely characterized by three non-dimensional parameters representing the effective fracture toughness, the cohesive strength, and the distance between the dislocations and the crack tip. A closed form analytical solution shows that, while the classical singular crack model predicts that a dislocation can shield or anti-shield a crack depending on the sign of its Burgers vector, at low cohesive strengths a dislocation always shields the cohesive crack irrespective of the Burgers vector. A numerical study shows the transition in shielding from the classical solution of Lin and Thomson (1986) in the high strength limit to the solution in the low strength limit. An asymptotic analysis yields an approximate analytical model for the shielding over the full range of cohesive strengths. A discrete dislocation (DD) simulation of a large (>10 3) number of edge dislocations interacting with a cohesive crack described by a trapezoidal traction-separation law confirms the transition in shielding, showing that the cohesive crack does behave like a singular crack at very high cohesive strengths (˜7 GPa), but that significant deviations in shielding between singular and cohesive crack predictions arise at cohesive strengths around 1GPa, consistent with the analytic models. Both analytical and numerical studies indicate that an appropriate crack tip model is essential for accurately quantifying dislocation shielding for cohesive strengths in the GPa range.
Scattering from rough thin films: discrete-dipole-approximation simulations.
Parviainen, Hannu; Lumme, Kari
2008-01-01
We investigate the wave-optical light scattering properties of deformed thin circular films of constant thickness using the discrete-dipole approximation. Effects on the intensity distribution of the scattered light due to different statistical roughness models, model dependent roughness parameters, and uncorrelated, random, small-scale porosity of the inhomogeneous medium are studied. The suitability of the discrete-dipole approximation for rough-surface scattering problems is evaluated by considering thin films as computationally feasible rough-surface analogs. The effects due to small-scale inhomogeneity of the scattering medium are compared with the analytic approximation by Maxwell Garnett, and the results are found to agree with the approximation.
Brown, D.; Freitag, L.; Glimm, J.
2002-03-28
We present an overview of the technical objectives of the Terascale Simulation Tools and Technologies center. The primary goal of this multi-institution collaboration is to develop technologies that enable application scientists to easily use multiple mesh and discretization strategies within a single simulation on terascale computers. The discussion focuses on our efforts to create interoperable mesh generation tools, high-order discretization techniques, and adaptive meshing strategies.
Supersonic Dislocation Bursts in Silicon
Hahn, E. N.; Zhao, S.; Bringa, E. M.; Meyers, M. A.
2016-01-01
Dislocations are the primary agents of permanent deformation in crystalline solids. Since the theoretical prediction of supersonic dislocations over half a century ago, there is a dearth of experimental evidence supporting their existence. Here we use non-equilibrium molecular dynamics simulations of shocked silicon to reveal transient supersonic partial dislocation motion at approximately 15 km/s, faster than any previous in-silico observation. Homogeneous dislocation nucleation occurs near the shock front and supersonic dislocation motion lasts just fractions of picoseconds before the dislocations catch the shock front and decelerate back to the elastic wave speed. Applying a modified analytical equation for dislocation evolution we successfully predict a dislocation density of 1.5 × 1012 cm−2 within the shocked volume, in agreement with the present simulations and realistic in regards to prior and on-going recovery experiments in silicon. PMID:27264746
Supersonic Dislocation Bursts in Silicon
Hahn, E. N.; Zhao, S.; Bringa, E. M.; Meyers, M. A.
2016-06-06
Dislocations are the primary agents of permanent deformation in crystalline solids. Since the theoretical prediction of supersonic dislocations over half a century ago, there is a dearth of experimental evidence supporting their existence. Here we use non-equilibrium molecular dynamics simulations of shocked silicon to reveal transient supersonic partial dislocation motion at approximately 15 km/s, faster than any previous in-silico observation. Homogeneous dislocation nucleation occurs near the shock front and supersonic dislocation motion lasts just fractions of picoseconds before the dislocations catch the shock front and decelerate back to the elastic wave speed. Applying a modified analytical equation for dislocation evolutionmore » we successfully predict a dislocation density of 1.5 x 10(12) cm(-2) within the shocked volume, in agreement with the present simulations and realistic in regards to prior and on-going recovery experiments in silicon.« less
NASA Astrophysics Data System (ADS)
Huang, Min-Sheng; Zhu, Ya-Xin; Li, Zhen-Huan
2014-04-01
The influence of dislocation dissociation on the evolution of Frank—Read (F-R) sources is studied using a three-dimensional discrete dislocation dynamics simulation (3D-DDD). The classical Orowan nucleation stress and recently proposed Benzerga nucleation time models for F-R sources are improved. This work shows that it is necessary to introduce the dislocation dissociation scheme into 3D-DDD simulation, especially for simulations on micro-plasticity of small sized materials with low stacking fault energy.
Wang, Chao-Ying; Wu, Guo-Xun; Wang, Bao-Lai; Li, Chen-Liang; Yang, Li-Jun; Zhao, Wei; Meng, Qing-Yuan
2014-12-07
The stable positions, binding energies, and dynamic properties of Li impurity in the presence of a 90° partial dislocation in Si have been studied by using the multi-scale simulation method. The corresponding results are compared with the defect-free Si crystal in order to reflect how the dislocation defect affects the performances of Li-ion batteries (LIBs) at the atomic level. It is found that the inserted Li atom in the dislocation core and nearest regions is more stable, since the binding energies are 0.13 eV to 0.52 eV larger than the bulk Si. Moreover, it is easier for Li atom to diffuse into those defect areas and harder to diffuse out. Thus, Li dopant may tend to congregate in the dislocation core and nearest regions. On the other side, the 90° partial dislocation can glide in the (111) plane accompanied by the diffusion of Li impurity along the pentagon ring of core. In addition, the spacious heptagon ring of dislocation core can lower the migration barrier of Li atom from 0.63 eV to 0.34 eV, which will enhance the motion of the dopant. Therefore, the presence of 90° partial dislocations may provide a fast and favorable diffusion path for the congregated Li impurity, which finally facilitates the lithiation of LIBs.
Strength and Dislocation Structure Evolution of Small Metals under Vibrations
NASA Astrophysics Data System (ADS)
Ngan, Alfonso
2015-03-01
It is well-known that ultrasonic vibration can soften metals, and this phenomenon has been widely exploited in industrial applications concerning metal forming and bonding. In this work, we explore the effects of a superimposed small oscillatory load on metal plasticity, from the nano- to macro-size range, and from audible to ultrasonic frequency ranges. Macroscopic and nano-indentation were performed on aluminum, copper and molybdenum, and the results show that the simultaneous application of oscillatory stresses can lower the hardness of these samples. More interestingly, EBSD and TEM observations show that subgrain formation and reduction in dislocation density generally occurred when stress oscillations were applied. These findings point to an important knowledge gap in metal plasticity - the existing understanding of ultrasound softening in terms of the vibrations either imposing additional stress waves to augment the quasi-static applied load, or heating up the metal, whereas the metal's intrinsic deformation resistance or dislocation interactive processes are assumed unaltered by the ultrasound, is proven wrong by the present results. Furthermore, in the case of nanoindentation, the Continuous Stiffness Measurement technique for contact stiffness measurement assumes that the imposed signal-carrier oscillations do not intrinsically alter the material properties of the specimen, and again, the present results prove that this can be wrong. To understand the enhanced subgrain formation and dislocation annihilation, Discrete Dislocation Dynamics (DDD) simulations were carried out and these show that when an oscillatory stress is superimposed on a quasi-static applied stress, reversals of motion of dislocations may occur, and these allow the dislocations to revisit repeatedly suitable configurations for annihilation. DDD, however, was unable to predict the observed subgrain formation presumably because the number of dislocations that can be handled is not large
Automatic identification of model reductions for discrete stochastic simulation
NASA Astrophysics Data System (ADS)
Wu, Sheng; Fu, Jin; Li, Hong; Petzold, Linda
2012-07-01
Multiple time scales in cellular chemical reaction systems present a challenge for the efficiency of stochastic simulation. Numerous model reductions have been proposed to accelerate the simulation of chemically reacting systems by exploiting time scale separation. However, these are often identified and deployed manually, requiring expert knowledge. This is time-consuming, prone to error, and opportunities for model reduction may be missed, particularly for large models. We propose an automatic model analysis algorithm using an adaptively weighted Petri net to dynamically identify opportunities for model reductions for both the stochastic simulation algorithm and tau-leaping simulation, with no requirement of expert knowledge input. Results are presented to demonstrate the utility and effectiveness of this approach.
Numerical simulation of stresses and dislocations in quasi-mono silicon
NASA Astrophysics Data System (ADS)
Dadzis, K.; Behnken, H.; Bähr, T.; Oriwol, D.; Sylla, L.; Richter, T.
2016-09-01
The Alexander-Haasen model is applied for the analysis of dislocation dynamics in quasi-mono crystalline silicon. Model constants are re-calibrated using stress-strain measurements on small silicon samples under uniaxial compression. It is observed that the activation energy may decrease at low temperatures and the hardening parameter generally increases due to the presence of grown-in dislocation clusters. The calibrated model is applied to an idealized cooling process which allows for a discussion of the basic physical mechanisms leading to residual stresses in quasi-mono ingots. Residual stresses can be reduced by minimizing thermal stresses during the elastic-plastic transition, which was observed approximately between 1100 °C and 750 °C in the present case.
NASA Astrophysics Data System (ADS)
Baker, K. L.; Curtin, W. A.
2016-07-01
In many problems of interest to materials scientists and engineers, the evolution of crystalline extended defects (dislocations, cracks, grain boundaries, interfaces, voids, precipitates) is controlled by the flow of point defects (interstitial/substitutional atoms and/or vacancies) through the crystal into the extended defect. Precise modeling of this behavior requires fully atomistic methods in and around the extended defect, but the flow of point defects entering the defect region can be treated by coarse-grained methods. Here, a multiscale algorithm is presented to provide this coupling. Specifically, direct accelerated molecular dynamics (AMD) of extended defect evolution is coupled to a diffusing point defect concentration field that captures the long spatial and temporal scales of point defect motion in the presence of the internal stress fields generated by the evolving defect. The algorithm is applied to study vacancy absorption into an edge dislocation in aluminum where vacancy accumulation in the core leads to nucleation of a double-jog that then operates as a sink for additional vacancies; this corresponds to the initial stages of dislocation climb modeled with explicit atomistic resolution. The method is general and so can be applied to many other problems associated with nucleation, growth, and reaction due to accumulation of point defects in crystalline materials.
Xu, W; Moriarty, J.A.
1996-01-19
Using multi-ion interatomic potentials derived from first-principles generalized pseudopotential theory, we have been studying point defects and dislocations in bcc transition metals, with molybdenum (Mo) as a prototype. For point defects in Mo, the calculated vacancy formation and activation energies are in excellent agreement with experimental results. The energetics of six self-interstitial configurations in Mo have also been investigated. The <110> split dumb-bell is found to have the lowest formation energy, as is experimentally observed, but the corresponding migration energy is calculated to be 3--15 times higher than previous theoretical estimates. The atomic structure and energetics of <111> screw dislocations in Mo are now being investigated. We have found that the ``easy`` core configuration has a lower formation energy than the ``hard`` one, consistent with previous theoretical studies. The former has a distinctive 3-fold symmetry with a spread out of the dislocation core along the <112> directions, an effect which is driven by the strong angular forces present in these metals.
DISCRETE EVENT SIMULATION OF OPTICAL SWITCH MATRIX PERFORMANCE IN COMPUTER NETWORKS
Imam, Neena; Poole, Stephen W
2013-01-01
In this paper, we present application of a Discrete Event Simulator (DES) for performance modeling of optical switching devices in computer networks. Network simulators are valuable tools in situations where one cannot investigate the system directly. This situation may arise if the system under study does not exist yet or the cost of studying the system directly is prohibitive. Most available network simulators are based on the paradigm of discrete-event-based simulation. As computer networks become increasingly larger and more complex, sophisticated DES tool chains have become available for both commercial and academic research. Some well-known simulators are NS2, NS3, OPNET, and OMNEST. For this research, we have applied OMNEST for the purpose of simulating multi-wavelength performance of optical switch matrices in computer interconnection networks. Our results suggest that the application of DES to computer interconnection networks provides valuable insight in device performance and aids in topology and system optimization.
Chen, Cheng; Meng, Fanchao; Song, Jun
2015-05-21
The core structures and slip characteristics of (a+c)-edge dislocations on pyramidal planes in wurtzite GaN were investigated employing molecular dynamics simulations. Multiple stable core configurations are identified for dislocations along the glide and shuffle planes. The corresponding generalized-stacking-fault energy (GSFE) curves for the glide and shuffle slips are calculated. The GSFE curves, combined with the Peierls–Nabarro model, demonstrate that the shuffle slip is favored over the glide slip given the markedly lower Peierls energy and stress of the shuffle slip. Our findings also indicate that in general slip motions for (a+c)-edge dislocations are only possible at elevated temperature, and the necessity of further studies of thermally activated processes to better understand the dynamics of (a+c) dislocations in GaN.
Mennemann, Jan-Frederik Jüngel, Ansgar
2014-10-15
Discrete transparent boundary conditions (DTBC) and the Perfectly Matched Layers (PML) method for the realization of open boundary conditions in quantum device simulations are compared, based on the stationary and time-dependent Schrödinger equation. The comparison includes scattering state, wave packet, and transient scattering state simulations in one and two space dimensions. The Schrödinger equation is discretized by a second-order Crank–Nicolson method in case of DTBC. For the discretization with PML, symmetric second-, fourth-, and sixth-order spatial approximations as well as Crank–Nicolson and classical Runge–Kutta time-integration methods are employed. In two space dimensions, a ring-shaped quantum waveguide device is simulated in the stationary and transient regime. As an application, a simulation of the Aharonov–Bohm effect in this device is performed, showing the excitation of bound states localized in the ring region. The numerical experiments show that the results obtained from PML are comparable to those obtained using DTBC, while keeping the high numerical efficiency and flexibility as well as the ease of implementation of the former method. -- Highlights: •In-depth comparison between discrete transparent boundary conditions (DTBC) and PML. •First 2-D transient scattering state simulations using DTBC. •First 2-D transient scattering state simulations of the Aharonov–Bohm effect.
Discrete-element method simulations: from micro to macro scales.
Heyes, D M; Baxter, J; Tüzün, U; Qin, R S
2004-09-15
Many liquid systems encountered in environmental science are often complex mixtures of many components which place severe demands on traditional computational modelling techniques. A meso scale description is required to account adequately for their flow behaviour on the meso and macro scales. Traditional techniques of computational fluid dynamics and molecular simulation are not well suited to tackling these systems, and researchers are increasingly turning to a range of relatively new computational techniques that offer the prospect of addressing the factors relevant to multicomponent multiphase liquids on length- and time-scales between the molecular level and the macro scale. In this category, we discuss the off-lattice techniques of 'smooth particle hydrodynamics' (SPH) and 'dissipative particle dynamics' (DPD), and the grid-based techniques of 'lattice gas' and 'lattice Boltzmann' (LB). We highlight the main conceptual and technical features underpinning these methods, their strengths and weaknesses, and provide a few examples of the applications of these techniques that illustrate their utility.
Discrete Particle Noise in Particle-in-Cell Simulations of Plasma Microturbulence
Nevins, W M; Dimits, A; Hammett, G
2005-05-24
Recent gyrokinetic simulations of electron temperature gradient (ETG) turbulence with flux-tube continuum codes vs. the global particle-in-cell (PIC) code GTC yielded different results despite similar plasma parameters. Differences between the simulations results were attributed to insufficient phase-space resolution and novel physics associated with toroidicity and/or global simulations. We have reproduced the results of the global PIC code using the flux-tube PIC code PG3EQ, thereby eliminating global effects as the cause of the discrepancy. We show that the late-time decay of ETG turbulence and the steady-state heat transport observed in these PIC simulations results from discrete particle noise. Discrete particle noise is a numerical artifact, so both these PG3EQ simulations and the previous GTC simulations have nothing to say about steady-state ETG turbulence and the associated anomalous heat transport. In the course of this work we develop three diagnostics which can help to determine if a particular PIC simulation has become dominated by discrete particle noise.
Effects of Computer Simulation Training on In Vivo Discrete Trial Teaching
ERIC Educational Resources Information Center
Eldevik, Sigmund; Ondire, Iwona; Hughes, J. Carl; Grindle, Corinna F.; Randell, Tom; Remington, Bob
2013-01-01
Although Discrete-trial Teaching (DTT) is effective in teaching a many skills to children with autism, its proper implementation requires rigorous staff training. This study used an interactive computer simulation program ("DTkid") to teach staff relevant DTT skills. Participants (N = 12) completed two sets of pre-tests either once (n = 7) or…
Computer simulation of a wind tunnel test section with discrete finite-length wall slots
NASA Technical Reports Server (NTRS)
Kemp, W. B., Jr.
1986-01-01
A computer simulation of a slotted wind tunnel test section which includes a discrete, finite-length wall slot representation with plenum chamber constraints and accounts for the nonlinear effects of the dynamic pressure of the slot outflow jet and of the low energy of slot inflow air was developed. The simulation features were selected to be those appropriate for the intended subsequent use of the simulation in a wall interference assessment procedure using sparsely located wall pressure measurements. It is demonstrated that accounting for slot discreteness is important in interpreting wall pressure measured between slots, and that accounting for nonlinear slot flow effects produces significant changes in tunnel-induced velocity distributions and, in particular, produces a longitudinal component of tunnel-induced velocity due to model lift. A characteristic mode of tunnel flow interaction with constraints imposed by the plenum chamber and diffuser entrance is apparent in simulation results and is derived analytically through a simplified analysis.
NASA Astrophysics Data System (ADS)
Yang, L. M.; Shu, C.; Wang, Y.; Sun, Y.
2016-08-01
The sphere function-based gas kinetic scheme (GKS), which was presented by Shu and his coworkers [23] for simulation of inviscid compressible flows, is extended to simulate 3D viscous incompressible and compressible flows in this work. Firstly, we use certain discrete points to represent the spherical surface in the phase velocity space. Then, integrals along the spherical surface for conservation forms of moments, which are needed to recover 3D Navier-Stokes equations, are approximated by integral quadrature. The basic requirement is that these conservation forms of moments can be exactly satisfied by weighted summation of distribution functions at discrete points. It was found that the integral quadrature by eight discrete points on the spherical surface, which forms the D3Q8 discrete velocity model, can exactly match the integral. In this way, the conservative variables and numerical fluxes can be computed by weighted summation of distribution functions at eight discrete points. That is, the application of complicated formulations resultant from integrals can be replaced by a simple solution process. Several numerical examples including laminar flat plate boundary layer, 3D lid-driven cavity flow, steady flow through a 90° bending square duct, transonic flow around DPW-W1 wing and supersonic flow around NACA0012 airfoil are chosen to validate the proposed scheme. Numerical results demonstrate that the present scheme can provide reasonable numerical results for 3D viscous flows.
Discrete Particle Dynamics Simulations of Adhesive Systems with Thermostatting
NASA Astrophysics Data System (ADS)
Pierce, Flint; Lechman, Jeremy; Hewson, John
2012-02-01
Aggregation/coagulation/flocculation processes are ubiquitous in modern industry from fields as diverse as waste water treatment, the food industry, algae biofuel production, and materials processing where control of the size and morphology of aggregates is paramount to the application of interest. Population balance models have historically been used with success in predicting aggregation kinetics and size distributions for these processes. However, even the most robust population balance schemes can lack an exact description of the underlying physical processes governing attractive or adhesive particulate matter suspended in a background medium, including finite aggregate strength and yield stress, restructuring length and time scales, and response to hydrodynamic forces. In order to elucidate these phenomena, We develop and use a JKR type model for simulating adhesive particulate matter in a background medium varying from dilute gas to liquid. We evaluate the time and length scales for restructuring/fragmentation that result from this model as a function of aggregate size and fractal dimension. We additionally introduce a method for pairwise thermostatting of the adhesive potential and discuss the applicability of this model to various adhesive systems.
Model for the evolution of the time profile in optimistic parallel discrete event simulations
NASA Astrophysics Data System (ADS)
Ziganurova, L.; Novotny, M. A.; Shchur, L. N.
2016-02-01
We investigate synchronisation aspects of an optimistic algorithm for parallel discrete event simulations (PDES). We present a model for the time evolution in optimistic PDES. This model evaluates the local virtual time profile of the processing elements. We argue that the evolution of the time profile is reminiscent of the surface profile in the directed percolation problem and in unrestricted surface growth. We present results of the simulation of the model and emphasise predictive features of our approach.
Multi-scale simulation method with coupled finite/discrete element model and its application
NASA Astrophysics Data System (ADS)
Fang, Xiwu; Liu, Zhenyu; Tan, Jianrong; Qiu, Chan; Chen, Fengbei
2013-07-01
The existing research on continuous structure is usually analyzed with finite element method (FEM) and granular medium with discrete element method (DEM), but there are few researches on the coupling interaction between continuous structure and discrete medium. To the issue of this coupling interaction, a multi-scale simulation method with coupled finite/discrete element model is put forward, in their respective domains of discrete and finite elements, the nodes follow force law and motion law of their own method, and on the their interaction interface, the touch type between discrete and finite elements is distinguished as two types: full touch and partial touch, the interaction force between them is calculated with linear elastic model. For full touch, the contact force is proportional to the overlap distance between discrete element and finite element patch. For partial touch, first the finite element patch is extended on all sides indefinitely to be a complete plane, the full contact force can be obtained with the touch type between discrete element and plane being viewed as full touch, then the full overlap area between them and the actual overlap area between discrete element and finite element patch are computed, the actual contact force is obtained by scaling the full contact force with a factor η which is determined by the ratio of the actual overlap area to the full overlap area. The contact force is equivalent to the finite element nodes and the force and displacement on the nodes can be computed, so the ideal simulation results can be got. This method has been used to simulate the cutter disk of the earth pressure balance shield machine (EPBSM) made in North Heavy Industry (NHI) with its excavation diameter of 6.28 m cutting and digging the sandy clay layer. The simulation results show that as the gradual increase of excavating depth of the cutter head, the maximum stress occurs at the roots of cutters on the cutter head, while for the soil, the
The Investigation of Optimal Discrete Approximations for Real Time Flight Simulations
NASA Technical Reports Server (NTRS)
Parrish, E. A.; Mcvey, E. S.; Cook, G.; Henderson, K. C.
1976-01-01
The results are presented of an investigation of discrete approximations for real time flight simulation. Major topics discussed include: (1) consideration of the particular problem of approximation of continuous autopilots by digital autopilots; (2) use of Bode plots and synthesis of transfer functions by asymptotic fits in a warped frequency domain; (3) an investigation of the various substitution formulas, including the effects of nonlinearities; (4) use of pade approximation to the solution of the matrix exponential arising from the discrete state equations; and (5) an analytical integration of the state equation using interpolated input.
Bürger, Raimund; Diehl, Stefan; Mejías, Camilo
2016-01-01
The main purpose of the recently introduced Bürger-Diehl simulation model for secondary settling tanks was to resolve spatial discretization problems when both hindered settling and the phenomena of compression and dispersion are included. Straightforward time integration unfortunately means long computational times. The next step in the development is to introduce and investigate time-integration methods for more efficient simulations, but where other aspects such as implementation complexity and robustness are equally considered. This is done for batch settling simulations. The key findings are partly a new time-discretization method and partly its comparison with other specially tailored and standard methods. Several advantages and disadvantages for each method are given. One conclusion is that the new linearly implicit method is easier to implement than another one (semi-implicit method), but less efficient based on two types of batch sedimentation tests.
Bürger, Raimund; Diehl, Stefan; Mejías, Camilo
2016-01-01
The main purpose of the recently introduced Bürger-Diehl simulation model for secondary settling tanks was to resolve spatial discretization problems when both hindered settling and the phenomena of compression and dispersion are included. Straightforward time integration unfortunately means long computational times. The next step in the development is to introduce and investigate time-integration methods for more efficient simulations, but where other aspects such as implementation complexity and robustness are equally considered. This is done for batch settling simulations. The key findings are partly a new time-discretization method and partly its comparison with other specially tailored and standard methods. Several advantages and disadvantages for each method are given. One conclusion is that the new linearly implicit method is easier to implement than another one (semi-implicit method), but less efficient based on two types of batch sedimentation tests. PMID:26942521
NASA Technical Reports Server (NTRS)
Joshi, R. P.
2001-01-01
The objective of this work was to conduct a modeling study of SiC P-N junction diodes operating under high reverse biased conditions. Analytical models and numerical simulation capabilities were to be developed for self-consistent electro-thermal analysis of the diode current-voltage (I-V) characteristics. Data from GRC indicate that screw dislocations are unavoidable in large area SiC devices, and lead to changes in the SiC diode electrical response characteristics under high field conditions. For example, device instability and failures linked to internal current filamentation have been observed. The physical origin of these processes is not well understood, and quantitative projections of the electrical behavior under high field and temperature conditions are lacking. Thermal calculations for SiC devices have not been reported in the literature either. So estimates or projections of peak device temperatures and power limitations do not exist. This numerical study and simulation analysis was aimed at resolving some of the above issues. The following tasks were successfully accomplished: (1) Development of physically based models using one- and two-dimensional drift-diffusion theory for the transport behavior and I-V characteristics; (2) One- and two-dimensional heat flow to account for internal device heating. This led to calculations of the internal temperature profiles, which in turn, were used to update the electrical transport parameters for a self-consistent analysis. The temperature profiles and the peak values were thus obtainable for a given device operating condition; (3) Inclusion of traps assumed to model the presence of internal screw dislocations running along the longitudinal direction; (4) Predictions of the operating characteristics with and without heating as a function of applied bias with and without traps. Both one and two-dimensional cases were implemented; (5) Assessment of device stability based on the operating characteristics. The
A discrete geometric approach for simulating the dynamics of thin viscous threads
Audoly, B.; Clauvelin, N.; Brun, P.-T.; Bergou, M.; Grinspun, E.; Wardetzky, M.
2013-11-15
We present a numerical model for the dynamics of thin viscous threads based on a discrete, Lagrangian formulation of the smooth equations. The model makes use of a condensed set of coordinates, called the centerline/spin representation: the kinematic constraints linking the centerline's tangent to the orientation of the material frame is used to eliminate two out of three degrees of freedom associated with rotations. Based on a description of twist inspired from discrete differential geometry and from variational principles, we build a full-fledged discrete viscous thread model, which includes in particular a discrete representation of the internal viscous stress. Consistency of the discrete model with the classical, smooth equations for thin threads is established formally. Our numerical method is validated against reference solutions for steady coiling. The method makes it possible to simulate the unsteady behavior of thin viscous threads in a robust and efficient way, including the combined effects of inertia, stretching, bending, twisting, large rotations and surface tension.
NASA Technical Reports Server (NTRS)
Steinman, Jeffrey S. (Inventor)
1998-01-01
The present invention is embodied in a method of performing object-oriented simulation and a system having inter-connected processor nodes operating in parallel to simulate mutual interactions of a set of discrete simulation objects distributed among the nodes as a sequence of discrete events changing state variables of respective simulation objects so as to generate new event-defining messages addressed to respective ones of the nodes. The object-oriented simulation is performed at each one of the nodes by assigning passive self-contained simulation objects to each one of the nodes, responding to messages received at one node by generating corresponding active event objects having user-defined inherent capabilities and individual time stamps and corresponding to respective events affecting one of the passive self-contained simulation objects of the one node, restricting the respective passive self-contained simulation objects to only providing and receiving information from die respective active event objects, requesting information and changing variables within a passive self-contained simulation object by the active event object, and producing corresponding messages specifying events resulting therefrom by the active event objects.
Automated identification and indexing of dislocations in crystal interfaces
Stukowski, Alexander; Bulatov, Vasily V.; Arsenlis, Athanasios
2012-10-31
Here, we present a computational method for identifying partial and interfacial dislocations in atomistic models of crystals with defects. Our automated algorithm is based on a discrete Burgers circuit integral over the elastic displacement field and is not limited to specific lattices or dislocation types. Dislocations in grain boundaries and other interfaces are identified by mapping atomic bonds from the dislocated interface to an ideal template configuration of the coherent interface to reveal incompatible displacements induced by dislocations and to determine their Burgers vectors. Additionally, the algorithm generates a continuous line representation of each dislocation segment in the crystal andmore » also identifies dislocation junctions.« less
Automated identification and indexing of dislocations in crystal interfaces
Stukowski, Alexander; Bulatov, Vasily V.; Arsenlis, Athanasios
2012-10-31
Here, we present a computational method for identifying partial and interfacial dislocations in atomistic models of crystals with defects. Our automated algorithm is based on a discrete Burgers circuit integral over the elastic displacement field and is not limited to specific lattices or dislocation types. Dislocations in grain boundaries and other interfaces are identified by mapping atomic bonds from the dislocated interface to an ideal template configuration of the coherent interface to reveal incompatible displacements induced by dislocations and to determine their Burgers vectors. Additionally, the algorithm generates a continuous line representation of each dislocation segment in the crystal and also identifies dislocation junctions.
A parallel algorithm for 3D dislocation dynamics
NASA Astrophysics Data System (ADS)
Wang, Zhiqiang; Ghoniem, Nasr; Swaminarayan, Sriram; LeSar, Richard
2006-12-01
Dislocation dynamics (DD), a discrete dynamic simulation method in which dislocations are the fundamental entities, is a powerful tool for investigation of plasticity, deformation and fracture of materials at the micron length scale. However, severe computational difficulties arising from complex, long-range interactions between these curvilinear line defects limit the application of DD in the study of large-scale plastic deformation. We present here the development of a parallel algorithm for accelerated computer simulations of DD. By representing dislocations as a 3D set of dislocation particles, we show here that the problem of an interacting ensemble of dislocations can be converted to a problem of a particle ensemble, interacting with a long-range force field. A grid using binary space partitioning is constructed to keep track of node connectivity across domains. We demonstrate the computational efficiency of the parallel micro-plasticity code and discuss how O(N) methods map naturally onto the parallel data structure. Finally, we present results from applications of the parallel code to deformation in single crystal fcc metals.
Guo, Zhaoli; Shi, Baochang; Zhao, T S; Zheng, Chuguang
2007-11-01
The lattice Boltzmann equation (LBE) has shown its promise in the simulation of microscale gas flows. One of the critical issues with this advanced method is to specify suitable slip boundary conditions to ensure simulation accuracy. In this paper we study two widely used kinetic boundary conditions in the LBE: the combination of the bounce-back and specular-reflection scheme and the discrete Maxwell's scheme. We show that (i) both schemes are virtually equivalent in principle, and (ii) there exist discrete effects in both schemes. A strategy is then proposed to adjust the parameters in the two kinetic boundary conditions such that an accurate slip boundary condition can be implemented. The numerical results demonstrate that the corrected boundary conditions are robust and reliable.
Application of Parallel Discrete Event Simulation to the Space Surveillance Network
NASA Astrophysics Data System (ADS)
Jefferson, D.; Leek, J.
2010-09-01
In this paper we describe how and why we chose parallel discrete event simulation (PDES) as the paradigm for modeling the Space Surveillance Network (SSN) in our modeling framework, TESSA (Testbed Environment for Space Situational Awareness). DES is a simulation paradigm appropriate for systems dominated by discontinuous state changes at times that must be calculated dynamically. It is used primarily for complex man-made systems like telecommunications, vehicular traffic, computer networks, economic models etc., although it is also useful for natural systems that are not described by equations, such as particle systems, population dynamics, epidemics, and combat models. It is much less well known than simple time-stepped simulation methods, but has the great advantage of being time scale independent, so that one can freely mix processes that operate at time scales over many orders of magnitude with no runtime performance penalty. In simulating the SSN we model in some detail: (a) the orbital dynamics of up to 105 objects, (b) their reflective properties, (c) the ground- and space-based sensor systems in the SSN, (d) the recognition of orbiting objects and determination of their orbits, (e) the cueing and scheduling of sensor observations, (f) the 3-d structure of satellites, and (g) the generation of collision debris. TESSA is thus a mixed continuous-discrete model. But because many different types of discrete objects are involved with such a wide variation in time scale (milliseconds for collisions, hours for orbital periods) it is suitably described using discrete events. The PDES paradigm is surprising and unusual. In any instantaneous runtime snapshot some parts my be far ahead in simulation time while others lag behind, yet the required causal relationships are always maintained and synchronized correctly, exactly as if the simulation were executed sequentially. The TESSA simulator is custom-built, conservatively synchronized, and designed to scale to
A high precision dual feedback discrete control system designed for satellite trajectory simulator
NASA Astrophysics Data System (ADS)
Liu, Ximin; Liu, Liren; Sun, Jianfeng; Xu, Nan
2005-08-01
Cooperating with the free-space laser communication terminals, the satellite trajectory simulator is used to test the acquisition, pointing, tracking and communicating performances of the terminals. So the satellite trajectory simulator plays an important role in terminal ground test and verification. Using the double-prism, Sun etc in our group designed a satellite trajectory simulator. In this paper, a high precision dual feedback discrete control system designed for the simulator is given and a digital fabrication of the simulator is made correspondingly. In the dual feedback discrete control system, Proportional- Integral controller is used in velocity feedback loop and Proportional- Integral- Derivative controller is used in position feedback loop. In the controller design, simplex method is introduced and an improvement to the method is made. According to the transfer function of the control system in Z domain, the digital fabrication of the simulator is given when it is exposed to mechanism error and moment disturbance. Typically, when the mechanism error is 100urad, the residual standard error of pitching angle, azimuth angle, x-coordinate position and y-coordinate position are 0.49urad, 6.12urad, 4.56urad, 4.09urad respectively. When the moment disturbance is 0.1rad, the residual standard error of pitching angle, azimuth angle, x-coordinate position and y-coordinate position are 0.26urad, 0.22urad, 0.16urad, 0.15urad respectively. The digital fabrication results demonstrate that the dual feedback discrete control system designed for the simulator can achieve the anticipated high precision performance.
Discrete filters for large-eddy simulation of forced compressible magnetohydrodynamic turbulence
NASA Astrophysics Data System (ADS)
Chernyshov, A. A.; Petrosyan, A. S.
2016-06-01
We discuss results of the applicability of discrete filters for the large-eddy simulation (LES) method of forced compressible magnetohydrodynamic (MHD) turbulent flows with the scale-similarity model. New results are obtained for cross-helicity and residual energy. Cross-helicity and residual energy are important quantities in magnetohydrodynamic turbulence and have no hydrodynamic counterpart. The influences and effects of discrete filter shapes on the scale-similarity model are examined in physical space using finite-difference numerical schemes. We restrict ourselves to the Gaussian filter and the top-hat filter. Representations of this subgrid-scale model, which correspond to various 3- and 5-point approximations of both Gaussian and top-hat filters for different values of parameter ε (the ratio of the cut-off length-scale of the filter to the mesh size), are investigated. Discrete filters produce more discrepancies for the magnetic field. It is shown that the Gaussian filter is more sensitive to the parameter ɛ than the top-hat filter in compressible forced MHD turbulence. The 3-point filters at ε =2 and ε =3 give the least accurate results whereas the 5-point Gaussian filter shows the best results at ε =2 and ε =3. There are only very small differences deep into the dissipation region in favor of ε =2. For cross-helicity, the 5-point discrete filters are in good agreement with the results of direct numerical simulation (DNS), while the 3-point filter produces the largest discrepancies with DNS results. There is no strong dependence on the choice of the parameter ε and order approximation is a much more important factor for the cross-helicity. The difference between the filters is less for the residual energy compared with total energy. Thus, the total energy is more sensitive to the choice of discrete filter in the modeling of compressible MHD turbulence using the LES method.
Wilke, Jeremiah J; Kenny, Joseph P.
2015-02-01
Discrete event simulation provides a powerful mechanism for designing and testing new extreme- scale programming models for high-performance computing. Rather than debug, run, and wait for results on an actual system, design can first iterate through a simulator. This is particularly useful when test beds cannot be used, i.e. to explore hardware or scales that do not yet exist or are inaccessible. Here we detail the macroscale components of the structural simulation toolkit (SST). Instead of depending on trace replay or state machines, the simulator is architected to execute real code on real software stacks. Our particular user-space threading framework allows massive scales to be simulated even on small clusters. The link between the discrete event core and the threading framework allows interesting performance metrics like call graphs to be collected from a simulated run. Performance analysis via simulation can thus become an important phase in extreme-scale programming model and runtime system design via the SST macroscale components.
GPU accelerated simulations of 3D deterministic particle transport using discrete ordinates method
Gong Chunye; Liu Jie; Chi Lihua; Huang Haowei; Fang Jingyue; Gong Zhenghu
2011-07-01
Graphics Processing Unit (GPU), originally developed for real-time, high-definition 3D graphics in computer games, now provides great faculty in solving scientific applications. The basis of particle transport simulation is the time-dependent, multi-group, inhomogeneous Boltzmann transport equation. The numerical solution to the Boltzmann equation involves the discrete ordinates (S{sub n}) method and the procedure of source iteration. In this paper, we present a GPU accelerated simulation of one energy group time-independent deterministic discrete ordinates particle transport in 3D Cartesian geometry (Sweep3D). The performance of the GPU simulations are reported with the simulations of vacuum boundary condition. The discussion of the relative advantages and disadvantages of the GPU implementation, the simulation on multi GPUs, the programming effort and code portability are also reported. The results show that the overall performance speedup of one NVIDIA Tesla M2050 GPU ranges from 2.56 compared with one Intel Xeon X5670 chip to 8.14 compared with one Intel Core Q6600 chip for no flux fixup. The simulation with flux fixup on one M2050 is 1.23 times faster than on one X5670.
Large Scale Simulations of Elastic Light Scattering by a Fast Discrete Dipole Approximation
NASA Astrophysics Data System (ADS)
Hoekstra, A. G.; Grimminck, M. D.; Sloot, P. M. A.
Simulation of Elastic Light Scattering from arbitrary shaped particles in the resonance region (i.e., with a dimension of several wavelengths of the incident light) is a long standing challenge. By employing the combination of a simulation kernel with low computational complexity, implemented on powerful High Performance Computing systems, we are now able to push the limits of simulation of scattering of visible light towards particles with dimensions up to 10 micrometers. This allows for the first time the simulation of realistic and highly relevant light scattering experiments, such as scattering from human red — or white blood cells, or scattering from large soot — or dust particles. We use the Discrete Dipole Approximation to simulate the light scattering process. In this paper we report on a parallel Fast Discrete Dipole Approximation, and we will show the performance of the resulting code, running under PVM on a 32-node Parsytec CC. Furthermore, as an example we present results of a simulation of scattering from human white blood cells. In a first approximation the Lymphocyte is modeled as a sphere with a spherical inclusion. We investigate the influence of the position of the inner sphere, modeling the nucleus of a Lymphocyte, on the light scattering signals.
The role of the mobility law of dislocations in the plastic response of shock loaded pure metals
NASA Astrophysics Data System (ADS)
Gurrutxaga-Lerma, Beñat
2016-08-01
This article examines the role that the choice of a dislocation mobility law has in the study of plastic relaxation at shock fronts. Five different mobility laws, two of them phenomenological fits to data, and three more based on physical models of dislocation inertia, are tested by employing dynamic discrete dislocation plasticity (D3P) simulations of a shock loaded aluminium thin foil. It is found that inertial laws invariably entail very short acceleration times for dislocations changing their kinematic state. As long as the mobility laws describe the same regime of terminal speeds, all mobility laws predict the same degree of plastic relaxation at the shock front. This is used to show that the main factor affecting plastic relaxation at the shock front is in fact the speed of dislocations.
A Framework for the Optimization of Discrete-Event Simulation Models
NASA Technical Reports Server (NTRS)
Joshi, B. D.; Unal, R.; White, N. H.; Morris, W. D.
1996-01-01
With the growing use of computer modeling and simulation, in all aspects of engineering, the scope of traditional optimization has to be extended to include simulation models. Some unique aspects have to be addressed while optimizing via stochastic simulation models. The optimization procedure has to explicitly account for the randomness inherent in the stochastic measures predicted by the model. This paper outlines a general purpose framework for optimization of terminating discrete-event simulation models. The methodology combines a chance constraint approach for problem formulation, together with standard statistical estimation and analyses techniques. The applicability of the optimization framework is illustrated by minimizing the operation and support resources of a launch vehicle, through a simulation model.
Discrete Element Method Simulation of a Boulder Extraction From an Asteroid
NASA Technical Reports Server (NTRS)
Kulchitsky, Anton K.; Johnson, Jerome B.; Reeves, David M.; Wilkinson, Allen
2014-01-01
The force required to pull 7t and 40t polyhedral boulders from the surface of an asteroid is simulated using the discrete element method considering the effects of microgravity, regolith cohesion and boulder acceleration. The connection between particle surface energy and regolith cohesion is estimated by simulating a cohesion sample tearing test. An optimal constant acceleration is found where the peak net force from inertia and cohesion is a minimum. Peak pulling forces can be further reduced by using linear and quadratic acceleration functions with up to a 40% reduction in force for quadratic acceleration.
Stiffness detection and reduction in discrete stochastic simulation of biochemical systems
NASA Astrophysics Data System (ADS)
Pu, Yang; Watson, Layne T.; Cao, Yang
2011-02-01
Typical multiscale biochemical models contain fast-scale and slow-scale reactions, where "fast" reactions fire much more frequently than "slow" ones. This feature often causes stiffness in discrete stochastic simulation methods such as Gillespie's algorithm and the Tau-Leaping method leading to inefficient simulation. This paper proposes a new strategy to automatically detect stiffness and identify species that cause stiffness for the Tau-Leaping method, as well as two stiffness reduction methods. Numerical results on a stiff decaying dimerization model and a heat shock protein regulation model demonstrate the efficiency and accuracy of the proposed methods for multiscale biochemical systems.
The Discrete Multi-Hybrid System for the Simulation of Solid-Liquid Flows
Alexiadis, Alessio
2015-01-01
This study proposes a model based on the combination of Smoothed Particle Hydrodynamics, Coarse Grained Molecular Dynamics and the Discrete Element Method for the simulation of dispersed solid-liquid flows. The model can deal with a large variety of particle types (non-spherical, elastic, breakable, melting, solidifying, swelling), flow conditions (confined, free-surface, microscopic), and scales (from microns to meters). Various examples, ranging from biological fluids to lava flows, are simulated and discussed. In all cases, the model captures the most important features of the flow. PMID:25961561
Eisenhauer, Philipp; Heckman, James J.; Mosso, Stefano
2015-01-01
We compare the performance of maximum likelihood (ML) and simulated method of moments (SMM) estimation for dynamic discrete choice models. We construct and estimate a simplified dynamic structural model of education that captures some basic features of educational choices in the United States in the 1980s and early 1990s. We use estimates from our model to simulate a synthetic dataset and assess the ability of ML and SMM to recover the model parameters on this sample. We investigate the performance of alternative tuning parameters for SMM. PMID:26494926
An extension of the OpenModelica compiler for using Modelica models in a discrete event simulation
Nutaro, James
2014-11-03
In this article, a new back-end and run-time system is described for the OpenModelica compiler. This new back-end transforms a Modelica model into a module for the adevs discrete event simulation package, thereby extending adevs to encompass complex, hybrid dynamical systems. The new run-time system that has been built within the adevs simulation package supports models with state-events and time-events and that comprise differential-algebraic systems with high index. Finally, although the procedure for effecting this transformation is based on adevs and the Discrete Event System Specification, it can be adapted to any discrete event simulation package.
A practical discrete-adjoint method for high-fidelity compressible turbulence simulations
NASA Astrophysics Data System (ADS)
Vishnampet, Ramanathan; Bodony, Daniel J.; Freund, Jonathan B.
2015-03-01
Methods and computing hardware advances have enabled accurate predictions of complex compressible turbulence phenomena, such as the generation of jet noise that motivates the present effort. However, limited understanding of underlying physical mechanisms restricts the utility of such predictions since they do not, by themselves, indicate a route to design improvements. Gradient-based optimization using adjoints can circumvent the flow complexity to guide designs, though this is predicated on the availability of a sufficiently accurate solution of the forward and adjoint systems. These are challenging to obtain, since both the chaotic character of the turbulence and the typical use of discretizations near their resolution limits in order to efficiently represent its smaller scales will amplify any approximation errors made in the adjoint formulation. Formulating a practical exact adjoint that avoids such errors is especially challenging if it is to be compatible with state-of-the-art simulation methods used for the turbulent flow itself. Automatic differentiation (AD) can provide code to calculate a nominally exact adjoint, but existing general-purpose AD codes are inefficient to the point of being prohibitive for large-scale turbulence simulations. Here, we analyze the compressible flow equations as discretized using the same high-order workhorse methods used for many high-fidelity compressible turbulence simulations, and formulate a practical space-time discrete-adjoint method without changing the basic discretization. A key step is the definition of a particular discrete analog of the continuous norm that defines our cost functional; our selection leads directly to an efficient Runge-Kutta-like scheme, though it would be just first-order accurate if used outside the adjoint formulation for time integration, with finite-difference spatial operators for the adjoint system. Its computational cost only modestly exceeds that of the flow equations. We confirm that its
A practical discrete-adjoint method for high-fidelity compressible turbulence simulations
Vishnampet, Ramanathan; Bodony, Daniel J.; Freund, Jonathan B.
2015-03-15
Methods and computing hardware advances have enabled accurate predictions of complex compressible turbulence phenomena, such as the generation of jet noise that motivates the present effort. However, limited understanding of underlying physical mechanisms restricts the utility of such predictions since they do not, by themselves, indicate a route to design improvements. Gradient-based optimization using adjoints can circumvent the flow complexity to guide designs, though this is predicated on the availability of a sufficiently accurate solution of the forward and adjoint systems. These are challenging to obtain, since both the chaotic character of the turbulence and the typical use of discretizations near their resolution limits in order to efficiently represent its smaller scales will amplify any approximation errors made in the adjoint formulation. Formulating a practical exact adjoint that avoids such errors is especially challenging if it is to be compatible with state-of-the-art simulation methods used for the turbulent flow itself. Automatic differentiation (AD) can provide code to calculate a nominally exact adjoint, but existing general-purpose AD codes are inefficient to the point of being prohibitive for large-scale turbulence simulations. Here, we analyze the compressible flow equations as discretized using the same high-order workhorse methods used for many high-fidelity compressible turbulence simulations, and formulate a practical space–time discrete-adjoint method without changing the basic discretization. A key step is the definition of a particular discrete analog of the continuous norm that defines our cost functional; our selection leads directly to an efficient Runge–Kutta-like scheme, though it would be just first-order accurate if used outside the adjoint formulation for time integration, with finite-difference spatial operators for the adjoint system. Its computational cost only modestly exceeds that of the flow equations. We confirm that
Mechanical discrete simulator of the electro-mechanical lift with n:1 roping
NASA Astrophysics Data System (ADS)
Alonso, F. J.; Herrera, I.
2016-05-01
The design process of new products in lift engineering is a difficult task due to, mainly, the complexity and slenderness of the lift system, demanding a predictive tool for the lift mechanics. A mechanical ad-hoc discrete simulator, as an alternative to ‘general purpose’ mechanical simulators is proposed. Firstly, the synthesis and experimentation process that has led to establish a suitable model capable of simulating accurately the response of the electromechanical lift is discussed. Then, the equations of motion are derived. The model comprises a discrete system of 5 vertically displaceable masses (car, counterweight, car frame, passengers/loads and lift drive), an inertial mass of the assembly tension pulley-rotor shaft which can rotate about the machine axis and 6 mechanical connectors with 1:1 suspension layout. The model is extended to any n:1 roping lift by setting 6 equivalent mechanical components (suspension systems for car and counterweight, lift drive silent blocks, tension pulley-lift drive stator and passengers/load equivalent spring-damper) by inductive inference from 1:1 and generalized 2:1 roping system. The application to simulate real elevator systems is proposed by numeric time integration of the governing equations using the Kutta-Meden algorithm and implemented in a computer program for ad-hoc elevator simulation called ElevaCAD.
Discrete-state, object-oriented simulation of coupled thermoelectric transport
NASA Astrophysics Data System (ADS)
Radkowski, Peter Paul Francis, III
The Discrete State Simulation (DSS) has been developed to model heat and charge transport on a micron-scale with nanometer-resolution. Written in object-oriented code, the DSS is a coupled cellular automata simulator that builds upon the objects and rules of quantum mechanics. The DSS represents global non-equilibrium processes as patterns that emerge through an ensemble of scattering events that are localized at vibronic nodes. By tracking the energy-momentum-position coordinates of the individual particles that define the vibronic state at a node, the DSS undercuts equilibrium concepts such as temperature. Consequently, the DSS can represent physical systems that are described by more than one temperature or that contain physical features that defy definitions of temperature. Using modified bootstrap sampling algorithms, the DSS depicted (1) shifts in distribution functions induced by external fields and temperature gradients, (2) field-dependent transitions from linear mobility to non-linear mobility, (3) saturation velocities, (4) non-exponential decay functions generated by multiple phonon scattering modes, and (5) charge separations and electric potentials generated by temperature gradients. Ensemble averages were sensitive to the structure of dispersion relations, to the energy of the system, and to quantum coupling strengths. Although the Discrete State Simulation requires more development before it becomes an engineering design tool, the reported research effort offers substantial justification for the development of object-oriented, discrete-state cellular automata. These computational machines would match the capabilities of conventional simulation techniques, and they would be able to address highly non-equilibrium situations by exercising dynamic rule construction---computational algorithms that evolve in response to the conditions that are being simulated.
Discrete Particle Simulation Techniques for the Analysis of Colliding and Flowing Particulate Media
NASA Astrophysics Data System (ADS)
Mukherjee, Debanjan
Flowing particulate media are ubiquitous in a wide spectrum of applications that include transport systems, fluidized beds, manufacturing and materials processing technologies, energy conversion and propulsion technologies, sprays, jets, slurry flows, and biological flows. The discrete nature of the media, along with their underlying coupled multi-physical interactions can lead to a variety of interesting phenomena, many of which are unique to such media - for example, turbulent diffusion and preferential concentration in particle laden flows, and soliton like excitation patterns in a vibrated pile of granular material. This dissertation explores the utility of numerical simulations based on the discrete element method and collision driven particle dynamics methods for analyzing flowing particulate media. Such methods are well-suited to handle phenomena involving particulate, granular, and discontinuous materials, and often provide abilities to tackle complicated physical phenomena, for which pursuing continuum based approaches might be difficult or sometimes insufficient. A detailed discussion on hierarchically representing coupled, multi-physical phenomena through simple models for underlying physical interactions is presented. Appropriate physical models for mechanical contact, conductive and convective heat exchange, fluid-particle interactions, adhesive and near-field effects, and interaction with applied electromagnetic fields are presented. Algorithmic details on assembling the interaction models into a large-scale simulation framework have been elaborated with illustrations. The assembled frameworks were used to develop a computer simulation library (named `Software Library for Discrete Element Simulations' (SLIDES) for the sake of reference and continued future development efforts) and aspects of the architecture and development of this library have also been addressed. This is an object-oriented discrete particle simulation library developed in Fortran
Discrete simulation of the dynamics of spread of extreme opinions in a society
NASA Astrophysics Data System (ADS)
Stauffer, Dietrich; Sahimi, Muhammad
2006-05-01
We propose a discrete model for how opinions about a given “extreme” subject, about which various groups of a population have different degrees of enthusiasm for or susceptibility to, such as fanaticism, extreme social and political positions, and terrorism, may spread. The model, in a certain limit, is the discrete analogue of a deterministic continuum model suggested by others. We carry out extensive computer simulation of the model by utilizing it on lattices with infinite- or short-range interactions, and on symmetric and hierarchical (or directed) Barabási-Albert scale-free networks. Several interesting features of the model are demonstrated, and comparison is made with the deterministic continuum model.
Discrete element simulation of powder compaction in cold uniaxial pressing with low pressure
NASA Astrophysics Data System (ADS)
Rojek, Jerzy; Nosewicz, Szymon; Jurczak, Kamila; Chmielewski, Marcin; Bochenek, Kamil; Pietrzak, Katarzyna
2016-11-01
This paper presents numerical studies of powder compaction in cold uniaxial pressing. The powder compaction in this work is considered as an initial stage of a hot pressing process so it is realized with relatively low pressure (up to 50 MPa). Hence the attention has been focused on the densification mechanisms at this range of pressure and models suitable for these conditions. The discrete element method employing spherical particles has been used in the numerical studies. Numerical simulations have been performed for two different contact models—the elastic Hertz-Mindlin-Deresiewicz model and the plastic Storåkers model. Numerical results have been compared with the results of laboratory tests of the die compaction of the NiAl powder. Comparisons have shown that the discrete element method is capable to represent properly the densification mechanisms by the particle rearrangement and particle deformation.
Discrete event simulation tool for analysis of qualitative models of continuous processing systems
NASA Technical Reports Server (NTRS)
Malin, Jane T. (Inventor); Basham, Bryan D. (Inventor); Harris, Richard A. (Inventor)
1990-01-01
An artificial intelligence design and qualitative modeling tool is disclosed for creating computer models and simulating continuous activities, functions, and/or behavior using developed discrete event techniques. Conveniently, the tool is organized in four modules: library design module, model construction module, simulation module, and experimentation and analysis. The library design module supports the building of library knowledge including component classes and elements pertinent to a particular domain of continuous activities, functions, and behavior being modeled. The continuous behavior is defined discretely with respect to invocation statements, effect statements, and time delays. The functionality of the components is defined in terms of variable cluster instances, independent processes, and modes, further defined in terms of mode transition processes and mode dependent processes. Model construction utilizes the hierarchy of libraries and connects them with appropriate relations. The simulation executes a specialized initialization routine and executes events in a manner that includes selective inherency of characteristics through a time and event schema until the event queue in the simulator is emptied. The experimentation and analysis module supports analysis through the generation of appropriate log files and graphics developments and includes the ability of log file comparisons.
Schenck, Robert C.; Richter, Dustin L.; Wascher, Daniel C.
2014-01-01
Background: Traumatic knee dislocation is becoming more prevalent because of improved recognition and increased exposure to high-energy trauma, but long-term results are lacking. Purpose: To present 2 cases with minimum 20-year follow-up and a review of the literature to illustrate some of the fundamental principles in the management of the dislocated knee. Study Design: Review and case reports. Methods: Two patients with knee dislocations who underwent multiligamentous knee reconstruction were reviewed, with a minimum 20-year follow-up. These patients were brought back for a clinical evaluation using both subjective and objective measures. Subjective measures include the following scales: Lysholm, Tegner activity, visual analog scale (VAS), Short Form–36 (SF-36), International Knee Documentation Committee (IKDC), and a psychosocial questionnaire. Objective measures included ligamentous examination, radiographic evaluation (including Telos stress radiographs), and physical therapy assessment of function and stability. Results: The mean follow-up was 22 years. One patient had a vascular injury requiring repair prior to ligament reconstruction. The average assessment scores were as follows: SF-36 physical health, 52; SF-36 mental health, 59; Lysholm, 92; IKDC, 86.5; VAS involved, 10.5 mm; and VAS uninvolved, 2.5 mm. Both patients had excellent stability and were functioning at high levels of activity for their age (eg, hiking, skydiving). Both patients had radiographic signs of arthritis, which lowered 1 subject’s IKDC score to “C.” Conclusion: Knee dislocations have rare long-term excellent results, and most intermediate-term studies show fair to good functional results. By following fundamental principles in the management of a dislocated knee, patients can be given the opportunity to function at high levels. Hopefully, continued advances in the evaluation and treatment of knee dislocations will improve the long-term outcomes for these patients in the
Drift of dislocation tripoles under ultrasound influence.
Murzaev, R T; Bachurin, D V; Nazarov, A A
2016-01-01
Numerical simulations of dynamics of different stable dislocation tripoles under influence of monochromatic standing sound wave were performed. The basic conditions necessary for the drift and mutual rearrangements between dislocation structures were investigated. The dependence of the drift velocity of the dislocation tripoles as a function of the frequency and amplitude of the external influence was obtained. The results of the work can be useful in analysis of motion and self-organization of dislocation structure under ultrasound influence. PMID:26278625
DeMO: An Ontology for Discrete-event Modeling and Simulation
Silver, Gregory A; Miller, John A; Hybinette, Maria; Baramidze, Gregory; York, William S
2011-01-01
Several fields have created ontologies for their subdomains. For example, the biological sciences have developed extensive ontologies such as the Gene Ontology, which is considered a great success. Ontologies could provide similar advantages to the Modeling and Simulation community. They provide a way to establish common vocabularies and capture knowledge about a particular domain with community-wide agreement. Ontologies can support significantly improved (semantic) search and browsing, integration of heterogeneous information sources, and improved knowledge discovery capabilities. This paper discusses the design and development of an ontology for Modeling and Simulation called the Discrete-event Modeling Ontology (DeMO), and it presents prototype applications that demonstrate various uses and benefits that such an ontology may provide to the Modeling and Simulation community. PMID:22919114
Discrete fracture simulations of the hydrogeology at Koongarra, Northern Territory, Australia
Smoot, J.L.
1992-04-01
The US Department of Energy is studying the Alligator Rivers Natural Analogue Project site at Koongarra, Northern Territory, Australia to investigate and simulate radionuclide migration in fractured rocks. Discrete fracture simulations were conducted within a cubic volume (180-m edge length) of fractured Cahill Formation schist oriented with one major axis parallel to the trend of the Koongarra Fault. Five hundred fractures are simulated within this domain. The fractures have a mean orientation parallel to the idealized plane of the Koongarra Fault dipping 55{degrees} SE. Simple flow modeling of this fracture network was conducted by assigning constant head boundaries to upgradient and downgradient vertical faces of the cube, which trend parallel to the fault. No-flow boundaries were assigned to all other faces. The fracture network allows hydraulic communication across the block, in spite of relatively low fracture density across the block.
Derlet, P. M.; Gilbert, M. R.; Dudarev, S. L.
2011-10-01
Nanoscale prismatic loops are modeled via a partial stochastic differential equation that describes an overdamped continuum elastic string, with a view to describing both the internal and collective dynamics of the loop as a function of temperature. Within the framework of the Langevin equation, expressions are derived that relate the empirical parameters of the model, the friction per unit length, and the elastic stiffness per unit length, to observables that can be obtained directly via molecular-dynamics simulations of interstitial or vacancy prismatic loop mobility. The resulting expressions naturally exhibit the properties that the collective diffusion coefficient of the loop (i) scales inversely with the square root of the number of interstitials, a feature that has been observed in both atomistic simulation and in situ TEM investigations of loop mobility, and (ii) the collective diffusion coefficient is not at all dependent on the internal interactions within the loop, thus qualitatively rationalizing past simulation results showing that the characteristic migration energy barrier is comparable to that of a single interstitial, and cluster migration is a result of individual (but correlated) interstitial activity.
Statistical and Probabilistic Extensions to Ground Operations' Discrete Event Simulation Modeling
NASA Technical Reports Server (NTRS)
Trocine, Linda; Cummings, Nicholas H.; Bazzana, Ashley M.; Rychlik, Nathan; LeCroy, Kenneth L.; Cates, Grant R.
2010-01-01
NASA's human exploration initiatives will invest in technologies, public/private partnerships, and infrastructure, paving the way for the expansion of human civilization into the solar system and beyond. As it is has been for the past half century, the Kennedy Space Center will be the embarkation point for humankind's journey into the cosmos. Functioning as a next generation space launch complex, Kennedy's launch pads, integration facilities, processing areas, launch and recovery ranges will bustle with the activities of the world's space transportation providers. In developing this complex, KSC teams work through the potential operational scenarios: conducting trade studies, planning and budgeting for expensive and limited resources, and simulating alternative operational schemes. Numerous tools, among them discrete event simulation (DES), were matured during the Constellation Program to conduct such analyses with the purpose of optimizing the launch complex for maximum efficiency, safety, and flexibility while minimizing life cycle costs. Discrete event simulation is a computer-based modeling technique for complex and dynamic systems where the state of the system changes at discrete points in time and whose inputs may include random variables. DES is used to assess timelines and throughput, and to support operability studies and contingency analyses. It is applicable to any space launch campaign and informs decision-makers of the effects of varying numbers of expensive resources and the impact of off nominal scenarios on measures of performance. In order to develop representative DES models, methods were adopted, exploited, or created to extend traditional uses of DES. The Delphi method was adopted and utilized for task duration estimation. DES software was exploited for probabilistic event variation. A roll-up process was used, which was developed to reuse models and model elements in other less - detailed models. The DES team continues to innovate and expand
Schutyser, M A; Padding, J T; Weber, F J; Briels, W J; Rinzema, A; Boom, R
2001-12-20
A soft-sphere discrete particle model was used to simulate mixing behavior of solid substrate particles in a slow rotating drum for solid-state fermentation. In this approach, forces acting on and subsequent motion of individual particles can be predicted. The (2D) simulations were qualitatively and quantitatively validated by mixing experiments using video and image analysis techniques. It was found that the simulations successfully predicted the mixing progress as a function of the degree of filling and size of the drum. It is shown that only relatively large, straight baffles perpendicular to the drum wall (67% of the drum radius) increase the mixing performance of the rotating drum. Considering the different aspects of mixing dealt with in this work, it is concluded that the soft sphere discrete particle model can serve as a valuable tool for investigating mixing of solid substrate particles. Finally, it is expected that this model may evolve into a potential tool for design and scale-up of mixed solid-state fermenters. PMID:11745144
NASA Astrophysics Data System (ADS)
Maginnis, P. A.; West, M.; Dullerud, G. E.
2016-10-01
We propose an algorithm to accelerate Monte Carlo simulation for a broad class of stochastic processes. Specifically, the class of countable-state, discrete-time Markov chains driven by additive Poisson noise, or lattice discrete-time Markov chains. In particular, this class includes simulation of reaction networks via the tau-leaping algorithm. To produce the speedup, we simulate pairs of fair-draw trajectories that are negatively correlated. Thus, when averaged, these paths produce an unbiased Monte Carlo estimator that has reduced variance and, therefore, reduced error. Numerical results for three example systems included in this work demonstrate two to four orders of magnitude reduction of mean-square error. The numerical examples were chosen to illustrate different application areas and levels of system complexity. The areas are: gene expression (affine state-dependent rates), aerosol particle coagulation with emission and human immunodeficiency virus infection (both with nonlinear state-dependent rates). Our algorithm views the system dynamics as a "black-box", i.e., we only require control of pseudorandom number generator inputs. As a result, typical codes can be retrofitted with our algorithm using only minor changes. We prove several analytical results. Among these, we characterize the relationship of covariances between paths in the general nonlinear state-dependent intensity rates case, and we prove variance reduction of mean estimators in the special case of affine intensity rates.
Combined Finite-Discrete Element Method for Simulation of Hydraulic Fracturing
NASA Astrophysics Data System (ADS)
Yan, Chengzeng; Zheng, Hong; Sun, Guanhua; Ge, Xiurun
2016-04-01
Hydraulic fracturing is widely used in the exploitation of unconventional gas (such as shale gas).Thus, the study of hydraulic fracturing is of particular importance for petroleum industry. The combined finite-discrete element method (FDEM) proposed by Munjiza is an innovative numerical technique to capture progressive damage and failure processes in rock. However, it cannot model the fracturing process of rock driven by hydraulic pressure. In this study, we present a coupled hydro-mechanical model based on FDEM for the simulation of hydraulic fracturing in complex fracture geometries, where an algorithm for updating hydraulic fracture network is proposed. The algorithm can carry out connectivity searches for arbitrarily complex fracture networks. Then, we develop a new combined finite-discrete element method numerical code (Y-flow) for the simulation of hydraulic fracturing. Finally, several verification examples are given, and the simulation results agree well with the analytical or experimental results, indicating that the newly developed numerical code can capture hydraulic fracturing process correctly and effectively.
Coupled discrete element and smoothed particle hydrodynamics simulations of the die filling process
NASA Astrophysics Data System (ADS)
Breinlinger, Thomas; Kraft, Torsten
2015-08-01
Die filling is an important part of the powder compaction process chain, where defects in the final part can be introduced—or prevented. Simulation of this process is therefore a goal for many part producers and has been studied by some researchers already. In this work, we focus on the influence of the surrounding air on the powder flow. We demonstrate the implementing and coupling of the discrete element method for the granular powder and the smoothed particle hydrodynamics method for the gas flow. Application of the method to the die filling process is demonstrated.
Davidchack, Ruslan L.
2010-12-10
We investigate the influence of numerical discretization errors on computed averages in a molecular dynamics simulation of TIP4P liquid water at 300 K coupled to different deterministic (Nose-Hoover and Nose-Poincare) and stochastic (Langevin) thermostats. We propose a couple of simple practical approaches to estimating such errors and taking them into account when computing the averages. We show that it is possible to obtain accurate measurements of various system quantities using step sizes of up to 70% of the stability threshold of the integrator, which for the system of TIP4P liquid water at 300 K corresponds to the step size of about 7 fs.
Coupled discrete element and smoothed particle hydrodynamics simulations of the die filling process
NASA Astrophysics Data System (ADS)
Breinlinger, Thomas; Kraft, Torsten
2016-11-01
Die filling is an important part of the powder compaction process chain, where defects in the final part can be introduced—or prevented. Simulation of this process is therefore a goal for many part producers and has been studied by some researchers already. In this work, we focus on the influence of the surrounding air on the powder flow. We demonstrate the implementing and coupling of the discrete element method for the granular powder and the smoothed particle hydrodynamics method for the gas flow. Application of the method to the die filling process is demonstrated.
Using Discrete Event Simulation to predict KPI's at a Projected Emergency Room.
Concha, Pablo; Neriz, Liliana; Parada, Danilo; Ramis, Francisco
2015-01-01
Discrete Event Simulation (DES) is a powerful factor in the design of clinical facilities. DES enables facilities to be built or adapted to achieve the expected Key Performance Indicators (KPI's) such as average waiting times according to acuity, average stay times and others. Our computational model was built and validated using expert judgment and supporting statistical data. One scenario studied resulted in a 50% decrease in the average cycle time of patients compared to the original model, mainly by modifying the patient's attention model. PMID:26262262
Herbold, E. B.; Walton, O.; Homel, M. A.
2015-10-26
This document serves as a final report to a small effort where several improvements were added to a LLNL code GEODYN-L to develop Discrete Element Method (DEM) algorithms coupled to Lagrangian Finite Element (FE) solvers to investigate powder-bed formation problems for additive manufacturing. The results from these simulations will be assessed for inclusion as the initial conditions for Direct Metal Laser Sintering (DMLS) simulations performed with ALE3D. The algorithms were written and performed on parallel computing platforms at LLNL. The total funding level was 3-4 weeks of an FTE split amongst two staff scientists and one post-doc. The DEM simulations emulated, as much as was feasible, the physical process of depositing a new layer of powder over a bed of existing powder. The DEM simulations utilized truncated size distributions spanning realistic size ranges with a size distribution profile consistent with realistic sample set. A minimum simulation sample size on the order of 40-particles square by 10-particles deep was utilized in these scoping studies in order to evaluate the potential effects of size segregation variation with distance displaced in front of a screed blade. A reasonable method for evaluating the problem was developed and validated. Several simulations were performed to show the viability of the approach. Future investigations will focus on running various simulations investigating powder particle sizing and screen geometries.
Ho, C K
2009-01-01
Simulations of UV disinfection systems require accurate models of UV radiation within the reactor. Processes such as reflection and refraction at surfaces within the reactor can impact the intensity of the simulated radiation field, which in turn impacts the simulated dose and performance of the UV reactor. This paper describes a detailed discrete ordinates radiation model and comparisons to a test that recorded the UV radiation distribution around a low pressure UV lamp in a water-filled chamber with a UV transmittance of 88%. The effects of reflection and refraction at the quartz sleeve were investigated, along with the impact of wall reflection from the interior surfaces of the chamber. Results showed that the inclusion of wall reflection improved matches between predicted and measured values of incident radiation throughout the chamber. The difference between simulations with and without reflection ranged from several percent near the lamp to nearly 40% further away from the lamp. Neglecting reflection and refraction at the quartz sleeve increased the simulated radiation near the lamp and reduced the simulated radiation further away from the lamp. However, the distribution and trends in the simulated radiation field both with and without the effects of reflection and refraction at the quartz sleeve were consistent with the measured data distributions.
Ho, C K
2009-01-01
Simulations of UV disinfection systems require accurate models of UV radiation within the reactor. Processes such as reflection and refraction at surfaces within the reactor can impact the intensity of the simulated radiation field, which in turn impacts the simulated dose and performance of the UV reactor. This paper describes a detailed discrete ordinates radiation model and comparisons to a test that recorded the UV radiation distribution around a low pressure UV lamp in a water-filled chamber with a UV transmittance of 88%. The effects of reflection and refraction at the quartz sleeve were investigated, along with the impact of wall reflection from the interior surfaces of the chamber. Results showed that the inclusion of wall reflection improved matches between predicted and measured values of incident radiation throughout the chamber. The difference between simulations with and without reflection ranged from several percent near the lamp to nearly 40% further away from the lamp. Neglecting reflection and refraction at the quartz sleeve increased the simulated radiation near the lamp and reduced the simulated radiation further away from the lamp. However, the distribution and trends in the simulated radiation field both with and without the effects of reflection and refraction at the quartz sleeve were consistent with the measured data distributions. PMID:19542648
Thulasidasan, Sunil; Kasiviswanathan, Shiva; Eidenbenz, Stephan; Romero, Philip
2010-01-01
We re-examine the problem of load balancing in conservatively synchronized parallel, discrete-event simulations executed on high-performance computing clusters, focusing on simulations where computational and messaging load tend to be spatially clustered. Such domains are frequently characterized by the presence of geographic 'hot-spots' - regions that generate significantly more simulation events than others. Examples of such domains include simulation of urban regions, transportation networks and networks where interaction between entities is often constrained by physical proximity. Noting that in conservatively synchronized parallel simulations, the speed of execution of the simulation is determined by the slowest (i.e most heavily loaded) simulation process, we study different partitioning strategies in achieving equitable processor-load distribution in domains with spatially clustered load. In particular, we study the effectiveness of partitioning via spatial scattering to achieve optimal load balance. In this partitioning technique, nearby entities are explicitly assigned to different processors, thereby scattering the load across the cluster. This is motivated by two observations, namely, (i) since load is spatially clustered, spatial scattering should, intuitively, spread the load across the compute cluster, and (ii) in parallel simulations, equitable distribution of CPU load is a greater determinant of execution speed than message passing overhead. Through large-scale simulation experiments - both of abstracted and real simulation models - we observe that scatter partitioning, even with its greatly increased messaging overhead, significantly outperforms more conventional spatial partitioning techniques that seek to reduce messaging overhead. Further, even if hot-spots change over the course of the simulation, if the underlying feature of spatial clustering is retained, load continues to be balanced with spatial scattering leading us to the observation that
APEX - a Petri net process modeling tool built on a discrete-event simulation system
Gish, J.W.
1996-12-31
APEX, the Animated Process Experimentation tool, provides a capability for defining, simulating and animating process models. Primarily constructed for the modeling and analysis of software process models, we have found that APEX is much more broadly applicable and is suitable for process modeling tasks outside the domain of software processes. APEX has been constructed as a library of simulation blocks that implement timed hierarchical colored Petri Nets. These Petri Net blocks operate in conjunction with EXTEND, a general purpose continuous and discrete-event simulation tool. EXTEND provides a flexible, powerful and extensible environment with features particularly suitable for the modeling of complex processes. APEX`s Petri Net block additions to EXTEND provide an inexpensive capability with well-defined and easily understood semantics that is a powerful, easy to use, flexible means to engage in process modeling and evaluation. The vast majority of software process research has focused on the enactment of software processes. Little has been said about the actual creation and evaluation of software process models necessary to support enactment. APEX has been built by the Software Engineering Process Technology Project at GTE Laboratories which has been focusing on this neglected area of process model definition and analysis. We have constructed high-level software lifecycle models, a set of models that demonstrate differences between four levels of the SEI Capability Maturity Model (CMM), customer care process models, as well as models involving more traditional synchronization and coordination problems such as producer-consumer and 2-phase commit. APEX offers a unique blend of technology from two different disciplines: discrete-event simulation and Petri Net modeling. Petri Nets provide a well-defined and rich semantics in a simple, easy to understand notation. The simulation framework allows for execution, animation, and measurement of the resultant models.
Dislocation patterning in a two-dimensional continuum theory of dislocations
NASA Astrophysics Data System (ADS)
Groma, István; Zaiser, Michael; Ispánovity, Péter Dusán
2016-06-01
Understanding the spontaneous emergence of dislocation patterns during plastic deformation is a long standing challenge in dislocation theory. During the past decades several phenomenological continuum models of dislocation patterning were proposed, but few of them (if any) are derived from microscopic considerations through systematic and controlled averaging procedures. In this paper we present a two-dimensional continuum theory that is obtained by systematic averaging of the equations of motion of discrete dislocations. It is shown that in the evolution equations of the dislocation densities diffusionlike terms neglected in earlier considerations play a crucial role in the length scale selection of the dislocation density fluctuations. It is also shown that the formulated continuum theory can be derived from an averaged energy functional using the framework of phase field theories. However, in order to account for the flow stress one has in that case to introduce a nontrivial dislocation mobility function, which proves to be crucial for the instability leading to patterning.
NASA Astrophysics Data System (ADS)
Gao, Y. F.; Yu, H. H.; Kim, K.-S.
increase of the contact load. Furthermore, it is found that rough surface contacts at small length scale can lead to the dislocation segregation and the formation of a surface tensile sub-layer. The discrete-dislocation model presented here and in the companion paper provides novel insights in bridging the atomistic simulations and continuum plastic flow analysis of surface asperity contact.
NASA Astrophysics Data System (ADS)
Zohdi, T. I.
2016-03-01
In industry, particle-laden fluids, such as particle-functionalized inks, are constructed by adding fine-scale particles to a liquid solution, in order to achieve desired overall properties in both liquid and (cured) solid states. However, oftentimes undesirable particulate agglomerations arise due to some form of mutual-attraction stemming from near-field forces, stray electrostatic charges, process ionization and mechanical adhesion. For proper operation of industrial processes involving particle-laden fluids, it is important to carefully breakup and disperse these agglomerations. One approach is to target high-frequency acoustical pressure-pulses to breakup such agglomerations. The objective of this paper is to develop a computational model and corresponding solution algorithm to enable rapid simulation of the effect of acoustical pulses on an agglomeration composed of a collection of discrete particles. Because of the complex agglomeration microstructure, containing gaps and interfaces, this type of system is extremely difficult to mesh and simulate using continuum-based methods, such as the finite difference time domain or the finite element method. Accordingly, a computationally-amenable discrete element/discrete ray model is developed which captures the primary physical events in this process, such as the reflection and absorption of acoustical energy, and the induced forces on the particulate microstructure. The approach utilizes a staggered, iterative solution scheme to calculate the power transfer from the acoustical pulse to the particles and the subsequent changes (breakup) of the pulse due to the particles. Three-dimensional examples are provided to illustrate the approach.
A conceptual modeling framework for discrete event simulation using hierarchical control structures
Furian, N.; O’Sullivan, M.; Walker, C.; Vössner, S.; Neubacher, D.
2015-01-01
Conceptual Modeling (CM) is a fundamental step in a simulation project. Nevertheless, it is only recently that structured approaches towards the definition and formulation of conceptual models have gained importance in the Discrete Event Simulation (DES) community. As a consequence, frameworks and guidelines for applying CM to DES have emerged and discussion of CM for DES is increasing. However, both the organization of model-components and the identification of behavior and system control from standard CM approaches have shortcomings that limit CM’s applicability to DES. Therefore, we discuss the different aspects of previous CM frameworks and identify their limitations. Further, we present the Hierarchical Control Conceptual Modeling framework that pays more attention to the identification of a models’ system behavior, control policies and dispatching routines and their structured representation within a conceptual model. The framework guides the user step-by-step through the modeling process and is illustrated by a worked example. PMID:26778940
PowderSim: Lagrangian Discrete and Mesh-Free Continuum Simulation Code for Cohesive Soils
NASA Technical Reports Server (NTRS)
Johnson, Scott; Walton, Otis; Settgast, Randolph
2013-01-01
PowderSim is a calculation tool that combines a discrete-element method (DEM) module, including calibrated interparticle-interaction relationships, with a mesh-free, continuum, SPH (smoothed-particle hydrodynamics) based module that utilizes enhanced, calibrated, constitutive models capable of mimicking both large deformations and the flow behavior of regolith simulants and lunar regolith under conditions anticipated during in situ resource utilization (ISRU) operations. The major innovation introduced in PowderSim is to use a mesh-free method (SPH-based) with a calibrated and slightly modified critical-state soil mechanics constitutive model to extend the ability of the simulation tool to also address full-scale engineering systems in the continuum sense. The PowderSim software maintains the ability to address particle-scale problems, like size segregation, in selected regions with a traditional DEM module, which has improved contact physics and electrostatic interaction models.
Simulation of the hydraulic fracture process in two dimensions using a discrete element method.
Torres, Sergio Andres Galindo; Castaño, Jose Daniel Muñoz
2007-06-01
We introduce a discrete element simulation for the hydraulic fracture process in a petroleum well which takes into account the elastic behavior of the rock and the Mohr-Coulomb fracture criterium. The rock is modeled as an array of Voronoi polygons joined by elastic beams, which are submitted to tectonical stresses and the hydrostatic pressure of the fracturing fluid. The fluid pressure is treated like that of a hydraulic column. The simulation reproduces well the time and dimensions of real fracture processes. We also include an analysis of the fracturing fluid loss due to the permeability of the rock which is useful in an efficiency analysis of the treatment. The model is a first step for future applications in the petroleum industry.
NASA Technical Reports Server (NTRS)
Malin, Jane T.; Basham, Bryan D.
1989-01-01
CONFIG is a modeling and simulation tool prototype for analyzing the normal and faulty qualitative behaviors of engineered systems. Qualitative modeling and discrete-event simulation have been adapted and integrated, to support early development, during system design, of software and procedures for management of failures, especially in diagnostic expert systems. Qualitative component models are defined in terms of normal and faulty modes and processes, which are defined by invocation statements and effect statements with time delays. System models are constructed graphically by using instances of components and relations from object-oriented hierarchical model libraries. Extension and reuse of CONFIG models and analysis capabilities in hybrid rule- and model-based expert fault-management support systems are discussed.
SPEEDES - A multiple-synchronization environment for parallel discrete-event simulation
NASA Technical Reports Server (NTRS)
Steinman, Jeff S.
1992-01-01
Synchronous Parallel Environment for Emulation and Discrete-Event Simulation (SPEEDES) is a unified parallel simulation environment. It supports multiple-synchronization protocols without requiring users to recompile their code. When a SPEEDES simulation runs on one node, all the extra parallel overhead is removed automatically at run time. When the same executable runs in parallel, the user preselects the synchronization algorithm from a list of options. SPEEDES currently runs on UNIX networks and on the California Institute of Technology/Jet Propulsion Laboratory Mark III Hypercube. SPEEDES also supports interactive simulations. Featured in the SPEEDES environment is a new parallel synchronization approach called Breathing Time Buckets. This algorithm uses some of the conservative techniques found in Time Bucket synchronization, along with the optimism that characterizes the Time Warp approach. A mathematical model derived from first principles predicts the performance of Breathing Time Buckets. Along with the Breathing Time Buckets algorithm, this paper discusses the rules for processing events in SPEEDES, describes the implementation of various other synchronization protocols supported by SPEEDES, describes some new ones for the future, discusses interactive simulations, and then gives some performance results.
Numerical Simulation of Dry Granular Flow Impacting a Rigid Wall Using the Discrete Element Method.
Wu, Fengyuan; Fan, Yunyun; Liang, Li; Wang, Chao
2016-01-01
This paper presents a clump model based on Discrete Element Method. The clump model was more close to the real particle than a spherical particle. Numerical simulations of several tests of dry granular flow impacting a rigid wall flowing in an inclined chute have been achieved. Five clump models with different sphericity have been used in the simulations. By comparing the simulation results with the experimental results of normal force on the rigid wall, a clump model with better sphericity was selected to complete the following numerical simulation analysis and discussion. The calculation results of normal force showed good agreement with the experimental results, which verify the effectiveness of the clump model. Then, total normal force and bending moment of the rigid wall and motion process of the granular flow were further analyzed. Finally, comparison analysis of the numerical simulations using the clump model with different grain composition was obtained. By observing normal force on the rigid wall and distribution of particle size at the front of the rigid wall at the final state, the effect of grain composition on the force of the rigid wall has been revealed. It mainly showed that, with the increase of the particle size, the peak force at the retaining wall also increase. The result can provide a basis for the research of relevant disaster and the design of protective structures. PMID:27513661
Numerical Simulation of Dry Granular Flow Impacting a Rigid Wall Using the Discrete Element Method
Wu, Fengyuan; Fan, Yunyun; Liang, Li; Wang, Chao
2016-01-01
This paper presents a clump model based on Discrete Element Method. The clump model was more close to the real particle than a spherical particle. Numerical simulations of several tests of dry granular flow impacting a rigid wall flowing in an inclined chute have been achieved. Five clump models with different sphericity have been used in the simulations. By comparing the simulation results with the experimental results of normal force on the rigid wall, a clump model with better sphericity was selected to complete the following numerical simulation analysis and discussion. The calculation results of normal force showed good agreement with the experimental results, which verify the effectiveness of the clump model. Then, total normal force and bending moment of the rigid wall and motion process of the granular flow were further analyzed. Finally, comparison analysis of the numerical simulations using the clump model with different grain composition was obtained. By observing normal force on the rigid wall and distribution of particle size at the front of the rigid wall at the final state, the effect of grain composition on the force of the rigid wall has been revealed. It mainly showed that, with the increase of the particle size, the peak force at the retaining wall also increase. The result can provide a basis for the research of relevant disaster and the design of protective structures. PMID:27513661
Examining Passenger Flow Choke Points at Airports Using Discrete Event Simulation
NASA Technical Reports Server (NTRS)
Brown, Jeremy R.; Madhavan, Poomima
2011-01-01
The movement of passengers through an airport quickly, safely, and efficiently is the main function of the various checkpoints (check-in, security. etc) found in airports. Human error combined with other breakdowns in the complex system of the airport can disrupt passenger flow through the airport leading to lengthy waiting times, missing luggage and missed flights. In this paper we present a model of passenger flow through an airport using discrete event simulation that will provide a closer look into the possible reasons for breakdowns and their implications for passenger flow. The simulation is based on data collected at Norfolk International Airport (ORF). The primary goal of this simulation is to present ways to optimize the work force to keep passenger flow smooth even during peak travel times and for emergency preparedness at ORF in case of adverse events. In this simulation we ran three different scenarios: real world, increased check-in stations, and multiple waiting lines. Increased check-in stations increased waiting time and instantaneous utilization. while the multiple waiting lines decreased both the waiting time and instantaneous utilization. This simulation was able to show how different changes affected the passenger flow through the airport.
PetriScape - A plugin for discrete Petri net simulations in Cytoscape.
Almeida, Diogo; Azevedo, Vasco; Silva, Artur; Baumbach, Jan
2016-01-01
Systems biology plays a central role for biological network analysis in the post-genomic era. Cytoscape is the standard bioinformatics tool offering the community an extensible platform for computational analysis of the emerging cellular network together with experimental omics data sets. However, only few apps/plugins/tools are available for simulating network dynamics in Cytoscape 3. Many approaches of varying complexity exist but none of them have been integrated into Cytoscape as app/plugin yet. Here, we introduce PetriScape, the first Petri net simulator for Cytoscape. Although discrete Petri nets are quite simplistic models, they are capable of modeling global network properties and simulating their behaviour. In addition, they are easily understood and well visualizable. PetriScape comes with the following main functionalities: (1) import of biological networks in SBML format, (2) conversion into a Petri net, (3) visualization as Petri net, and (4) simulation and visualization of the token flow in Cytoscape. PetriScape is the first Cytoscape plugin for Petri nets. It allows a straightforward Petri net model creation, simulation and visualization with Cytoscape, providing clues about the activity of key components in biological networks. PMID:27402693
A computationally efficient hybrid 2D/3D thin film dislocation model
NASA Astrophysics Data System (ADS)
Sarrafan, Siavash
Substantial research has been devoted to attempting to understand how dislocation structures evolve and how they affect device properties. However, current dislocation simulation methods are only able to model highly idealized systems accurately. The three-dimensional discrete dislocation dynamics models, in particular, are too computationally intensive for modelling high dislocation densities and their resultant deformations that are observed in some real applications. In this thesis, we propose a novel method to exploit the quasi-two-dimensional nature of three-dimensional dislocation loops in a thin film to model their behaviors. For most film configurations, simulation performance can be greatly enhanced by implementing a hybrid two-dimensional/three-dimensional model without losing significant fidelity. In this technique, misfits stress fields are modeled by superposing multiple two-dimensional models. Threads are modeled with a more traditional three-dimensional implementation as they move through the misfit stress field. Using this innovative technique, much higher strains and/or dislocation densities could be studied.
The effects of indoor environmental exposures on pediatric asthma: a discrete event simulation model
2012-01-01
Background In the United States, asthma is the most common chronic disease of childhood across all socioeconomic classes and is the most frequent cause of hospitalization among children. Asthma exacerbations have been associated with exposure to residential indoor environmental stressors such as allergens and air pollutants as well as numerous additional factors. Simulation modeling is a valuable tool that can be used to evaluate interventions for complex multifactorial diseases such as asthma but in spite of its flexibility and applicability, modeling applications in either environmental exposures or asthma have been limited to date. Methods We designed a discrete event simulation model to study the effect of environmental factors on asthma exacerbations in school-age children living in low-income multi-family housing. Model outcomes include asthma symptoms, medication use, hospitalizations, and emergency room visits. Environmental factors were linked to percent predicted forced expiratory volume in 1 second (FEV1%), which in turn was linked to risk equations for each outcome. Exposures affecting FEV1% included indoor and outdoor sources of NO2 and PM2.5, cockroach allergen, and dampness as a proxy for mold. Results Model design parameters and equations are described in detail. We evaluated the model by simulating 50,000 children over 10 years and showed that pollutant concentrations and health outcome rates are comparable to values reported in the literature. In an application example, we simulated what would happen if the kitchen and bathroom exhaust fans were improved for the entire cohort, and showed reductions in pollutant concentrations and healthcare utilization rates. Conclusions We describe the design and evaluation of a discrete event simulation model of pediatric asthma for children living in low-income multi-family housing. Our model simulates the effect of environmental factors (combustion pollutants and allergens), medication compliance, seasonality
Moving Dislocations in Disordered Alloys.
Marian, J; Caro, A
2006-11-18
Using atomistic simulations of dislocation motion in Ni and Ni-Au alloys we report a detailed study of the mobility function as a function of stress, temperature and alloy composition. We analyze the results in terms of analytic models of phonon radiation and their selection rules for phonon excitation. We find a remarkable agreement between the location of the cusps in the {sigma}-v relation and the velocity of waves propagating in the direction of dislocation motion. We identify and characterize three regimes of dissipation whose boundaries are essentially determined by the direction of motion of the dislocation, rather than by its screw or edge character.
Buckling of dislocation in graphene
NASA Astrophysics Data System (ADS)
Yao, Yin; Wang, Shaofeng; Bai, Jianhui; Wang, Rui
2016-10-01
The buckling of dislocation in graphene is discussed through the lattice theory of dislocation and elastic theory. The approximate solution of the buckling is obtained based on the inner stress distribution caused by different structure of dislocations and is proved to be suitable by the simulation. The position of the highest buckling is predicted to be at the vertex of the pentagon far away from the heptagon. The buckling is strongly influenced by the internal stress and the distance between the extrusive area and stretching area, as well as the critical stress σc. The SW defect is proved to be unbuckled due to its strong interaction between extrusion and stretching.
Developing Flexible Discrete Event Simulation Models in an Uncertain Policy Environment
NASA Technical Reports Server (NTRS)
Miranda, David J.; Fayez, Sam; Steele, Martin J.
2011-01-01
On February 1st, 2010 U.S. President Barack Obama submitted to Congress his proposed budget request for Fiscal Year 2011. This budget included significant changes to the National Aeronautics and Space Administration (NASA), including the proposed cancellation of the Constellation Program. This change proved to be controversial and Congressional approval of the program's official cancellation would take many months to complete. During this same period an end-to-end discrete event simulation (DES) model of Constellation operations was being built through the joint efforts of Productivity Apex Inc. (PAl) and Science Applications International Corporation (SAIC) teams under the guidance of NASA. The uncertainty in regards to the Constellation program presented a major challenge to the DES team, as to: continue the development of this program-of-record simulation, while at the same time remain prepared for possible changes to the program. This required the team to rethink how it would develop it's model and make it flexible enough to support possible future vehicles while at the same time be specific enough to support the program-of-record. This challenge was compounded by the fact that this model was being developed through the traditional DES process-orientation which lacked the flexibility of object-oriented approaches. The team met this challenge through significant pre-planning that led to the "modularization" of the model's structure by identifying what was generic, finding natural logic break points, and the standardization of interlogic numbering system. The outcome of this work resulted in a model that not only was ready to be easily modified to support any future rocket programs, but also a model that was extremely structured and organized in a way that facilitated rapid verification. This paper discusses in detail the process the team followed to build this model and the many advantages this method provides builders of traditional process-oriented discrete
Towards High Performance Discrete-Event Simulations of Smart Electric Grids
Perumalla, Kalyan S; Nutaro, James J; Yoginath, Srikanth B
2011-01-01
Future electric grid technology is envisioned on the notion of a smart grid in which responsive end-user devices play an integral part of the transmission and distribution control systems. Detailed simulation is often the primary choice in analyzing small network designs, and the only choice in analyzing large-scale electric network designs. Here, we identify and articulate the high-performance computing needs underlying high-resolution discrete event simulation of smart electric grid operation large network scenarios such as the entire Eastern Interconnect. We focus on the simulator's most computationally intensive operation, namely, the dynamic numerical solution for the electric grid state, for both time-integration as well as event-detection. We explore solution approaches using general-purpose dense and sparse solvers, and propose a scalable solver specialized for the sparse structures of actual electric networks. Based on experiments with an implementation in the THYME simulator, we identify performance issues and possible solution approaches for smart grid experimentation in the large.
Simulation of growth normal fault sandbox tests using the 2D discrete element method
NASA Astrophysics Data System (ADS)
Chu, Sheng-Shin; Lin, Ming-Lang; Huang, Wen-Chao; Nien, Wei-Tung; Liu, Huan-Chi; Chan, Pei-Chen
2015-01-01
A fault slip can cause the deformation of shallow soil layers and destroy infrastructures. The Shanchiao Fault on the west side of the Taipei Basin is one such fault. The activities of the Shanchiao Fault have caused the quaternary sediment beneath the Taipei Basin to become deformed, damaging structures, traffic construction, and utility lines in the area. Data on geological drilling and dating have been used to determine that a growth fault exists in the Shanchiao Fault. In an experiment, a sandbox model was built using noncohesive sandy soil to simulate the existence of a growth fault in the Shanchiao Fault and forecast the effect of the growth fault on shear-band development and ground differential deformation. The experimental results indicated that when a normal fault contains a growth fault at the offset of the base rock, the shear band develops upward beside the weak side of the shear band of the original-topped soil layer, and surfaces considerably faster than that of the single-topped layer. The offset ratio required is approximately one-third that of the single-cover soil layer. In this study, a numerical simulation of the sandbox experiment was conducted using a discrete element method program, PFC2D, to simulate the upper-covering sand layer shear-band development pace and the scope of a growth normal fault slip. The simulation results indicated an outcome similar to that of the sandbox experiment, which can be applied to the design of construction projects near fault zones.
Multiscale Simulation of Plasticity in bcc Metals
NASA Astrophysics Data System (ADS)
Weygand, Daniel; Mrovec, Matous; Hochrainer, Thomas; Gumbsch, Peter
2015-07-01
Significant progress in our understanding of plasticity in body-centered cubic (bcc) metals during the last decade has enabled rigorous multiscale modeling based on quantitative physical principles. Significant advances have been made at the atomistic level in the understanding of dislocation core structures and energetics associated with dislocation glide by using high-fidelity models originating from quantum mechanical principles. These simulations revealed important details about the influence of non-Schmid (nonglide) stresses on the mobility of screw dislocations in bcc metals that could be implemented to mesoscopic discrete dislocation simulations with atomistically informed dislocation mobility laws. First applications of dislocation dynamics simulations to studies of plasticity in small-scale bcc single crystals have been performed. Dislocation dynamics simulations inspired the development of continuum models based on advanced 3D dislocation density measures with evolution equations that naturally track dislocation motion. These advances open new opportunities and perspectives for future quantitative and materials-specific multiscale simulation methods to describe plastic deformation in bcc metals and their alloys.
NASA Astrophysics Data System (ADS)
Ezzedine, S. M.; Vorobiev, O.; Herbold, E. B.; Glenn, L. A.; Antoun, T.
2013-12-01
algorithm. It is also suitable for evaluating the bounds of possible shear motion due to uncertainties in the joints distribution. Details of this uncertainty quantification study are presented in a separate abstract (Vorobiev, et.al). In the present work using both the continuum and the discrete approaches we study the effects of the surface spall, in-situ stress and joint orientation on the observed near-field motion. Three dimensional numerical simulations are performed for different burial depths and yields to investigate scalability of both radial and shear motions. The motion calculated in the near-field is then propagated into a far field. Results of the far field study are presented in an accompanied work (Pitarka, et al). This work performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.
Discharge flow of a bidisperse granular media from a silo: Discrete particle simulations
NASA Astrophysics Data System (ADS)
Zhou, Y.; Ruyer, P.; Aussillous, P.
2015-12-01
Discrete particle simulations are used to study two-dimensional discharge flow from a silo using both monodisperse and bidisperse mixtures. The density and the velocity profiles through the aperture are measured. In the monodisperse case, two particles' diameters are studied for different outlet diameters. In the bidisperse case, we varied the fine mass fraction of the mixture. In all cases, the density and the velocity profiles are found to follow the same self-similar law. Based on these observations and the previous work of Benyamine et al., a physical model is proposed to describe the flow of bidisperse mixtures giving an explicit expression for the flow rate that is in good agreement with the results.
A hybrid mortar virtual element method for discrete fracture network simulations
NASA Astrophysics Data System (ADS)
Benedetto, Matías Fernando; Berrone, Stefano; Borio, Andrea; Pieraccini, Sandra; Scialò, Stefano
2016-02-01
The most challenging issue in performing underground flow simulations in Discrete Fracture Networks (DFN) is to effectively tackle the geometrical difficulties of the problem. In this work we put forward a new application of the Virtual Element Method combined with the Mortar method for domain decomposition: we exploit the flexibility of the VEM in handling polygonal meshes in order to easily construct meshes conforming to the traces on each fracture, and we resort to the mortar approach in order to "weakly" impose continuity of the solution on intersecting fractures. The resulting method replaces the need for matching grids between fractures, so that the meshing process can be performed independently for each fracture. Numerical results show optimal convergence and robustness in handling very complex geometries.
Discharge flow of a bidisperse granular media from a silo: Discrete particle simulations.
Zhou, Y; Ruyer, P; Aussillous, P
2015-12-01
Discrete particle simulations are used to study two-dimensional discharge flow from a silo using both monodisperse and bidisperse mixtures. The density and the velocity profiles through the aperture are measured. In the monodisperse case, two particles' diameters are studied for different outlet diameters. In the bidisperse case, we varied the fine mass fraction of the mixture. In all cases, the density and the velocity profiles are found to follow the same self-similar law. Based on these observations and the previous work of Benyamine et al., a physical model is proposed to describe the flow of bidisperse mixtures giving an explicit expression for the flow rate that is in good agreement with the results. PMID:26764679
Discrete element simulation of dense granular flow in a modified Couette cell.
Lechman, Jeremy B.; Grest, Gary Stephen
2005-02-01
Large-scale three dimensional Discrete Element simulations of granular flow in a modified split-bottom Couette cell for packs of up to 180,000 mono-disperse spheres are presented and compared with experiments. We find that the velocity profiles collapse onto a universal curve not only at the surface but also in the bulk of the pack until slip between layers becomes significant. In agreement with experiment, we find similar relations between the cell geometry and parameters involved in rescaling the velocities at the surface and in the bulk. Likewise, a change in the shape of the shear zone is observed as predicted for tall packs once the center of the shear zone is correctly defined; although the transition does not appear to be first order. Finally, the effect of cohesion is considered as a means to test the theoretical predictions.
Discharge flow of a bidisperse granular media from a silo: Discrete particle simulations.
Zhou, Y; Ruyer, P; Aussillous, P
2015-12-01
Discrete particle simulations are used to study two-dimensional discharge flow from a silo using both monodisperse and bidisperse mixtures. The density and the velocity profiles through the aperture are measured. In the monodisperse case, two particles' diameters are studied for different outlet diameters. In the bidisperse case, we varied the fine mass fraction of the mixture. In all cases, the density and the velocity profiles are found to follow the same self-similar law. Based on these observations and the previous work of Benyamine et al., a physical model is proposed to describe the flow of bidisperse mixtures giving an explicit expression for the flow rate that is in good agreement with the results.
Dynamical systems model and discrete element simulations of a tapped granular column
NASA Astrophysics Data System (ADS)
Rosato, A. D.; Blackmore, D.; Tricoche, X. M.; Urban, K.; Zuo, L.
2013-06-01
We present an approximate dynamical systems model for the mass center trajectory of a tapped column of N uniform, inelastic, spheres (diameter d), in which collisional energy loss is governed by the Walton-Braun linear loading-unloading soft interaction. Rigorous analysis of the model, akin to the equations for the motion of a single bouncing ball on a vibrating plate, reveals a parameter γ≔2aω2(1+e)/g that gauges the dynamical regimes and their transitions. In particular, we find bifurcations from periodic to chaotic dynamics that depend on frequency ω, amplitude a/d of the tap. Dynamics predicted by the model are also qualitatively observed in discrete element simulations carried out over a broad range of the tap parameters.
Discrete Element Method simulations of the saturation of aeolian sand transport
NASA Astrophysics Data System (ADS)
Pähtz, Thomas; Omeradžić, Amir; Carneiro, Marcus V.; Araújo, Nuno A. M.; Herrmann, Hans J.
2015-03-01
The saturation length of aeolian sand transport (Ls), characterizing the distance needed by wind-blown sand to adapt to changes in the wind shear, is essential for accurate modeling of the morphodynamics of Earth's sandy landscapes and for explaining the formation and shape of sand dunes. In the last decade, it has become a widely accepted hypothesis that Ls is proportional to the characteristic distance needed by transported particles to reach the wind speed (the "drag length"). Here we challenge this hypothesis. From extensive numerical Discrete Element Method simulations, we find that, for medium and strong winds, Ls∝Vs2/g, where Vs is the saturated value of the average speed of sand particles traveling above the surface and g is the gravitational constant. We show that this proportionality is consistent with a recent analytical model, in which the drag length is just one of four similarly important length scales relevant for sand transport saturation.
Discrete exterior calculus for numerical simulation of meteor head-echo radar reflections
NASA Astrophysics Data System (ADS)
Räbinä, J.; Mönkölä, S.; Rossi, T.; Penttilä, A.; Markkanen, J.; Muinonen, K.
2014-07-01
The meteor head-echo feature has been studied by high-power large-aperture (HPLA) radars since 1960's (see Evans 1965). Based on the observations conducted by the different radar systems and post-processing techniques, there exist several models for the meteor head-echo simulations. One reason for this is the characteristics of the radar system, e.g., in terms of frequency and antenna geometry (see Kero et al. 2012). It is also worth mentioning that there are significant differences in the meteor sizes. According to the observations reported by, e.g., Vertatschitsch et al. (2011) and Wannberg et al. (2011), the head echo can be modeled as overdense scatter from a plasma layer, surrounding the meteor, with a certain density distribution. In these models, the plasmatic object is assumed to be a conducting spherical object, and the electromagnetic phenomenon can be presented by partial differential equations coupling the electric and magnetic fields. The traditional way of solving electromagnetic problems presented in space-time-domain as partial differential equations is to use the finite-difference time-domain method (FDTD; see Dyrud et al. 2008). In this study, we use more generalized finite differences by applying the discrete exterior calculus (DEC) to the numerical simulation of meteor head-echo radar reflections. The properties and calculus of differential forms is provided in a natural way at the discretization stage, and we associate the degrees of freedom of the electric and magnetic fields to the primal and dual mesh structures, respectively. The connection between the primal and dual forms is obtained by the discrete Hodge operator, the quality of which depends on the mesh construction. Our generalized formulation of the DEC for the Maxwell equations (see Pauly and Rossi 2011) works basically on unstructured grids, and it covers both the classical Yee's FDTD scheme and the Bossavit-Kettunen approach (Bossavit and Kettunen 1999). The method has been shown
Theory of interacting dislocations on cylinders
NASA Astrophysics Data System (ADS)
Amir, Ariel; Paulose, Jayson; Nelson, David R.
2013-04-01
We study the mechanics and statistical physics of dislocations interacting on cylinders, motivated by the elongation of rod-shaped bacterial cell walls and cylindrical assemblies of colloidal particles subject to external stresses. The interaction energy and forces between dislocations are solved analytically, and analyzed asymptotically. The results of continuum elastic theory agree well with numerical simulations on finite lattices even for relatively small systems. Isolated dislocations on a cylinder act like grain boundaries. With colloidal crystals in mind, we show that saddle points are created by a Peach-Koehler force on the dislocations in the circumferential direction, causing dislocation pairs to unbind. The thermal nucleation rate of dislocation unbinding is calculated, for an arbitrary mobility tensor and external stress, including the case of a twist-induced Peach-Koehler force along the cylinder axis. Surprisingly rich phenomena arise for dislocations on cylinders, despite their vanishing Gaussian curvature.
Rau, Chi-Lun; Tsai, Pei-Fang Jennifer; Liang, Sheau-Farn Max; Tan, Jhih-Cian; Syu, Hong-Cheng; Jheng, Yue-Ling; Ciou, Ting-Syuan; Jaw, Fu-Shan
2013-12-01
This study uses a simulation model as a tool for strategic capacity planning for an outpatient physical therapy clinic in Taipei, Taiwan. The clinic provides a wide range of physical treatments, with 6 full-time therapists in each session. We constructed a discrete-event simulation model to study the dynamics of patient mixes with realistic treatment plans, and to estimate the practical capacity of the physical therapy room. The changes in time-related and space-related performance measurements were used to evaluate the impact of various strategies on the capacity of the clinic. The simulation results confirmed that the clinic is extremely patient-oriented, with a bottleneck occurring at the traction units for Intermittent Pelvic Traction (IPT), with usage at 58.9 %. Sensitivity analysis showed that attending to more patients would significantly increase the number of patients staying for overtime sessions. We found that pooling the therapists produced beneficial results. The average waiting time per patient could be reduced by 45 % when we pooled 2 therapists. We found that treating up to 12 new patients per session had no significantly negative impact on returning patients. Moreover, we found that the average waiting time for new patients decreased if they were given priority over returning patients when called by the therapists.
NASA Astrophysics Data System (ADS)
Mendoza-Torres, F.; Diaz-Viera, M. A.
2015-12-01
In many natural fractured porous media, such as aquifers, soils, oil and geothermal reservoirs, fractures play a crucial role in their flow and transport properties. An approach that has recently gained popularity for modeling fracture systems is the Discrete Fracture Network (DFN) model. This approach consists in applying a stochastic boolean simulation method, also known as object simulation method, where fractures are represented as simplified geometric objects (line segments in 2D and polygons in 3D). One of the shortcomings of this approach is that it usually does not consider the dependency relationships that may exist between the geometric properties of fractures (direction, length, aperture, etc), that is, each property is simulated independently. In this work a method for modeling such dependencies by copula theory is introduced. In particular, a nonparametric model using Bernstein copulas for direction-length fracture dependency in 2D is presented. The application of this method is illustrated in a case study for a fractured rock sample from a carbonate reservoir outcrop.
Yip, Kenneth; Pang, Suk-King; Chan, Kui-Tim; Chan, Chi-Kuen; Lee, Tsz-Leung
2016-08-01
Purpose - The purpose of this paper is to present a simulation modeling application to reconfigure the outpatient phlebotomy service of an acute regional and teaching hospital in Hong Kong, with an aim to improve service efficiency, shorten patient queuing time and enhance workforce utilization. Design/methodology/approach - The system was modeled as an inhomogeneous Poisson process and a discrete-event simulation model was developed to simulate the current setting, and to evaluate how various performance metrics would change if switched from a decentralized to a centralized model. Variations were then made to the model to test different workforce arrangements for the centralized service, so that managers could decide on the service's final configuration via an evidence-based and data-driven approach. Findings - This paper provides empirical insights about the relationship between staffing arrangement and system performance via a detailed scenario analysis. One particular staffing scenario was chosen by manages as it was considered to strike the best balance between performance and workforce scheduled. The resulting centralized phlebotomy service was successfully commissioned. Practical implications - This paper demonstrates how analytics could be used for operational planning at the hospital level. The authors show that a transparent and evidence-based scenario analysis, made available through analytics and simulation, greatly facilitates management and clinical stakeholders to arrive at the ideal service configuration. Originality/value - The authors provide a robust method in evaluating the relationship between workforce investment, queuing reduction and workforce utilization, which is crucial for managers when deciding the delivery model for any outpatient-related service. PMID:27477930
Random vs. Combinatorial Methods for Discrete Event Simulation of a Grid Computer Network
NASA Technical Reports Server (NTRS)
Kuhn, D. Richard; Kacker, Raghu; Lei, Yu
2010-01-01
This study compared random and t-way combinatorial inputs of a network simulator, to determine if these two approaches produce significantly different deadlock detection for varying network configurations. Modeling deadlock detection is important for analyzing configuration changes that could inadvertently degrade network operations, or to determine modifications that could be made by attackers to deliberately induce deadlock. Discrete event simulation of a network may be conducted using random generation, of inputs. In this study, we compare random with combinatorial generation of inputs. Combinatorial (or t-way) testing requires every combination of any t parameter values to be covered by at least one test. Combinatorial methods can be highly effective because empirical data suggest that nearly all failures involve the interaction of a small number of parameters (1 to 6). Thus, for example, if all deadlocks involve at most 5-way interactions between n parameters, then exhaustive testing of all n-way interactions adds no additional information that would not be obtained by testing all 5-way interactions. While the maximum degree of interaction between parameters involved in the deadlocks clearly cannot be known in advance, covering all t-way interactions may be more efficient than using random generation of inputs. In this study we tested this hypothesis for t = 2, 3, and 4 for deadlock detection in a network simulation. Achieving the same degree of coverage provided by 4-way tests would have required approximately 3.2 times as many random tests; thus combinatorial methods were more efficient for detecting deadlocks involving a higher degree of interactions. The paper reviews explanations for these results and implications for modeling and simulation.
Yip, Kenneth; Pang, Suk-King; Chan, Kui-Tim; Chan, Chi-Kuen; Lee, Tsz-Leung
2016-08-01
Purpose - The purpose of this paper is to present a simulation modeling application to reconfigure the outpatient phlebotomy service of an acute regional and teaching hospital in Hong Kong, with an aim to improve service efficiency, shorten patient queuing time and enhance workforce utilization. Design/methodology/approach - The system was modeled as an inhomogeneous Poisson process and a discrete-event simulation model was developed to simulate the current setting, and to evaluate how various performance metrics would change if switched from a decentralized to a centralized model. Variations were then made to the model to test different workforce arrangements for the centralized service, so that managers could decide on the service's final configuration via an evidence-based and data-driven approach. Findings - This paper provides empirical insights about the relationship between staffing arrangement and system performance via a detailed scenario analysis. One particular staffing scenario was chosen by manages as it was considered to strike the best balance between performance and workforce scheduled. The resulting centralized phlebotomy service was successfully commissioned. Practical implications - This paper demonstrates how analytics could be used for operational planning at the hospital level. The authors show that a transparent and evidence-based scenario analysis, made available through analytics and simulation, greatly facilitates management and clinical stakeholders to arrive at the ideal service configuration. Originality/value - The authors provide a robust method in evaluating the relationship between workforce investment, queuing reduction and workforce utilization, which is crucial for managers when deciding the delivery model for any outpatient-related service.
Discrete-event simulation of a wide-area health care network.
McDaniel, J G
1995-01-01
OBJECTIVE: Predict the behavior and estimate the telecommunication cost of a wide-area message store-and-forward network for health care providers that uses the telephone system. DESIGN: A tool with which to perform large-scale discrete-event simulations was developed. Network models for star and mesh topologies were constructed to analyze the differences in performances and telecommunication costs. The distribution of nodes in the network models approximates the distribution of physicians, hospitals, medical labs, and insurers in the Province of Saskatchewan, Canada. Modeling parameters were based on measurements taken from a prototype telephone network and a survey conducted at two medical clinics. Simulation studies were conducted for both topologies. RESULTS: For either topology, the telecommunication cost of a network in Saskatchewan is projected to be less than $100 (Canadian) per month per node. The estimated telecommunication cost of the star topology is approximately half that of the mesh. Simulations predict that a mean end-to-end message delivery time of two hours or less is achievable at this cost. A doubling of the data volume results in an increase of less than 50% in the mean end-to-end message transfer time. CONCLUSION: The simulation models provided an estimate of network performance and telecommunication cost in a specific Canadian province. At the expected operating point, network performance appeared to be relatively insensitive to increases in data volume. Similar results might be anticipated in other rural states and provinces in North America where a telephone-based network is desired. PMID:7583646
Optimized Hypervisor Scheduler for Parallel Discrete Event Simulations on Virtual Machine Platforms
Yoginath, Srikanth B; Perumalla, Kalyan S
2013-01-01
With the advent of virtual machine (VM)-based platforms for parallel computing, it is now possible to execute parallel discrete event simulations (PDES) over multiple virtual machines, in contrast to executing in native mode directly over hardware as is traditionally done over the past decades. While mature VM-based parallel systems now offer new, compelling benefits such as serviceability, dynamic reconfigurability and overall cost effectiveness, the runtime performance of parallel applications can be significantly affected. In particular, most VM-based platforms are optimized for general workloads, but PDES execution exhibits unique dynamics significantly different from other workloads. Here we first present results from experiments that highlight the gross deterioration of the runtime performance of VM-based PDES simulations when executed using traditional VM schedulers, quantitatively showing the bad scaling properties of the scheduler as the number of VMs is increased. The mismatch is fundamental in nature in the sense that any fairness-based VM scheduler implementation would exhibit this mismatch with PDES runs. We also present a new scheduler optimized specifically for PDES applications, and describe its design and implementation. Experimental results obtained from running PDES benchmarks (PHOLD and vehicular traffic simulations) over VMs show over an order of magnitude improvement in the run time of the PDES-optimized scheduler relative to the regular VM scheduler, with over 20 reduction in run time of simulations using up to 64 VMs. The observations and results are timely in the context of emerging systems such as cloud platforms and VM-based high performance computing installations, highlighting to the community the need for PDES-specific support, and the feasibility of significantly reducing the runtime overhead for scalable PDES on VM platforms.
Unloading behavior of dislocations emitted from a crack
NASA Astrophysics Data System (ADS)
Zhao, Rui-Huan; Li, J. C. M.
1985-12-01
Upon unloading, dislocations emitted from a crack can be retracted partially (stationary crack with lattice friction for dislocation motion) or completely (moving crack or zero friction for dislocation motion). The behavior of the plastic zone, the dislocation distribution, and the dislocation-free zone during the retraction process are studied by computer simulation. A propagating crack always moves forward upon unloading until all the dislocations are retracted. Its speed could be much faster during retraction than during the emission of dislocations. The rate of dislocation retraction or crack motion is slow in the beginning but then suddenly the crack jumps forward to retract all the rest of dislocations. This incubation period before the sudden crack surge seems to depend on the size of the dislocation-free zone.
Simulation of River Bluffs and Slip-Off Slopes With a Discrete Particle-Based Model
NASA Astrophysics Data System (ADS)
Lancaster, S. T.; Zunka, J. P.; Tucker, G. E.
2013-12-01
A discrete particle-based model simulates evolution of two-dimensional valley cross sections similar to those produced by bedrock meandering rivers and thereby suggests that characteristic features such as overhanging cliffs and talus slopes are dependent on specific relationships among process rates. Discrete coordinates on a gridded cross-section define locations of particles of intact bedrock, sediment (loose material with half the bulk density of bedrock), water, or air on that grid, and each particle of rock or sediment has a unique (or zero) concentration of terrestrial cosmogenic nuclides (TCNs). Stochastic processes determine both the possible locations of process actions and the results of those actions. Stochastic discharges generate boundary shear stresses, calculated by an approximation to the ray-isovel model, that determine removal probabilities for candidate particles of bedrock or sediment from the boundary of a self-formed channel. An asymmetric probability distribution governs the selection of candidate particles on the wetted perimeter and drives asymmetric fluvial erosion and transport that can undermine adjacent slopes, so that the channel migrates laterally. Sediment is produced from intact bedrock by weathering and rock fall. The latter acts only on candidate bedrock particles that are undermined and exposed at the surface. Weathering produces two sediment particles from one of bedrock, and thereby inflates the surface, when slope-normal random walks from candidate sites on the surface end at bedrock particles, so that the sediment-bedrock interface is irregular and discontinuous. Diffusive transport moves candidate particles on random walks in random directions along the surface, where transition probabilities depend on local topography. TCNs are produced when the randomly situated and oriented random walks of cosmic rays end at bedrock or sediment, and not water, particles. The model produces asymmetric channels and valley cross sections
Discrete element simulation of charging and mixed layer formation in the ironmaking blast furnace
NASA Astrophysics Data System (ADS)
Mitra, Tamoghna; Saxén, Henrik
2015-11-01
The burden distribution in the ironmaking blast furnace plays an important role for the operation as it affects the gas flow distribution, heat and mass transfer, and chemical reactions in the shaft. This work studies certain aspects of burden distribution by small-scale experiments and numerical simulation by the discrete element method (DEM). Particular attention is focused on the complex layer-formation process and the problems associated with estimating the burden layer distribution by burden profile measurements. The formation of mixed layers is studied, and a computational method for estimating the extent of the mixed layer, as well as its voidage, is proposed and applied on the results of the DEM simulations. In studying a charging program and its resulting burden distribution, the mixed layers of coke and pellets were found to show lower voidage than the individual burden layers. The dynamic evolution of the mixed layer during the charging process is also analyzed. The results of the study can be used to gain deeper insight into the complex charging process of the blast furnace, which is useful in the design of new charging programs and for mathematical models that do not consider the full behavior of the particles in the burden layers.
Discrete Event Simulation Models for CT Examination Queuing in West China Hospital
Luo, Li; Tang, Shijun; Shi, Yingkang; Guo, Huili
2016-01-01
In CT examination, the emergency patients (EPs) have highest priorities in the queuing system and thus the general patients (GPs) have to wait for a long time. This leads to a low degree of satisfaction of the whole patients. The aim of this study is to improve the patients' satisfaction by designing new queuing strategies for CT examination. We divide the EPs into urgent type and emergency type and then design two queuing strategies: one is that the urgent patients (UPs) wedge into the GPs' queue with fixed interval (fixed priority model) and the other is that the patients have dynamic priorities for queuing (dynamic priority model). Based on the data from Radiology Information Database (RID) of West China Hospital (WCH), we develop some discrete event simulation models for CT examination according to the designed strategies. We compare the performance of different strategies on the basis of the simulation results. The strategy that patients have dynamic priorities for queuing makes the waiting time of GPs decrease by 13 minutes and the degree of satisfaction increase by 40.6%. We design a more reasonable CT examination queuing strategy to decrease patients' waiting time and increase their satisfaction degrees. PMID:27547237
Discrete Event Simulation Models for CT Examination Queuing in West China Hospital.
Luo, Li; Liu, Hangjiang; Liao, Huchang; Tang, Shijun; Shi, Yingkang; Guo, Huili
2016-01-01
In CT examination, the emergency patients (EPs) have highest priorities in the queuing system and thus the general patients (GPs) have to wait for a long time. This leads to a low degree of satisfaction of the whole patients. The aim of this study is to improve the patients' satisfaction by designing new queuing strategies for CT examination. We divide the EPs into urgent type and emergency type and then design two queuing strategies: one is that the urgent patients (UPs) wedge into the GPs' queue with fixed interval (fixed priority model) and the other is that the patients have dynamic priorities for queuing (dynamic priority model). Based on the data from Radiology Information Database (RID) of West China Hospital (WCH), we develop some discrete event simulation models for CT examination according to the designed strategies. We compare the performance of different strategies on the basis of the simulation results. The strategy that patients have dynamic priorities for queuing makes the waiting time of GPs decrease by 13 minutes and the degree of satisfaction increase by 40.6%. We design a more reasonable CT examination queuing strategy to decrease patients' waiting time and increase their satisfaction degrees.
Monte Carlo and discrete-ordinate simulations of irradiances in the coupled atmosphere-ocean system.
Gjerstad, Karl Idar; Stamnes, Jakob J; Hamre, Børge; Lotsberg, Jon K; Yan, Banghua; Stamnes, Knut
2003-05-20
We compare Monte Carlo (MC) and discrete-ordinate radiative-transfer (DISORT) simulations of irradiances in a one-dimensional coupled atmosphere-ocean (CAO) system consisting of horizontal plane-parallel layers. The two models have precisely the same physical basis, including coupling between the atmosphere and the ocean, and we use precisely the same atmospheric and oceanic input parameters for both codes. For a plane atmosphere-ocean interface we find agreement between irradiances obtained with the two codes to within 1%, both in the atmosphere and the ocean. Our tests cover case 1 water, scattering by density fluctuations both in the atmosphere and in the ocean, and scattering by particulate matter represented by a one-parameter Henyey-Greenstein (HG) scattering phase function. The CAO-MC code has an advantage over the CAO-DISORT code in that it can handle surface waves on the atmosphere-ocean interface, but the CAO-DISORT code is computationally much faster. Therefore we use CAO-MC simulations to study the influence of ocean surface waves and propose a way to correct the results of the CAO-DISORT code so as to obtain fast and accurate underwater irradiances in the presence of surface waves.
Maxwell, R; Ata, S; Wanless, E J; Moreno-Atanasio, R
2012-09-01
Three dimensional Discrete Element Method (DEM) computer simulations have been carried out to analyse the kinetics of collision of multiple particles against a stationary bubble and the sliding of the particles over the bubble surface. This is the first time that a computational analysis of the sliding time and particle packing arrangements of multiple particles on the surface of a bubble has been carried out. The collision kinetics of monodisperse (33 μm in radius) and polydisperse (12-33 μm in radius) particle systems have been analysed in terms of the time taken by 10%, 50% and 100% of the particles to collide against the bubble. The dependencies of these collision times on the strength of hydrophobic interactions follow relationships close to power laws. However, minimal sensitivity of the collision times to particle size was found when linear and square relationships of the hydrophobic force with particles radius were considered. The sliding time for single particles has corroborated published theoretical expressions. Finally, a good qualitative comparison with experiments has been observed with respect to the particle packing at the bottom of the bubble after sliding demonstrating the usefulness of computer simulations in the studies of particle-bubble systems.
Discrete element simulation of charging and mixed layer formation in the ironmaking blast furnace
NASA Astrophysics Data System (ADS)
Mitra, Tamoghna; Saxén, Henrik
2016-11-01
The burden distribution in the ironmaking blast furnace plays an important role for the operation as it affects the gas flow distribution, heat and mass transfer, and chemical reactions in the shaft. This work studies certain aspects of burden distribution by small-scale experiments and numerical simulation by the discrete element method (DEM). Particular attention is focused on the complex layer-formation process and the problems associated with estimating the burden layer distribution by burden profile measurements. The formation of mixed layers is studied, and a computational method for estimating the extent of the mixed layer, as well as its voidage, is proposed and applied on the results of the DEM simulations. In studying a charging program and its resulting burden distribution, the mixed layers of coke and pellets were found to show lower voidage than the individual burden layers. The dynamic evolution of the mixed layer during the charging process is also analyzed. The results of the study can be used to gain deeper insight into the complex charging process of the blast furnace, which is useful in the design of new charging programs and for mathematical models that do not consider the full behavior of the particles in the burden layers.
StratBAM: A Discrete-Event Simulation Model to Support Strategic Hospital Bed Capacity Decisions.
Devapriya, Priyantha; Strömblad, Christopher T B; Bailey, Matthew D; Frazier, Seth; Bulger, John; Kemberling, Sharon T; Wood, Kenneth E
2015-10-01
The ability to accurately measure and assess current and potential health care system capacities is an issue of local and national significance. Recent joint statements by the Institute of Medicine and the Agency for Healthcare Research and Quality have emphasized the need to apply industrial and systems engineering principles to improving health care quality and patient safety outcomes. To address this need, a decision support tool was developed for planning and budgeting of current and future bed capacity, and evaluating potential process improvement efforts. The Strategic Bed Analysis Model (StratBAM) is a discrete-event simulation model created after a thorough analysis of patient flow and data from Geisinger Health System's (GHS) electronic health records. Key inputs include: timing, quantity and category of patient arrivals and discharges; unit-level length of care; patient paths; and projected patient volume and length of stay. Key outputs include: admission wait time by arrival source and receiving unit, and occupancy rates. Electronic health records were used to estimate parameters for probability distributions and to build empirical distributions for unit-level length of care and for patient paths. Validation of the simulation model against GHS operational data confirmed its ability to model real-world data consistently and accurately. StratBAM was successfully used to evaluate the system impact of forecasted patient volumes and length of stay in terms of patient wait times, occupancy rates, and cost. The model is generalizable and can be appropriately scaled for larger and smaller health care settings. PMID:26310949
Discrete Event Simulation Models for CT Examination Queuing in West China Hospital.
Luo, Li; Liu, Hangjiang; Liao, Huchang; Tang, Shijun; Shi, Yingkang; Guo, Huili
2016-01-01
In CT examination, the emergency patients (EPs) have highest priorities in the queuing system and thus the general patients (GPs) have to wait for a long time. This leads to a low degree of satisfaction of the whole patients. The aim of this study is to improve the patients' satisfaction by designing new queuing strategies for CT examination. We divide the EPs into urgent type and emergency type and then design two queuing strategies: one is that the urgent patients (UPs) wedge into the GPs' queue with fixed interval (fixed priority model) and the other is that the patients have dynamic priorities for queuing (dynamic priority model). Based on the data from Radiology Information Database (RID) of West China Hospital (WCH), we develop some discrete event simulation models for CT examination according to the designed strategies. We compare the performance of different strategies on the basis of the simulation results. The strategy that patients have dynamic priorities for queuing makes the waiting time of GPs decrease by 13 minutes and the degree of satisfaction increase by 40.6%. We design a more reasonable CT examination queuing strategy to decrease patients' waiting time and increase their satisfaction degrees. PMID:27547237
StratBAM: A Discrete-Event Simulation Model to Support Strategic Hospital Bed Capacity Decisions.
Devapriya, Priyantha; Strömblad, Christopher T B; Bailey, Matthew D; Frazier, Seth; Bulger, John; Kemberling, Sharon T; Wood, Kenneth E
2015-10-01
The ability to accurately measure and assess current and potential health care system capacities is an issue of local and national significance. Recent joint statements by the Institute of Medicine and the Agency for Healthcare Research and Quality have emphasized the need to apply industrial and systems engineering principles to improving health care quality and patient safety outcomes. To address this need, a decision support tool was developed for planning and budgeting of current and future bed capacity, and evaluating potential process improvement efforts. The Strategic Bed Analysis Model (StratBAM) is a discrete-event simulation model created after a thorough analysis of patient flow and data from Geisinger Health System's (GHS) electronic health records. Key inputs include: timing, quantity and category of patient arrivals and discharges; unit-level length of care; patient paths; and projected patient volume and length of stay. Key outputs include: admission wait time by arrival source and receiving unit, and occupancy rates. Electronic health records were used to estimate parameters for probability distributions and to build empirical distributions for unit-level length of care and for patient paths. Validation of the simulation model against GHS operational data confirmed its ability to model real-world data consistently and accurately. StratBAM was successfully used to evaluate the system impact of forecasted patient volumes and length of stay in terms of patient wait times, occupancy rates, and cost. The model is generalizable and can be appropriately scaled for larger and smaller health care settings.
A non-discrete method for computation of residence time in fluid mechanics simulations.
Esmaily-Moghadam, Mahdi; Hsia, Tain-Yen; Marsden, Alison L
2013-11-01
Cardiovascular simulations provide a promising means to predict risk of thrombosis in grafts, devices, and surgical anatomies in adult and pediatric patients. Although the pathways for platelet activation and clot formation are not yet fully understood, recent findings suggest that thrombosis risk is increased in regions of flow recirculation and high residence time (RT). Current approaches for calculating RT are typically based on releasing a finite number of Lagrangian particles into the flow field and calculating RT by tracking their positions. However, special care must be taken to achieve temporal and spatial convergence, often requiring repeated simulations. In this work, we introduce a non-discrete method in which RT is calculated in an Eulerian framework using the advection-diffusion equation. We first present the formulation for calculating residence time in a given region of interest using two alternate definitions. The physical significance and sensitivity of the two measures of RT are discussed and their mathematical relation is established. An extension to a point-wise value is also presented. The methods presented here are then applied in a 2D cavity and two representative clinical scenarios, involving shunt placement for single ventricle heart defects and Kawasaki disease. In the second case study, we explored the relationship between RT and wall shear stress, a parameter of particular importance in cardiovascular disease.
A discrete element based simulation framework to investigate particulate spray deposition processes
Mukherjee, Debanjan Zohdi, Tarek I.
2015-06-01
This work presents a computer simulation framework based on discrete element method to analyze manufacturing processes that comprise a loosely flowing stream of particles in a carrier fluid being deposited on a target surface. The individual particulate dynamics under the combined action of particle collisions, fluid–particle interactions, particle–surface contact and adhesive interactions is simulated, and aggregated to obtain global system behavior. A model for deposition which incorporates the effect of surface energy, impact velocity and particle size, is developed. The fluid–particle interaction is modeled using appropriate spray nozzle gas velocity distributions and a one-way coupling between the phases. It is found that the particle response times and the release velocity distribution of particles have a combined effect on inter-particle collisions during the flow along the spray. It is also found that resolution of the particulate collisions close to the target surface plays an important role in characterizing the trends in the deposit pattern. Analysis of the deposit pattern using metrics defined from the particle distribution on the target surface is provided to characterize the deposition efficiency, deposit size, and scatter due to collisions.
A non-discrete method for computation of residence time in fluid mechanics simulations
NASA Astrophysics Data System (ADS)
Esmaily-Moghadam, Mahdi; Hsia, Tain-Yen; Marsden, Alison L.
2013-11-01
Cardiovascular simulations provide a promising means to predict risk of thrombosis in grafts, devices, and surgical anatomies in adult and pediatric patients. Although the pathways for platelet activation and clot formation are not yet fully understood, recent findings suggest that thrombosis risk is increased in regions of flow recirculation and high residence time (RT). Current approaches for calculating RT are typically based on releasing a finite number of Lagrangian particles into the flow field and calculating RT by tracking their positions. However, special care must be taken to achieve temporal and spatial convergence, often requiring repeated simulations. In this work, we introduce a non-discrete method in which RT is calculated in an Eulerian framework using the advection-diffusion equation. We first present the formulation for calculating residence time in a given region of interest using two alternate definitions. The physical significance and sensitivity of the two measures of RT are discussed and their mathematical relation is established. An extension to a point-wise value is also presented. The methods presented here are then applied in a 2D cavity and two representative clinical scenarios, involving shunt placement for single ventricle heart defects and Kawasaki disease. In the second case study, we explored the relationship between RT and wall shear stress, a parameter of particular importance in cardiovascular disease.
Influence of mobile shale on thrust faults: Insights from discrete element simulations
NASA Astrophysics Data System (ADS)
Dean, S. L.; Morgan, J. K.
2013-12-01
We use two-dimensional discrete element method (DEM) simulations to study the effects of a two-layer mechanical stratigraphy on a gravitationally collapsing passive margin. The system consists of an upslope sedimentary wedge, overlying an extensional zone that is linked at depth with a downslope fold and thrust belt. The behavior of the system is dependent on the material properties and thickness of the competent units. The models are initially composed of a mobile shale unit overlain by a pre-delta unit. In DEM materials, the bulk rheology of the granular material is a product of the particle interactions, depending on a range of parameters, including friction and elastic moduli. Natural mobile shales underlying deltas are presumed to be viscous, and are therefore represented in DEM as very weak non-cohesive particles. The unbonded particles respond to loading by moving to areas of lower stress, i.e. out from beneath a growing sediment wedge. The bulk motion of the particles therefore flows away from the upslope extensional zone. Apparent viscosity is introduced in DEM materials due to time dependent numerical parameters such as viscous damping of particle motions. We characterized this apparent viscosity of this mobile shale unit with a series of shear box tests, with varying shear strain rates. The mobile shale particles have a viscosity of about 108 Pa*s, which is low for mobile shale. The low viscosity of our numerical materials can be compensated for by scaling time in our models, because the simulations are driven by sedimentary loading. By increasing the sedimentation rate by many orders of magnitude, we can approximate the natural values of shear stress in our simulations. Results are compared with the Niger Delta type locale for shale tectonics. The simulations succeed in creating an overall linked extensional-contractional system, as well as creating individual structures such as popups and intersecting forethrusts and backthrusts. In addition, toe
Can discrete event simulation be of use in modelling major depression?
Le Lay, Agathe; Despiegel, Nicolas; François, Clément; Duru, Gérard
2006-01-01
Background Depression is among the major contributors to worldwide disease burden and adequate modelling requires a framework designed to depict real world disease progression as well as its economic implications as closely as possible. Objectives In light of the specific characteristics associated with depression (multiple episodes at varying intervals, impact of disease history on course of illness, sociodemographic factors), our aim was to clarify to what extent "Discrete Event Simulation" (DES) models provide methodological benefits in depicting disease evolution. Methods We conducted a comprehensive review of published Markov models in depression and identified potential limits to their methodology. A model based on DES principles was developed to investigate the benefits and drawbacks of this simulation method compared with Markov modelling techniques. Results The major drawback to Markov models is that they may not be suitable to tracking patients' disease history properly, unless the analyst defines multiple health states, which may lead to intractable situations. They are also too rigid to take into consideration multiple patient-specific sociodemographic characteristics in a single model. To do so would also require defining multiple health states which would render the analysis entirely too complex. We show that DES resolve these weaknesses and that its flexibility allow patients with differing attributes to move from one event to another in sequential order while simultaneously taking into account important risk factors such as age, gender, disease history and patients attitude towards treatment, together with any disease-related events (adverse events, suicide attempt etc.). Conclusion DES modelling appears to be an accurate, flexible and comprehensive means of depicting disease progression compared with conventional simulation methodologies. Its use in analysing recurrent and chronic diseases appears particularly useful compared with Markov processes
Fish Passage though Hydropower Turbines: Simulating Blade Strike using the Discrete Element Method
Richmond, Marshall C.; Romero Gomez, Pedro DJ
2014-12-08
mong the hazardous hydraulic conditions affecting anadromous and resident fish during their passage though turbine flows, two are believed to cause considerable injury and mortality: collision on moving blades and decompression. Several methods are currently available to evaluate these stressors in installed turbines, i.e. using live fish or autonomous sensor devices, and in reduced-scale physical models, i.e. registering collisions from plastic beads. However, a priori estimates with computational modeling approaches applied early in the process of turbine design can facilitate the development of fish-friendly turbines. In the present study, we evaluated the frequency of blade strike and nadir pressure environment by modeling potential fish trajectories with the Discrete Element Method (DEM) applied to fish-like composite particles. In the DEM approach, particles are subjected to realistic hydraulic conditions simulated with computational fluid dynamics (CFD), and particle-structure interactions—representing fish collisions with turbine blades—are explicitly recorded and accounted for in the calculation of particle trajectories. We conducted transient CFD simulations by setting the runner in motion and allowing for better turbulence resolution, a modeling improvement over the conventional practice of simulating the system in steady state which was also done here. While both schemes yielded comparable bulk hydraulic performance, transient conditions exhibited a visual improvement in describing flow variability. We released streamtraces (steady flow solution) and DEM particles (transient solution) at the same location from where sensor fish (SF) have been released in field studies of the modeled turbine unit. The streamtrace-based results showed a better agreement with SF data than the DEM-based nadir pressures did because the former accounted for the turbulent dispersion at the intake but the latter did not. However, the DEM-based strike frequency is more
Synthesis, Study, and Discrete Dipole Approximation Simulation of Ag-Au Bimetallic Nanostructures
NASA Astrophysics Data System (ADS)
Hu, Yang; Zhang, An-Qi; Li, Hui-Jun; Qian, Dong-Jin; Chen, Meng
2016-04-01
Water-soluble Ag-Au bimetallic nanostructures were prepared via co-reduction and seed-mediated growth routes employing poly-(4-styrenesulfonic acid-co-maleic acid) (PSSMA) as both a reductant and a stabilizer. Ag-Au alloy nanoparticles were obtained by the co-reduction of AgNO3 and HAuCl4, while Ag-Au core-shell nanostructures were prepared through seed-mediated growth using PSSMA-Au nanoparticle seeds in a heated AgNO3 solution. The optical properties of the Ag-Au alloy and core-shell nanostructures were studied, and the growth mechanism of the bimetallic nanoparticles was investigated. Plasmon resonance bands in the range 422 to 517 nm were observed for Ag-Au alloy nanoparticles, while two plasmon resonances were found in the Ag-Au core-shell nanostructures. Furthermore, discrete dipole approximation theoretical simulation was used to assess the optical property differences between the Ag-Au alloy and core-shell nanostructures. Composition and morphology studies confirmed that the synthesized materials were Ag-Au bimetallic nanostructures.
Anomalous transport in discrete arcs and simulation of double layers in a model auroral circuit
NASA Technical Reports Server (NTRS)
Smith, Robert A.
1987-01-01
The evolution and long-time stability of a double layer (DL) in a discrete auroral arc requires that the parallel current in the arc, which may be considered uniform at the source, be diverted within the arc to charge the flanks of the U-shaped double layer potential structure. A simple model is presented in which this current redistribution is effected by anomalous transport based on electrostatic lower hybrid waves driven by the flank structure itself. This process provides the limiting constraint on the double layer potential. The flank charging may be represented as that of a nonlinear transmission line. A simplified model circuit, in which the transmission line is represented by a nonlinear impedance in parallel with a variable resistor, is incorporated in a one-dimensional simulation model to give the current density at the DL boundaries. Results are presented for the scaling of the DL potential as a function of the width of the arc and the saturation efficiency of the lower hybrid instability mechanism.
Anomalous transport in discrete arcs and simulation of double layers in a model auroral circuit
NASA Technical Reports Server (NTRS)
Smith, Robert A.
1987-01-01
The evolution and long-time stability of a double layer in a discrete auroral arc requires that the parallel current in the arc, which may be considered uniform at the source, be diverted within the arc to charge the flanks of the U-shaped double-layer potential structure. A simple model is presented in which this current re-distribution is effected by anomalous transport based on electrostatic lower hybrid waves driven by the flank structure itself. This process provides the limiting constraint on the double-layer potential. The flank charging may be represented as that of a nonlinear transmission. A simplified model circuit, in which the transmission line is represented by a nonlinear impedance in parallel with a variable resistor, is incorporated in a 1-d simulation model to give the current density at the DL boundaries. Results are presented for the scaling of the DL potential as a function of the width of the arc and the saturation efficiency of the lower hybrid instability mechanism.
Dorn, Martin; Hekmat, Dariusch
2016-03-01
Preparative packed-bed chromatography using polymer-based, compressible, porous resins is a powerful method for purification of macromolecular bioproducts. During operation, a complex, hysteretic, thus, history-dependent packed bed behavior is often observed but theoretical understanding of the causes is limited. Therefore, a rigorous modeling approach of the chromatography column on the particle scale has been made which takes into account interparticle micromechanics and fluid-particle interactions for the first time. A three-dimensional deterministic model was created by applying Computational Fluid Dynamics (CFD) coupled with the Discrete Element Method (DEM). The column packing behavior during either flow or mechanical compression was investigated in-silico and in laboratory experiments. A pronounced axial compression-relaxation profile was identified that differed for both compression strategies. Void spaces were clearly visible in the packed bed after compression. It was assumed that the observed bed inhomogeneity was because of a force-chain network at the particle scale. The simulation satisfactorily reproduced the measured behavior regarding packing compression as well as pressure-flow dependency. Furthermore, the particle Young's modulus and particle-wall friction as well as interparticle friction were identified as crucial parameters affecting packing dynamics. It was concluded that compaction of the chromatographic bed is rather because of particle rearrangement than particle deformation. © 2015 American Institute of Chemical Engineers Biotechnol. Prog., 32:363-371, 2016.
NASA Astrophysics Data System (ADS)
Jia, Hao; Chen, Bin; Li, Dong; Zhang, Yong
2015-02-01
To adapt the complex tissue structure, laser propagation in a two-layered skin model is simulated to compare voxel-based Monte Carlo (VMC) and tetrahedron-based MC (TMC) methods with a geometry-based MC (GMC) method. In GMC, the interface is mathematically defined without any discretization. GMC is the most accurate but is not applicable to complicated domains. The implementation of VMC is simple because of its structured voxels. However, unavoidable errors are expected because of the zigzag polygonal interface. Compared with GMC and VMC, TMC provides a balance between accuracy and flexibility by the tetrahedron cells. In the present TMC, the body-fitted tetrahedra are generated in different tissues. No interface tetrahedral cells exist, thereby avoiding the photon reflection error in the interface cells in VMC. By introducing a distance threshold, the error caused by confused optical parameters between neighboring cells when photons are incident along the cell boundary can be avoided. The results show that the energy deposition error by TMC in the interfacial region is one-tenth to one-fourth of that by VMC, yielding more accurate computations of photon reflection, refraction, and energy deposition. The results of multilayered and n-shaped vessels indicate that a laser with a 1064-nm wavelength should be introduced to clean deep-buried vessels.
Synthesis, Study, and Discrete Dipole Approximation Simulation of Ag-Au Bimetallic Nanostructures.
Hu, Yang; Zhang, An-Qi; Li, Hui-Jun; Qian, Dong-Jin; Chen, Meng
2016-12-01
Water-soluble Ag-Au bimetallic nanostructures were prepared via co-reduction and seed-mediated growth routes employing poly-(4-styrenesulfonic acid-co-maleic acid) (PSSMA) as both a reductant and a stabilizer. Ag-Au alloy nanoparticles were obtained by the co-reduction of AgNO3 and HAuCl4, while Ag-Au core-shell nanostructures were prepared through seed-mediated growth using PSSMA-Au nanoparticle seeds in a heated AgNO3 solution. The optical properties of the Ag-Au alloy and core-shell nanostructures were studied, and the growth mechanism of the bimetallic nanoparticles was investigated. Plasmon resonance bands in the range 422 to 517 nm were observed for Ag-Au alloy nanoparticles, while two plasmon resonances were found in the Ag-Au core-shell nanostructures. Furthermore, discrete dipole approximation theoretical simulation was used to assess the optical property differences between the Ag-Au alloy and core-shell nanostructures. Composition and morphology studies confirmed that the synthesized materials were Ag-Au bimetallic nanostructures. PMID:27094823
Sub-discretized surface model with application to contact mechanics in multi-body simulation
Johnson, S; Williams, J
2008-02-28
The mechanics of contact between rough and imperfectly spherical adhesive powder grains are often complicated by a variety of factors, including several which vary over sub-grain length scales. These include several traction factors that vary spatially over the surface of the individual grains, including high energy electron and acceptor sites (electrostatic), hydrophobic and hydrophilic sites (electrostatic and capillary), surface energy (general adhesion), geometry (van der Waals and mechanical), and elasto-plastic deformation (mechanical). For mechanical deformation and reaction, coupled motions, such as twisting with bending and sliding, as well as surface roughness add an asymmetry to the contact force which invalidates assumptions for popular models of contact, such as the Hertzian and its derivatives, for the non-adhesive case, and the JKR and DMT models for adhesive contacts. Though several contact laws have been offered to ameliorate these drawbacks, they are often constrained to particular loading paths (most often normal loading) and are relatively complicated for computational implementation. This paper offers a simple and general computational method for augmenting contact law predictions in multi-body simulations through characterization of the contact surfaces using a hierarchically-defined surface sub-discretization. For the case of adhesive contact between powder grains in low stress regimes, this technique can allow a variety of existing contact laws to be resolved across scales, allowing for moments and torques about the contact area as well as normal and tangential tractions to be resolved. This is especially useful for multi-body simulation applications where the modeler desires statistical distributions and calibration for parameters in contact laws commonly used for resolving near-surface contact mechanics. The approach is verified against analytical results for the case of rough, elastic spheres.
Using Discrete Event Computer Simulation to Improve Patient Flow in a Ghanaian Acute Care Hospital
Best, Allyson M.; Dixon, Cinnamon A.; Kelton, W. David; Lindsell, Christopher J.
2014-01-01
Objectives Crowding and limited resources have increased the strain on acute care facilities and emergency departments (EDs) worldwide. These problems are particularly prevalent in developing countries. Discrete event simulation (DES) is a computer-based tool that can be used to estimate how changes to complex healthcare delivery systems, such as EDs, will affect operational performance. Using this modality, our objective was to identify operational interventions that could potentially improve patient throughput of one acute care setting in a developing country. Methods We developed a simulation model of acute care at a district level hospital in Ghana to test the effects of resource-neutral (e.g. modified staff start times and roles) and resource-additional (e.g. increased staff) operational interventions on patient throughput. Previously captured, de-identified time-and-motion data from 487 acute care patients were used to develop and test the model. The primary outcome was the modeled effect of interventions on patient length of stay (LOS). Results The base-case (no change) scenario had a mean LOS of 292 minutes (95% CI 291, 293). In isolation, neither adding staffing, changing staff roles, nor varying shift times affected overall patient LOS. Specifically, adding two registration workers, history takers, and physicians resulted in a 23.8 (95% CI 22.3, 25.3) minute LOS decrease. However, when shift start-times were coordinated with patient arrival patterns, potential mean LOS was decreased by 96 minutes (95% CI 94, 98); and with the simultaneous combination of staff roles (Registration and History-taking) there was an overall mean LOS reduction of 152 minutes (95% CI 150, 154). Conclusions Resource-neutral interventions identified through DES modeling have the potential to improve acute care throughput in this Ghanaian municipal hospital. DES offers another approach to identifying potentially effective interventions to improve patient flow in emergency and acute
Hayakawa, Carole K.; Spanier, Jerome; Venugopalan, Vasan
2014-01-01
We examine the relative error of Monte Carlo simulations of radiative transport that employ two commonly used estimators that account for absorption differently, either discretely, at interaction points, or continuously, between interaction points. We provide a rigorous derivation of these discrete and continuous absorption weighting estimators within a stochastic model that we show to be equivalent to an analytic model, based on the radiative transport equation (RTE). We establish that both absorption weighting estimators are unbiased and, therefore, converge to the solution of the RTE. An analysis of spatially resolved reflectance predictions provided by these two estimators reveals no advantage to either in cases of highly scattering and highly anisotropic media. However, for moderate to highly absorbing media or isotropically scattering media, the discrete estimator provides smaller errors at proximal source locations while the continuous estimator provides smaller errors at distal locations. The origin of these differing variance characteristics can be understood through examination of the distribution of exiting photon weights. PMID:24562029
NASA Astrophysics Data System (ADS)
Kulchitsky, A. V.; Johnson, J.; Duvoy, P.; Wilkinson, A.; Creager, C. M.
2012-12-01
For in situ resource utilization on the Moon, asteroids, Mars, or other space body it is necessary to be able to simulate the interaction of mobile platforms and excavation machines with the regolith for engineering design, planning, and operations. For accurate simulations, tools designed to measure regolith properties will need to be deployed and interpreted. Two such tools are the penetrometer, used to measure a soil strength index as a function of depth, and the bevameter, used to characterize regolith surface properties of strength, friction and sinkage. The penetrometer interrogates regolith properties from the surface to a depth limited only by the capabilities of the instrument to penetrate the regolith while a bevameter interrogates only the upper few centimeters needed to describe a mobility platform's traction and sinkage. Interpretation of penetrometer and bevameter data can be difficult, especially on low gravity objects. We use the discrete element method (DEM) model to simulate the large regolith deformations and failures associated with the tests to determine regolith properties. The DEM simulates granular material behavior using large aggregates of distinct particles. Realistic physics of particle-particle interaction introduces many granular specific phenomena such as interlocking and force chain formation that cannot be represented using continuum methods. In this work, experiments using a cone penetrometer test (CPT) and bevameter on lunar simulants JSC-1A and GRC-1 were performed at NASA Glenn Research Center. These tests were used to validate the physics in the COUPi DEM model. COUPi is a general physical DEM code being developed to model machine/regolith interactions as part of a NASA Lunar Science Institute sponsored project on excavation and mobility modeling. The experimental results were used in this work to build an accurate model to simulate the lunar regolith. The CPT consists of driving an instrumented cone with opening angle of 60
Discretization effects and the scalar meson correlator in mixed-action lattice simulations
Aubin, C.; Laiho, Jack; Van de Water, Ruth S.
2008-06-01
We study discretization effects in a mixed-action lattice theory with domain-wall valence quarks and Asqtad-improved staggered sea quarks. At the level of the chiral effective Lagrangian, discretization effects in the mixed-action theory give rise to two new parameters as compared to the lowest order Lagrangian for rooted-staggered fermions - the residual quark mass m{sub res} and the mixed valence-sea meson mass splitting {delta}{sub mix}. We find that m{sub res}, which parametrizes explicit chiral symmetry breaking in the mixed-action theory, is approximately one-quarter the size of our lightest valence quark mass on our coarser lattice spacing and of comparable size to that of simulations by the RBC and UKQCD Collaborations. We also find that the size of {delta}{sub mix} is comparable to the size of the smallest of the staggered meson taste splittings measured by the MILC Collaboration. Because lattice artifacts are different in the valence and sea sectors of the mixed-action theory, they give rise to unitarity-violating effects that disappear in the continuum limit, some of which should be described by mixed-action chiral perturbation theory (MA{chi}PT). Such effects are expected to be mild for many quantities of interest but are expected to be significant in the case of the isovector scalar (a{sub 0}) correlator. Specifically, once the parameters m{sub res}, {delta}{sub mix}, and two others that can be determined from the light pseudoscalar meson spectrum are known, the two-particle intermediate state 'bubble' contribution to the scalar correlator is completely predicted within MA{chi}PT. We find that the behavior of the scalar meson correlator is quantitatively consistent with the MA{chi}PT prediction; this supports the claim that MA{chi}PT describes the dominant unitarity-violating effects in the mixed-action theory and can therefore be used to remove lattice artifacts and recover physical quantities.
Glide dislocation nucleation from dislocation nodes at semi-coherent {111} Cu–Ni interfaces
Shao, Shuai; Wang, Jian; Beyerlein, Irene J.; Misra, Amit
2015-07-23
Using atomistic simulations and dislocation theory on a model system of semi-coherent {1 1 1} interfaces, we show that misfit dislocation nodes adopt multiple atomic arrangements corresponding to the creation and redistribution of excess volume at the nodes. We identified four distinctive node structures: volume-smeared nodes with (i) spiral or (ii) straight dislocation patterns, and volume-condensed nodes with (iii) triangular or (iv) hexagonal dislocation patterns. Volume-smeared nodes contain interfacial dislocations lying in the Cu–Ni interface but volume-condensed nodes contain two sets of interfacial dislocations in the two adjacent interfaces and jogs across the atomic layer between the two adjacent interfaces. Finally, under biaxial tension/compression applied parallel to the interface, we show that the nucleation of lattice dislocations is preferred at the nodes and is correlated with the reduction of excess volume at the nodes.
Glide dislocation nucleation from dislocation nodes at semi-coherent {111} Cu–Ni interfaces
Shao, Shuai; Wang, Jian; Beyerlein, Irene J.; Misra, Amit
2015-07-23
Using atomistic simulations and dislocation theory on a model system of semi-coherent {1 1 1} interfaces, we show that misfit dislocation nodes adopt multiple atomic arrangements corresponding to the creation and redistribution of excess volume at the nodes. We identified four distinctive node structures: volume-smeared nodes with (i) spiral or (ii) straight dislocation patterns, and volume-condensed nodes with (iii) triangular or (iv) hexagonal dislocation patterns. Volume-smeared nodes contain interfacial dislocations lying in the Cu–Ni interface but volume-condensed nodes contain two sets of interfacial dislocations in the two adjacent interfaces and jogs across the atomic layer between the two adjacent interfaces.more » Finally, under biaxial tension/compression applied parallel to the interface, we show that the nucleation of lattice dislocations is preferred at the nodes and is correlated with the reduction of excess volume at the nodes.« less
Yang, L M; Shu, C; Wang, Y
2016-03-01
In this work, a discrete gas-kinetic scheme (DGKS) is presented for simulation of two-dimensional viscous incompressible and compressible flows. This scheme is developed from the circular function-based GKS, which was recently proposed by Shu and his co-workers [L. M. Yang, C. Shu, and J. Wu, J. Comput. Phys. 274, 611 (2014)]. For the circular function-based GKS, the integrals for conservation forms of moments in the infinity domain for the Maxwellian function-based GKS are simplified to those integrals along the circle. As a result, the explicit formulations of conservative variables and fluxes are derived. However, these explicit formulations of circular function-based GKS for viscous flows are still complicated, which may not be easy for the application by new users. By using certain discrete points to represent the circle in the phase velocity space, the complicated formulations can be replaced by a simple solution process. The basic requirement is that the conservation forms of moments for the circular function-based GKS can be accurately satisfied by weighted summation of distribution functions at discrete points. In this work, it is shown that integral quadrature by four discrete points on the circle, which forms the D2Q4 discrete velocity model, can exactly match the integrals. Numerical results showed that the present scheme can provide accurate numerical results for incompressible and compressible viscous flows with roughly the same computational cost as that needed by the Roe scheme. PMID:27078488
Fracture mechanics of propagating 3-D fatigue cracks with parametric dislocations
NASA Astrophysics Data System (ADS)
Takahashi, Akiyuki; Ghoniem, Nasr M.
2013-07-01
Propagation of 3-D fatigue cracks is analyzed using a discrete dislocation representation of the crack opening displacement. Three dimensional cracks are represented with Volterra dislocation loops in equilibrium with the applied external load. The stress intensity factor (SIF) is calculated using the Peach-Koehler (PK) force acting on the crack tip dislocation loop. Loading mode decomposition of the SIF is achieved by selection of Burgers vector components to correspond to each fracture mode in the PK force calculations. The interaction between 3-D cracks and free surfaces is taken into account through application of the superposition principle. A boundary integral solution of an elasticity problem in a finite domain is superposed onto the elastic field solution of the discrete dislocation method in an infinite medium. The numerical accuracy of the SIF is ascertained by comparison with known analytical solution of a 3-D crack problem in pure mode I, and for mixed-mode loading. Finally, fatigue crack growth simulations are performed with the Paris law, showing that 3-D cracks do not propagate in a self-similar shape, but they re-configure as a result of their interaction with external boundaries. A specific numerical example of fatigue crack growth is presented to demonstrate the utility of the developed method for studies of 3-D crack growth during fatigue.
Initial dislocation structure and dynamic dislocation multiplication in Mo single crystals
Hsiung, L M; Lassila, D H
2000-03-22
Initial dislocation structure in annealed high-purity Mo single crystals and deformation substructure in a crystal subjected to 1% compression have been examined and studied in order to investigate dislocation multiplication mechanisms in the early stages of plastic deformation. The initial dislocation density is in a range of 10{sup 6} {approx} 10{sup 7} cm{sup -2}, and the dislocation structure is found to contain many grown-in superjogs along dislocation lines. The dislocation density increases to a range of 10{sup 8} {approx} 10{sup 9} cm{sup -2}, and the average jog height is also found to increase after compressing for a total strain of 1%. It is proposed that the preexisting jogged screw dislocations can act as (multiple) dislocation multiplication sources when deformed under quasi-static conditions. Both the jog height and length of link segment (between jogs) can increase by stress-induced jog coalescence, which takes place via the lateral migration (drift) of superjogs driven by unbalanced line-tension partials acting on link segments of unequal lengths. Applied shear stress begins to push each link segment to precede dislocation multiplication when link length and jog height are greater than critical lengths. This dynamic dislocation multiplication source is subsequently verified by direct simulations of dislocation dynamics under stress to be crucial in the early stages of plastic deformation in Mo single crystals.
NASA Astrophysics Data System (ADS)
Lessmann, Johann-Sebastian; Schoeppner, Volker
2016-03-01
The goal of this contribution is to describe a method of simulating solids-conveying processes in single screw extruders which include a defined back pressure leading to a resulting pressure buildup in the screw channel. To do so, use is made of the Discrete Element Method. Material parameters are presented, as well as details concerning the contact model used and the simulation tool EDEM. Additionally, a test setup is presented which has been used to validate the solids-conveying simulations. Results are shown for both simulations and experimental tests. Comparing the results from simulations and measurements shows acceptable conformity. Such simulations and experimental tests are crucial in order to better understand the buildup of pressure in high-speed single-screw extruders.
NASA Astrophysics Data System (ADS)
Qi, Chenkun; Zhao, Xianchao; Gao, Feng; Ren, Anye; Hu, Yan
2016-11-01
The hardware-in-the-loop (HIL) contact simulation for flying objects in space is challenging due to the divergence caused by the time delay. In this study, a divergence compensation approach is proposed for the stiffness-varying discrete contact. The dynamic response delay of the motion simulator and the force measurement delay are considered. For the force measurement delay, a phase lead based force compensation approach is used. For the dynamic response delay of the motion simulator, a response error based force compensation approach is used, where the compensation force is obtained from the real-time identified contact stiffness and real-time measured position response error. The dynamic response model of the motion simulator is not required. The simulations and experiments show that the simulation divergence can be compensated effectively and satisfactorily by using the proposed approach.
Sharda, Praveen; DuFosse, Julian
2008-07-01
Subtalar dislocations are rare in routine orthopedic practice. While many of these dislocations are a result of high-energy injuries such as fall from a height or traffic accidents, it is not uncommon for patients to present after slipping down a few stairs. Two types of dislocation have been described, medial and lateral. The type of dislocation is described according to the position of the foot. In lateral subtalar dislocation the head of talus is found medially and the calcaneus is dislocated laterally. The navicular may lie dorsolateral to the talus. The reverse is true of lateral dislocation. Medial dislocation has been referred to as "basketball foot" due to its preponderance in basketball players.4 The deciding factor is the inverted or everted position of the foot when the force is dissipated through the weak talonavicular and talocalcaneal ligaments. This article presents a case of an adult with lateral subtalar dislocation following a fall.
Reexamination of Lunar Exospheric Dust Estimates Using Discrete Dipole Scattering Simulations
NASA Astrophysics Data System (ADS)
Stubbs, T. J.; Glenar, D. A.; Richard, D. T.; Feldman, P. D.; Retherford, K. D.
2014-12-01
Analysis of Apollo regolith samples showed that lunar dust grains consist of a diverse set of shapes. Consequently, the optical scattering properties of these grains will differ from those predicted using the Mie approximation, which strictly applies only for spheres. Because it is analytically convenient and without shape ambiguity, Mie theory has been used routinely to estimate the concentration of dust or it's upper limits in the lunar exosphere from brightness measurements acquired during orbital dust searches. Utilizing the Discrete Dipole Approximation (DDA), we have computed a more realistic set of scattering parameters for a collection of sub-micron grain shapes that represents the ultra-fine fraction of lunar soil. Included in this suite are spheroids (oblate and prolate) and irregular geometries resembling isolated grains observed in Apollo samples. A subset of these models includes the addition of nanophase iron, in order to examine the influence of space weathering. Wavelength coverage of the DDA scattering computations extends from far-UV to near-IR. This range is diagnostic of grain size and shape, since scattering efficiency depends on both of these parameters. This collection of grain scattering models is used, together with an observing simulation code, to reexamine some prior estimates of exospheric dust concentration derived from Apollo-era limb brightness measurements (e.g., Apollo 15 coronal photography), as well as the subsequent Clementine star tracker search and a search for lunar horizon glow by LRO Lyman Alpha Mapping Project (LAMP). We compare our revised estimates of exospheric dust abundance with the results of these previous dust searches.
Discrete particle simulations and experiments on the collapse of wet granular columns
NASA Astrophysics Data System (ADS)
Gabrieli, Fabio; Artoni, Riccardo; Santomaso, Andrea; Cola, Simonetta
2013-10-01
Small quantities of liquid in a granular material control the flow dynamics as well as the triggering and jamming phases. In order to study this problem, some experimental collapse tests conducted in a rectangular box were reproduced with a 1:1 scale numerical model using the Discrete Element Method. In simulations the effect of the capillary bridges has been investigated implementing a mid-range attractive force between particles based on the minimum energy approach. Also a bonding-debonding mechanism was incorporated in the algorithm and the volume of each sessile drop on the particle surface was considered during its motion. The influence of some variables was investigated with respect to the final slope profiles and the runout lengths: the initial liquid content, the particle size, the solid density, the liquid surface tension, and the liquid-solid contact angle. Also the crucial effect of the confinement walls on the collapse phenomenon was investigated: wet particles adhere to the lateral walls providing a higher flow resistance in comparison to the same material in dry conditions. It was observed that particles with largest path-lengths are localized near the movable wall at a middle-height of the initial column sample. Other particles at the surface moves in a rigid way especially if they were wet and with a low solid density. The "fidelity" of each particle with respect to the nearest neighbours was evaluated allowing to recognize the emergence of clusters of particles and rigid parts, to extract the failure surface and to localize where debonding mechanisms concentrate in the wet case.
Stable grid refinement and singular source discretization for seismic wave simulations
Petersson, N A; Sjogreen, B
2009-10-30
An energy conserving discretization of the elastic wave equation in second order formulation is developed for a composite grid, consisting of a set of structured rectangular component grids with hanging nodes on the grid refinement interface. Previously developed summation-by-parts properties are generalized to devise a stable second order accurate coupling of the solution across mesh refinement interfaces. The discretization of singular source terms of point force and point moment tensor type are also studied. Based on enforcing discrete moment conditions that mimic properties of the Dirac distribution and its gradient, previous single grid formulas are generalized to work in the vicinity of grid refinement interfaces. These source discretization formulas are shown to give second order accuracy in the solution, with the error being essentially independent of the distance between the source and the grid refinement boundary. Several numerical examples are given to illustrate the properties of the proposed method.
Dislocation pileup as a representation of strain accumulation on a strike-slip fault
Savage, J.C.
2006-01-01
The conventional model of strain accumulation on a vertical transform fault is a discrete screw dislocation in an elastic half-space with the Burgers vector of the dislocation increasing at the rate of relative plate motion. It would be more realistic to replace that discrete dislocation by a dislocation distribution, presumably a pileup in which the individual dislocations are in equilibrium. The length of the pileup depends upon the applied stress and the amount of slip that has occurred at depth. I argue here that the dislocation pileup (the transition on the fault from no slip to slip at the full plate rate) occupies a substantial portion of the lithosphere thickness. A discrete dislocation at an adjustable depth can reproduce the surface deformation profile predicted by a pileup so closely that it will be difficult to distinguish between the two models. The locking depth (dislocation depth) of that discrete dislocation approximation is substantially (???30%) larger than that (depth to top of the pileup) in the pileup model. Thus, in inverting surface deformation data using the discrete dislocation model, the locking depth in the model should not be interpreted as the true locking depth. Although dislocation pileup models should provide a good explanation of the surface deformation near the fault trace, that explanation may not be adequate at greater distances from the fault trace because approximating the expected horizontally distributed deformation at subcrustal depths by uniform slip concentrated on the fault is not justified.
Dislocation motion and instability
NASA Astrophysics Data System (ADS)
Zhu, Yichao; Chapman, Stephen Jonathan; Acharya, Amit
2013-08-01
The Peach-Koehler expression for the stress generated by a single (non-planar) curvilinear dislocation is evaluated to calculate the dislocation self stress. This is combined with a law of motion to give the self-induced motion of a general dislocation curve. A stability analysis of a rectilinear, uniformly translating dislocation is then performed. The dislocation is found to be susceptible to a helical instability, with the maximum growth rate occurring when the dislocation is almost, but not exactly, pure screw. The non-linear evolution of the instability is determined numerically, and implications for slip band formation and non-Schmid behavior in yielding are discussed.
Zheng, Zhongquan C.; Wei, Zhenglun A.; Bennett, James S.; Yang, Xiaofan
2012-12-11
In simulating fluid/solid-particle multiphase -flows, various methods are available. One approach is the combined Euler-Lagrange method, which simulates the fluid phase flow in the Eulerian framework and the discrete phase (particle) motion in the Lagrangian framework simultaneously. The Lagrangian approach, where particle motion is determined by the current state of the fluid phase flow, is also called the discrete phase model (DPM), in the context of numerical flow simulation. In this method, the influence of the particle motions on the fluid flow can be included (two-way interactions) but are more commonly excluded (one-way interactions, when the discrete phase concentration is dilute. The other approach is to treat the particle number concentration as a continuous species, a necessarily passive quantity determined by the fluid flow, with no influences from the particles on the fluid flow (one-way interactions only), except to the extent the discrete phase “continuum” alters the overall fluid properties, such as density. In this paper, we compare these two methods with experimental data for an indoor environmental chamber. The effects of injection particle numbers and the related boundary conditions are investigated. In the Euler-Lagrange interaction or DPM model for incompressible flow, the Eulerian continuous phase is governed by the Reynolds-averaged N-S (RANS) equations. The motions of particles are governed by Newton’s second law. The effects of particle motions are communicated to the continuous phase through a force term in the RANS equations. The second formulation is a pure Eulerian type, where only the particle-number concentration is addressed, rather than the motion of each individual particle. The fluid flow is governed by the same RANS equations without the particle force term. The particle-number concentration is simulated by a species transport equation. Comparisons among the models and with experimental and literature data are presented
Robust atomistic calculation of dislocation line tension
NASA Astrophysics Data System (ADS)
Szajewski, B. A.; Pavia, F.; Curtin, W. A.
2015-12-01
The line tension Γ of a dislocation is an important and fundamental property ubiquitous to continuum scale models of metal plasticity. However, the precise value of Γ in a given material has proven difficult to assess, with literature values encompassing a wide range. Here results from a multiscale simulation and robust analysis of the dislocation line tension, for dislocation bow-out between pinning points, are presented for two widely-used interatomic potentials for Al. A central part of the analysis involves an effective Peierls stress applicable to curved dislocation structures that markedly differs from that of perfectly straight dislocations but is required to describe the bow-out both in loading and unloading. The line tensions for the two interatomic potentials are similar and provide robust numerical values for Al. Most importantly, the atomic results show notable differences with singular anisotropic elastic dislocation theory in that (i) the coefficient of the \\text{ln}(L) scaling with dislocation length L differs and (ii) the ratio of screw to edge line tension is smaller than predicted by anisotropic elasticity. These differences are attributed to local dislocation core interactions that remain beyond the scope of elasticity theory. The many differing literature values for Γ are attributed to various approximations and inaccuracies in previous approaches. The results here indicate that continuum line dislocation models, based on elasticity theory and various core-cut-off assumptions, may be fundamentally unable to reproduce full atomistic results, thus hampering the detailed predictive ability of such continuum models.
Modeling hydrogen transport by dislocations
NASA Astrophysics Data System (ADS)
Dadfarnia, Mohsen; Martin, May L.; Nagao, Akihide; Sofronis, Petros; Robertson, Ian M.
2015-05-01
Recent experimental studies of the microstructure beneath fracture surfaces of specimens fractured in the presence of high concentrations of hydrogen suggest that the dislocation structure and hydrogen transported by mobile dislocations play important roles in establishing the local conditions that promote failure. The experiments demonstrate that hydrogen is responsible for the copious plasticity in large volumes of material before the onset of fracture and further afield from a crack tip. A revised model for hydrogen transport that accounts for hydrogen carried by dislocations along with stress driven diffusion and trapping at other microstructural defects is proposed. With the use of this new model, numerical simulation results for transient hydrogen profiles in the neighborhood of a crack tip are presented. Based on hydrogen-enhanced dislocation mobility and density, the results indicate that dislocation transport can contribute to the elevation of the local hydrogen concentrations ahead of the crack to levels above those predicted by the classical diffusion model and to distributions that extend farther afield.
NASA Astrophysics Data System (ADS)
Samtaney, Ravi; Mohamed, Mamdouh; Hirani, Anil
2015-11-01
We present examples of numerical solutions of incompressible flow on 2D curved domains. The Navier-Stokes equations are first rewritten using the exterior calculus notation, replacing vector calculus differential operators by the exterior derivative, Hodge star and wedge product operators. A conservative discretization of Navier-Stokes equations on simplicial meshes is developed based on discrete exterior calculus (DEC). The discretization is then carried out by substituting the corresponding discrete operators based on the DEC framework. By construction, the method is conservative in that both the discrete divergence and circulation are conserved up to machine precision. The relative error in kinetic energy for inviscid flow test cases converges in a second order fashion with both the mesh size and the time step. Numerical examples include Taylor vortices on a sphere, Stuart vortices on a sphere, and flow past a cylinder on domains with varying curvature. Supported by the KAUST Office of Competitive Research Funds under Award No. URF/1/1401-01.
NASA Technical Reports Server (NTRS)
Gao, Q.; Liu, H. W.
1990-01-01
Based on the analytical solution by Eshelby et al. (1951) and the numerical calculations by Chou and Li (1969) and Armstrong et al. (1962), it is shown that the force, F, on the locked leading dislocation of a discrete dislocation pileup is capable of characterizing uniquely the stress, strain, and displacement field at the tip of the pileup, including the positions of the discrete mobile dislocations next to the leading dislocation. Conversely, the positions of the mobile dislocations can be used to measure F. The F thus measured can be used to study micro-plastic deformation and micro-fractures at grain boundaries or any other dislocation barriers.
Hudson, Christopher D; Huxley, Jonathan N; Green, Martin J
2014-01-01
The ever-growing volume of data routinely collected and stored in everyday life presents researchers with a number of opportunities to gain insight and make predictions. This study aimed to demonstrate the usefulness in a specific clinical context of a simulation-based technique called probabilistic sensitivity analysis (PSA) in interpreting the results of a discrete time survival model based on a large dataset of routinely collected dairy herd management data. Data from 12,515 dairy cows (from 39 herds) were used to construct a multilevel discrete time survival model in which the outcome was the probability of a cow becoming pregnant during a given two day period of risk, and presence or absence of a recorded lameness event during various time frames relative to the risk period amongst the potential explanatory variables. A separate simulation model was then constructed to evaluate the wider clinical implications of the model results (i.e. the potential for a herd's incidence rate of lameness to influence its overall reproductive performance) using PSA. Although the discrete time survival analysis revealed some relatively large associations between lameness events and risk of pregnancy (for example, occurrence of a lameness case within 14 days of a risk period was associated with a 25% reduction in the risk of the cow becoming pregnant during that risk period), PSA revealed that, when viewed in the context of a realistic clinical situation, a herd's lameness incidence rate is highly unlikely to influence its overall reproductive performance to a meaningful extent in the vast majority of situations. Construction of a simulation model within a PSA framework proved to be a very useful additional step to aid contextualisation of the results from a discrete time survival model, especially where the research is designed to guide on-farm management decisions at population (i.e. herd) rather than individual level.
NASA Astrophysics Data System (ADS)
Mandal, Sandip; Khakhar, D. V.
2016-10-01
Granular materials handled in industries are typically non-spherical in shape and understanding the flow of such materials is important. The steady flow of mono-disperse, frictional, inelastic dumbbells in two-dimensions is studied by soft sphere, discrete element method simulations for chute flow and shear cell flow. The chute flow data are in the dense flow regime, while the shear cell data span a wide range of solid fractions. Results of a detailed parametric study for both systems are presented. In chute flow, increase in the aspect ratio of the dumbbells results in significant slowing of the flow at a fixed inclination and in the shear cell it results in increase in the shear stress and pressure for a fixed shear rate. The flow is well-described by the μ-I scaling for inertial numbers as high as I = 1, corresponding to solid fractions as low as ϕ = 0.3, where μ is the effective friction (the ratio of shear stress to pressure) and I is the inertial number (a dimensionless shear rate scaled with the time scale obtained from the local pressure). For a fixed inertial number, the effective friction increases by 60%-70% when aspect ratio is increased from 1.0 (sphere) to 1.9. At low values of the inertial number, there is little change in the solid fraction with aspect ratio of the dumbbells, whereas at high values of the inertial number, there is a significant increase in solid fraction with increase in aspect ratio. The dense flow data are well-described by the Jop-Forterre-Pouliquen model [P. Jop et al., Nature 441, 727-730 (2006)] with the model parameters dependent on the dumbbell aspect ratio. The variation of μ with I over the extended range shows a maximum in the range I ∈ (0.4, 0.5), while the solid fraction shows a faster than linear decrease with inertial number. A modified version of the JFP model for μ(I) and a power law model for ϕ(I) is shown to describe the combined data over the extended range of I.
Temporomandibular joint dislocation
Sharma, Naresh Kumar; Singh, Akhilesh Kumar; Pandey, Arun; Verma, Vishal; Singh, Shreya
2015-01-01
Temporomandibular joint (TMJ) dislocation is an uncommon but debilitating condition of the facial skeleton. The condition may be acute or chronic. Acute TMJ dislocation is common in clinical practice and can be managed easily with manual reduction. Chronic recurrent TMJ dislocation is a challenging situation to manage. In this article, we discuss the comprehensive review of the different treatment modalities in managing TMJ dislocation. PMID:26668447
Quantum dislocations in solid Helium-4
NASA Astrophysics Data System (ADS)
Aleinikava, Darya
In this thesis the following problems on properties of solid 4He are considered: (i) the role of long-range interactions in suppression of dislocation roughening at T = 0; (ii) the combined effect of 3He impurities and Peierls potential on shear modulus softening; (iii) the dislocation superclimb and its connection to the phenomenon of "giant isochoric compressibility"; (iv) non-linear dislocation response to the applied stress and stress-induces dislocation roughening as a I-order phase transition in 1D at finite temperature. First we investigate the effect of long-range interactions on the state of edge dislocation at T = 0. Such interactions are induced by elastic forces of the solid. We found that quantum roughening transition of a dislocation at T = 0 is completely suppressed by arbitrarily small long-range interactions between kinks. A heuristic argument is presented and the result has been verified by numerical Monte-Carlo simulations using Worm Algorithm in J-current model. It was shown that the Peierls potential plays a crucial role in explaining the elastic properties of dislocations, namely shear modulus softening phenomenon. The crossover from T = 0 to finite temperatures leads to intrinsic softening of the shear modulus and is solely controlled by kink typical energy. It was demonstrated that the mechanism, involving only the binding of 3He impurities to the dislocations, requires an unrealistically high concentrations of defects (or impurities) in order to explain the shear modulus phenomenon and therefore an inclusion of Peierls potential in consideration is required. Superclimbing dislocations, that is the edge dislocations with the superfluidity along the core, were investigated. The theoretical prediction that superclimb is responsible for the phenomenon of "giant isochoric compressibility" was confirmed by Monte-Carlo simulations. It was demonstrated that the isochoric compressibility is suppressed at low temperatures. The dependence of
Dislocation dynamics in hexagonal close-packed crystals
NASA Astrophysics Data System (ADS)
Aubry, S.; Rhee, M.; Hommes, G.; Bulatov, V. V.; Arsenlis, A.
2016-09-01
Extensions of the dislocation dynamics methodology necessary to enable accurate simulations of crystal plasticity in hexagonal close-packed (HCP) metals are presented. They concern the introduction of dislocation motion in HCP crystals through linear and non-linear mobility laws, as well as the treatment of composite dislocation physics. Formation, stability and dissociation of < c + a > and other dislocations with large Burgers vectors defined as composite dislocations are examined and a new topological operation is proposed to enable their dissociation. The results of our simulations suggest that composite dislocations are omnipresent and may play important roles both in specific dislocation mechanisms and in bulk crystal plasticity in HCP materials. While fully microscopic, our bulk DD simulations provide wealth of data that can be used to develop and parameterize constitutive models of crystal plasticity at the mesoscale.
Dislocation dynamics in hexagonal close-packed crystals
Aubry, S.; Rhee, M.; Hommes, G.; Bulatov, V. V.; Arsenlis, A.
2016-04-14
Extensions of the dislocation dynamics methodology necessary to enable accurate simulations of crystal plasticity in hexagonal close-packed (HCP) metals are presented. They concern the introduction of dislocation motion in HCP crystals through linear and non-linear mobility laws, as well as the treatment of composite dislocation physics. Formation, stability and dissociation of and other dislocations with large Burgers vectors defined as composite dislocations are examined and a new topological operation is proposed to enable their dissociation. Furthermore, the results of our simulations suggest that composite dislocations are omnipresent and may play important roles both in specific dislocation mechanisms and in bulkmore » crystal plasticity in HCP materials. While fully microscopic, our bulk DD simulations provide wealth of data that can be used to develop and parameterize constitutive models of crystal plasticity at the mesoscale.« less
NASA Astrophysics Data System (ADS)
Yang, L. M.; Shu, C.; Wang, Y.
2016-03-01
In this work, a discrete gas-kinetic scheme (DGKS) is presented for simulation of two-dimensional viscous incompressible and compressible flows. This scheme is developed from the circular function-based GKS, which was recently proposed by Shu and his co-workers [L. M. Yang, C. Shu, and J. Wu, J. Comput. Phys. 274, 611 (2014), 10.1016/j.jcp.2014.06.033]. For the circular function-based GKS, the integrals for conservation forms of moments in the infinity domain for the Maxwellian function-based GKS are simplified to those integrals along the circle. As a result, the explicit formulations of conservative variables and fluxes are derived. However, these explicit formulations of circular function-based GKS for viscous flows are still complicated, which may not be easy for the application by new users. By using certain discrete points to represent the circle in the phase velocity space, the complicated formulations can be replaced by a simple solution process. The basic requirement is that the conservation forms of moments for the circular function-based GKS can be accurately satisfied by weighted summation of distribution functions at discrete points. In this work, it is shown that integral quadrature by four discrete points on the circle, which forms the D2Q4 discrete velocity model, can exactly match the integrals. Numerical results showed that the present scheme can provide accurate numerical results for incompressible and compressible viscous flows with roughly the same computational cost as that needed by the Roe scheme.
NASA Astrophysics Data System (ADS)
Nassauer, Benjamin; Liedke, Thomas; Kuna, Meinhard
2016-03-01
In the present paper, the direct coupling of a discrete element method (DEM) with polyhedral particles and smoothed particle hydrodynamics (SPH) is presented. The two simulation techniques are fully coupled in both ways through interaction forces between the solid DEM particles and the fluid SPH particles. Thus this simulation method provides the possibility to simulate the individual movement of polyhedral, sharp-edged particles as well as the flow field around these particles in fluid-saturated granular matter which occurs in many technical processes e.g. wire sawing, grinding or lapping. The coupled method is exemplified and validated by the simulation of a particle in a shear flow, which shows good agreement with analytical solutions.
“Conjugate Channeling” Effect in Dislocation Core Diffusion: Carbon Transport in Dislocated BCC Iron
Ishii, Akio; Li, Ju; Ogata, Shigenobu
2013-01-01
Dislocation pipe diffusion seems to be a well-established phenomenon. Here we demonstrate an unexpected effect, that the migration of interstitials such as carbon in iron may be accelerated not in the dislocation line direction , but in a conjugate diffusion direction. This accelerated random walk arises from a simple crystallographic channeling effect. is a function of the Burgers vector b, but not , thus a dislocation loop possesses the same everywhere. Using molecular dynamics and accelerated dynamics simulations, we further show that such dislocation-core-coupled carbon diffusion in iron has temperature-dependent activation enthalpy like a fragile glass. The 71° mixed dislocation is the only case in which we see straightforward pipe diffusion that does not depend on dislocation mobility. PMID:23593255
Vescovi, D.; Berzi, D.; Richard, P.
2014-05-15
We use existing 3D Discrete Element simulations of simple shear flows of spheres to evaluate the radial distribution function at contact that enables kinetic theory to correctly predict the pressure and the shear stress, for different values of the collisional coefficient of restitution. Then, we perform 3D Discrete Element simulations of plane flows of frictionless, inelastic spheres, sheared between walls made bumpy by gluing particles in a regular array, at fixed average volume fraction and distance between the walls. The results of the numerical simulations are used to derive boundary conditions appropriated in the cases of large and small bumpiness. Those boundary conditions are, then, employed to numerically integrate the differential equations of Extended Kinetic Theory, where the breaking of the molecular chaos assumption at volume fraction larger than 0.49 is taken into account in the expression of the dissipation rate. We show that the Extended Kinetic Theory is in very good agreement with the numerical simulations, even for coefficients of restitution as low as 0.50. When the bumpiness is increased, we observe that some of the flowing particles are stuck in the gaps between the wall spheres. As a consequence, the walls are more dissipative than expected, and the flows resemble simple shear flows, i.e., flows of rather constant volume fraction and granular temperature.
Statistics of dislocation pinning at localized obstacles
NASA Astrophysics Data System (ADS)
Dutta, A.; Bhattacharya, M.; Barat, P.
2014-10-01
Pinning of dislocations at nanosized obstacles like precipitates, voids, and bubbles is a crucial mechanism in the context of phenomena like hardening and creep. The interaction between such an obstacle and a dislocation is often studied at fundamental level by means of analytical tools, atomistic simulations, and finite element methods. Nevertheless, the information extracted from such studies cannot be utilized to its maximum extent on account of insufficient information about the underlying statistics of this process comprising a large number of dislocations and obstacles in a system. Here, we propose a new statistical approach, where the statistics of pinning of dislocations by idealized spherical obstacles is explored by taking into account the generalized size-distribution of the obstacles along with the dislocation density within a three-dimensional framework. Starting with a minimal set of material parameters, the framework employs the method of geometrical statistics with a few simple assumptions compatible with the real physical scenario. The application of this approach, in combination with the knowledge of fundamental dislocation-obstacle interactions, has successfully been demonstrated for dislocation pinning at nanovoids in neutron irradiated type 316-stainless steel in regard to the non-conservative motion of dislocations. An interesting phenomenon of transition from rare pinning to multiple pinning regimes with increasing irradiation temperature is revealed.
Statistics of dislocation pinning at localized obstacles
Dutta, A.; Bhattacharya, M. Barat, P.
2014-10-14
Pinning of dislocations at nanosized obstacles like precipitates, voids, and bubbles is a crucial mechanism in the context of phenomena like hardening and creep. The interaction between such an obstacle and a dislocation is often studied at fundamental level by means of analytical tools, atomistic simulations, and finite element methods. Nevertheless, the information extracted from such studies cannot be utilized to its maximum extent on account of insufficient information about the underlying statistics of this process comprising a large number of dislocations and obstacles in a system. Here, we propose a new statistical approach, where the statistics of pinning of dislocations by idealized spherical obstacles is explored by taking into account the generalized size-distribution of the obstacles along with the dislocation density within a three-dimensional framework. Starting with a minimal set of material parameters, the framework employs the method of geometrical statistics with a few simple assumptions compatible with the real physical scenario. The application of this approach, in combination with the knowledge of fundamental dislocation-obstacle interactions, has successfully been demonstrated for dislocation pinning at nanovoids in neutron irradiated type 316-stainless steel in regard to the non-conservative motion of dislocations. An interesting phenomenon of transition from rare pinning to multiple pinning regimes with increasing irradiation temperature is revealed.
NASA Astrophysics Data System (ADS)
Joyce, M.; Marcos, B.; Baertschiger, T.
2009-04-01
The effects of discreteness arising from the use of the N-body method on the accuracy of simulations of cosmological structure formation are not currently well understood. In the first part of this paper, we discuss the essential question of how the relevant parameters introduced by this discretization should be extrapolated in convergence studies if the goal is to recover the Vlasov-Poisson limit. In the second part of the paper, we study numerically, and with analytical methods developed recently by us, the central issue of how finite particle density affects the precision of results above the force-smoothing scale. In particular, we focus on the precision of results for the power spectrum at wavenumbers around and above the Nyquist wavenumber, in simulations in which the force resolution is taken to be smaller than the initial interparticle spacing. Using simulations of identical theoretical initial conditions sampled on four different `pre-initial' configurations (three different Bravais lattices and a glass), we obtain a lower bound on the real discreteness error. With the guidance of our analytical results, which match extremely well this measured dispersion into the weakly non-linear regime, and of further controlled tests for dependences on the relevant discreteness parameters, we establish with confidence that the measured dispersion is not contaminated either by finite box size effects or by subtle numerical effects. Our results notably show that, at wavenumbers below the Nyquist wavenumber, the dispersion increases monotonically in time throughout the simulation, while the same is true above the Nyquist wavenumber once non-linearity sets in. For normalizations typical of cosmological simulations, we find lower bounds on errors at the Nyquist wavenumber of the order of 1 per cent, and larger above this scale. Our main conclusion is that the only way this error may be reduced below these levels at these physical scales, and indeed convergence to the
Hai Huang; Ben Spencer; Jason Hales
2014-10-01
A discrete element Model (DEM) representation of coupled solid mechanics/fracturing and heat conduction processes has been developed and applied to explicitly simulate the random initiations and subsequent propagations of interacting thermal cracks in a ceramic nuclear fuel pellet during initial rise to power and during power cycles. The DEM model clearly predicts realistic early-life crack patterns including both radial cracks and circumferential cracks. Simulation results clearly demonstrate the formation of radial cracks during the initial power rise, and formation of circumferential cracks as the power is ramped down. In these simulations, additional early-life power cycles do not lead to the formation of new thermal cracks. They do, however clearly indicate changes in the apertures of thermal cracks during later power cycles due to thermal expansion and shrinkage. The number of radial cracks increases with increasing power, which is consistent with the experimental observations.
van Rosmalen, Joost; Toy, Mehlika; O'Mahony, James F
2013-08-01
Markov models are a simple and powerful tool for analyzing the health and economic effects of health care interventions. These models are usually evaluated in discrete time using cohort analysis. The use of discrete time assumes that changes in health states occur only at the end of a cycle period. Discrete-time Markov models only approximate the process of disease progression, as clinical events typically occur in continuous time. The approximation can yield biased cost-effectiveness estimates for Markov models with long cycle periods and if no half-cycle correction is made. The purpose of this article is to present an overview of methods for evaluating Markov models in continuous time. These methods use mathematical results from stochastic process theory and control theory. The methods are illustrated using an applied example on the cost-effectiveness of antiviral therapy for chronic hepatitis B. The main result is a mathematical solution for the expected time spent in each state in a continuous-time Markov model. It is shown how this solution can account for age-dependent transition rates and discounting of costs and health effects, and how the concept of tunnel states can be used to account for transition rates that depend on the time spent in a state. The applied example shows that the continuous-time model yields more accurate results than the discrete-time model but does not require much computation time and is easily implemented. In conclusion, continuous-time Markov models are a feasible alternative to cohort analysis and can offer several theoretical and practical advantages. PMID:23715464
NASA Astrophysics Data System (ADS)
Liu, Chun; Pollard, David D.; Gu, Kai; Shi, Bin
2015-12-01
Wiggly compaction bands in porous aeolian sandstone vary from chevron shape to wavy shape to nearly straight. In some outcrops these variations occur along a single band. A bonded close-packed discrete element model is used to investigate what mechanical properties control the formation of wiggly compaction bands (CBs). To simulate the volumetric yielding failure of porous sandstone, a discrete element shrinks when the force state of one of its bonds reaches the yielding cap defined by the failure force and the aspect ratio (k) of the yielding ellipse. A Matlab code "MatDEM3D" has been developed on the basis of this enhanced discrete element method. Mechanical parameters of elements are chosen according to the elastic properties and the strengths of porous sandstone. In numerical simulations, the failure angle between the band segment and maximum principle stress decreases from 90° to approximately 45° as k increases from 0.5 to 2, and compaction bands vary from straight to chevron shape. With increasing strain, subsequent compaction occurs inside or beside compacted elements, which leads to further compaction and thickening of bands. The simulations indicate that a greater yielding stress promotes chevron CBs, and a greater cement strength promotes straight CBs. Combined with the microscopic analysis introduced in the companion paper, we conclude that the shape of wiggly CBs is controlled by the mechanical properties of sandstone, including the aspect ratio of the yielding ellipse, the critical yielding stress, and the cement strength, which are determined primarily by petrophysical attributes, e.g., grain sorting, porosity, and cementation.
NASA Astrophysics Data System (ADS)
Chang, Hyung-Jun; Segurado, Javier; Molina-Aldareguía, Jon M.; Soler, Rafael; LLorcaJavier
2016-03-01
The mechanical behavior in compression of [1 1 1] LiF micropillars with diameters in the range 0.5 μm to 2.0 μm was analyzed by means of discrete dislocation dynamics at ambient and elevated temperature. The dislocation velocity was obtained from the Peach-Koehler force acting on the dislocation segments from a thermally-activated model that accounted for the influence of temperature on the lattice resistance. A size effect of the type ‘smaller is stronger’ was predicted by the simulations, which was in quantitative agreement with previous experimental results by the authors [1]. The contribution of the different physical deformation mechanisms to the size effect (namely, nucleation of dislocations, dislocation exhaustion and forest hardening) could be ascertained from the simulations and the dominant deformation mode could be assessed as a function of the specimen size and temperature. These results shed light into the complex interaction among size, lattice resistance and dislocation mobility in the mechanical behavior of μm-sized single crystals.
Lai, Po-Yen; Chen, Liu; Lin-Liu, Y. R.; Chen, Shih-Hung
2015-09-15
The thermal relaxation time of a one-dimensional plasma has been demonstrated to scale with N{sub D}{sup 2} due to discrete particle effects by collisionless particle-in-cell (PIC) simulations, where N{sub D} is the particle number in a Debye length. The N{sub D}{sup 2} scaling is consistent with the theoretical analysis based on the Balescu-Lenard-Landau kinetic equation. However, it was found that the thermal relaxation time is anomalously shortened to scale with N{sub D} while externally introducing the Krook type collision model in the one-dimensional electrostatic PIC simulation. In order to understand the discrete particle effects enhanced by the Krook type collision model, the superposition principle of dressed test particles was applied to derive the modified Balescu-Lenard-Landau kinetic equation. The theoretical results are shown to be in good agreement with the simulation results when the collisional effects dominate the plasma system.
Ji, S.; Hanes, D.M.; Shen, H.H.
2009-01-01
In this study, we report a direct comparison between a physical test and a computer simulation of rapidly sheared granular materials. An annular shear cell experiment was conducted. All parameters were kept the same between the physical and the computational systems to the extent possible. Artificially softened particles were used in the simulation to reduce the computational time to a manageable level. Sensitivity study on the particle stiffness ensured such artificial modification was acceptable. In the experiment, a range of normal stress was applied to a given amount of particles sheared in an annular trough with a range of controlled shear speed. Two types of particles, glass and Delrin, were used in the experiment. Qualitatively, the required torque to shear the materials under different rotational speed compared well with those in the physical experiments for both the glass and the Delrin particles. However, the quantitative discrepancies between the measured and simulated shear stresses were nearly a factor of two. Boundary conditions, particle size distribution, particle damping and friction, including a sliding and rolling, contact force model, were examined to determine their effects on the computational results. It was found that of the above, the rolling friction between particles had the most significant effect on the macro stress level. This study shows that discrete element simulation is a viable method for engineering design for granular material systems. Particle level information is needed to properly conduct these simulations. However, not all particle level information is equally important in the study regime. Rolling friction, which is not commonly considered in many discrete element models, appears to play an important role. ?? 2009 Elsevier Ltd.
Incorporating Discrete Irregular Fracture Zone Networks into 3D Paleohydrogeologic Simulations
NASA Astrophysics Data System (ADS)
Normani, S. D.
2015-12-01
Dual continuum computational models which include both porous media and discrete fracture zones are valuable tools in assessing groundwater migration and pathways in fractured rock systems. Fracture generation models can produce stochastic realizations of fracture networks which honor geological structures and fracture propagation behaviors. Surface lineament traces can be propagated to depth based on fracture zone statistics to produce representations of geological structures in rock. The generated discrete, complex and irregular fracture zone networks, represented as a triangulated mesh, are embedded using orthogonal quadrilateral elements within a three-dimensional hexahedral finite element mesh. A detailed coupled density-dependent paleohydrogeologic groundwater analysis of a hypothetical 104 km2 portion of the Canadian Shield has been conducted using the discrete-fracture dual continuum finite element model FRAC3DVS to investigate the characterization of large-scale fracture zone networks on groundwater and tracer movement during a 120,000 year paleoclimate cycle. Permeability reduction due to permafrost was also applied. Time series data for the depth of permafrost, along with ice thickness and lake depth, were provided by the University of Toronto (UofT) Glacial Systems Model. The crystalline rock between fracture zones was assigned properties characteristic of those reported for the Canadian Shield. Total dissolved solids concentrations of 300 g/L are encountered at depth. Surface water features and a Digital Elevation Model (DEM) were used in a GIS framework to define the watershed boundaries at surface water divides and to populate the finite element mesh. This work will illustrate the long-term evolution and stability of the geosphere and groundwater systems to external perturbations caused by glaciation through the use of performance measures such as Mean Life Expectancy and the migration of a unit tracer to depth over a paleoclimate cycle.
Second-order discrete Kalman filtering equations for control-structure interaction simulations
NASA Technical Reports Server (NTRS)
Park, K. C.; Belvin, W. Keith; Alvin, Kenneth F.
1991-01-01
A general form for the first-order representation of the continuous, second-order linear structural dynamics equations is introduced in order to derive a corresponding form of first-order Kalman filtering equations (KFE). Time integration of the resulting first-order KFE is carried out via a set of linear multistep integration formulas. It is shown that a judicious combined selection of computational paths and the undetermined matrices introduced in the general form of the first-order linear structural systems leads to a class of second-order discrete KFE involving only symmetric, N x N solution matrix.
NASA Astrophysics Data System (ADS)
Price, Michelle; Foley, Justin; Maldonado, Stephen
2012-02-01
Nanostructured, high aspect ratio form factors can dramatically improve the performance of solar energy conversion devices made from low cost, earth-abundant materials that are otherwise limited by poor carrier transport properties. This poster presentation identifies and more precisely defines the limiting factors in the operation of thin nanowire photoelectrodes to facilitate their design and synthesis. Results from finite-element simulations used to model the key features of thin nanowire photoelectrodes under low-level injection conditions are shown that illustrate the respective effects of nonuniform doping, tapering along the length, variation in charge carrier mobilities and lifetimes, changes in nanowire radius, and changes in the density of surface defects on the photocurrent-potential responses. Also reported are results from simulations of nanostructures featuring near-intrinsic doping densities and discrete, ohmic-selective contacts operating under high-level injection conditions. The sensitivity of device operation to contact size, carrier mobility, surface recombination velocity, doping density and illumination intensity are reported. The presented work will address the hypothesis that the discrete, ohmic-selective contact photoelectrode design affords large solar energy conversion efficiencies with thin, lightly doped semiconductor nanowires.
Atomistic modeling of dislocation-interface interactions
Wang, Jian; Valone, Steven M; Beyerlein, Irene J; Misra, Amit; Germann, T. C.
2011-01-31
Using atomic scale models and interface defect theory, we first classify interface structures into a few types with respect to geometrical factors, then study the interfacial shear response and further simulate the dislocation-interface interactions using molecular dynamics. The results show that the atomic scale structural characteristics of both heterophases and homophases interfaces play a crucial role in (i) their mechanical responses and (ii) the ability of incoming lattice dislocations to transmit across them.
Mixed-finite element and finite volume discretization for heavy brine simulations in groundwater
NASA Astrophysics Data System (ADS)
Mazzia, A.; Putti, M.
2002-10-01
Recently, a new theory of high-concentration brine transport in groundwater has been developed. This approach is based on two nonlinear mass conservation equations, one for the fluid (flow equation) and one for the salt (transport equation), both having nonlinear diffusion terms. In this paper, we present and analyze a numerical technique for the solution of such a model. The approach is based on the mixed hybrid finite element method for the discretization of the diffusion terms in both the flow and transport equations, and a high-resolution TVD finite volume scheme for the convective term. This latter technique is coupled to the discretized diffusive flux by means of a time-splitting approach. A commonly used benchmark test (Elder problem) is used to verify the robustness and nonoscillatory behavior of the proposed scheme and to test the validity of two different formulations, one based on using pressure head [psi] and concentration c as dependent variables, and one using pressure p and mass fraction [omega] as dependent variables. It is found that the latter formulation gives more accurate and reliable results, in particular, at large times. The numerical model is then compared against a semi-analytical solution and the results of a laboratory test. These tests are used to verify numerically the performance and robustness of the proposed numerical scheme when high-concentration gradients (i.e., the double nonlinearity) are present.
Aggarwal, S.; Ryland, S.; Peck, R.
1980-06-19
This report outlines a methodology to study the effects of disruptive events on nuclear waste material in stable geologic sites. The methodology is based upon developing a discrete events model that can be simulated on the computer. This methodology allows a natural development of simulation models that use computer resources in an efficient manner. Accurate modeling in this area depends in large part upon accurate modeling of ion transport behavior in the storage media. Unfortunately, developments in this area are not at a stage where there is any consensus on proper models for such transport. Consequently, our work is directed primarily towards showing how disruptive events can be properly incorporated in such a model, rather than as a predictive tool at this stage. When and if proper geologic parameters can be determined, then it would be possible to use this as a predictive model. Assumptions and their bases are discussed, and the mathematical and computer model are described.
Bilateral Anterior Shoulder Dislocation
Siu, Yuk Chuen; Lui, Tun Hing
2014-01-01
Introduction: Unilateral anterior shoulder dislocation is one of the most common problems encountered in orthopedic practice. However, simultaneous bilateral anterior dislocation of the shoulders is quite rare. Case Presentation: We report a case of a 75-year-old woman presented with simultaneous bilateral anterior shoulder dislocation following a trauma, complicated with a traction injury to the posterior cord of the brachial plexus. Conclusions: Bilateral anterior shoulder dislocation is very rare. The excessive traction force during closed reduction may lead to nerve palsy. Clear documentation of neurovascular status and adequate imaging before and after a reduction should be performed. PMID:25685749
NASA Astrophysics Data System (ADS)
Lessmann, Johann-Sebastian; Schoeppner, Volker
2015-05-01
This paper deals with possibilities to validate DEM simulations in the solids conveying zone of single-screw extruders. Apart from determining coefficients of friction, the representation of the pellets' shape is crucial. On the basis of DEM simulations of the bulk density within the screw channel, it is shown that most common plastic pellets can be represented adequately by combining two spheres. Additionally, simulations of the feed opening's pellet flow during a solids conveying process are conducted and validated by comparisons with experimental studies. Good conformity is obtained if the pellets are represented by several spheres as described above. Furthermore, the throughput of simulations and experiments is compared, also yielding good conformity. All the mentioned solids conveying simulations have so far been conducted without pressure build-up. To obtain an initial indication of the situation when pressure build-up is taken into account, simulations and experimental compression tests were also conducted.
Probing the character of ultra-fast dislocations.
Ruestes, C J; Bringa, E M; Rudd, R E; Remington, B A; Remington, T P; Meyers, M A
2015-01-01
Plasticity is often controlled by dislocation motion, which was first measured for low pressure, low strain rate conditions decades ago. However, many applications require knowledge of dislocation motion at high stress conditions where the data are sparse, and come from indirect measurements dominated by the effect of dislocation density rather than velocity. Here we make predictions based on atomistic simulations that form the basis for a new approach to measure dislocation velocities directly at extreme conditions using three steps: create prismatic dislocation loops in a near-surface region using nanoindentation, drive the dislocations with a shockwave, and use electron microscopy to determine how far the dislocations moved and thus their velocity at extreme stress and strain rate conditions. We report on atomistic simulations of tantalum that make detailed predictions of dislocation flow, and find that the approach is feasible and can uncover an exciting range of phenomena, such as transonic dislocations and a novel form of loop stretching. The simulated configuration enables a new class of experiments to probe average dislocation velocity at very high applied shear stress.
Probing the character of ultra-fast dislocations
NASA Astrophysics Data System (ADS)
Ruestes, C. J.; Bringa, E. M.; Rudd, R. E.; Remington, B. A.; Remington, T. P.; Meyers, M. A.
2015-11-01
Plasticity is often controlled by dislocation motion, which was first measured for low pressure, low strain rate conditions decades ago. However, many applications require knowledge of dislocation motion at high stress conditions where the data are sparse, and come from indirect measurements dominated by the effect of dislocation density rather than velocity. Here we make predictions based on atomistic simulations that form the basis for a new approach to measure dislocation velocities directly at extreme conditions using three steps: create prismatic dislocation loops in a near-surface region using nanoindentation, drive the dislocations with a shockwave, and use electron microscopy to determine how far the dislocations moved and thus their velocity at extreme stress and strain rate conditions. We report on atomistic simulations of tantalum that make detailed predictions of dislocation flow, and find that the approach is feasible and can uncover an exciting range of phenomena, such as transonic dislocations and a novel form of loop stretching. The simulated configuration enables a new class of experiments to probe average dislocation velocity at very high applied shear stress.
Probing the character of ultra-fast dislocations
Ruestes, C. J.; Bringa, E. M.; Rudd, R. E.; Remington, B. A.; Remington, T. P.; Meyers, M. A.
2015-01-01
Plasticity is often controlled by dislocation motion, which was first measured for low pressure, low strain rate conditions decades ago. However, many applications require knowledge of dislocation motion at high stress conditions where the data are sparse, and come from indirect measurements dominated by the effect of dislocation density rather than velocity. Here we make predictions based on atomistic simulations that form the basis for a new approach to measure dislocation velocities directly at extreme conditions using three steps: create prismatic dislocation loops in a near-surface region using nanoindentation, drive the dislocations with a shockwave, and use electron microscopy to determine how far the dislocations moved and thus their velocity at extreme stress and strain rate conditions. We report on atomistic simulations of tantalum that make detailed predictions of dislocation flow, and find that the approach is feasible and can uncover an exciting range of phenomena, such as transonic dislocations and a novel form of loop stretching. The simulated configuration enables a new class of experiments to probe average dislocation velocity at very high applied shear stress. PMID:26592764
Probing the character of ultra-fast dislocations
Rudd, R. E.; Ruestes, C. J.; Bringa, E. M.; Remington, B. A.; Remington, T. P.; Meyers, M. A.
2015-11-23
Plasticity is often controlled by dislocation motion, which was first measured for low pressure, low strain rate conditions decades ago. However, many applications require knowledge of dislocation motion at high stress conditions where the data are sparse, and come from indirect measurements dominated by the effect of dislocation density rather than velocity. Here we make predictions based on atomistic simulations that form the basis for a new approach to measure dislocation velocities directly at extreme conditions using three steps: create prismatic dislocation loops in a near-surface region using nanoindentation, drive the dislocations with a shockwave, and use electron microscopy tomore » determine how far the dislocations moved and thus their velocity at extreme stress and strain rate conditions. We report on atomistic simulations of tantalum that make detailed predictions of dislocation flow, and find that the approach is feasible and can uncover an exciting range of phenomena, such as transonic dislocations and a novel form of loop stretching. Furthermore, the simulated configuration enables a new class of experiments to probe average dislocation velocity at very high applied shear stress.« less
Probing the character of ultra-fast dislocations
Rudd, R. E.; Ruestes, C. J.; Bringa, E. M.; Remington, B. A.; Remington, T. P.; Meyers, M. A.
2015-11-23
Plasticity is often controlled by dislocation motion, which was first measured for low pressure, low strain rate conditions decades ago. However, many applications require knowledge of dislocation motion at high stress conditions where the data are sparse, and come from indirect measurements dominated by the effect of dislocation density rather than velocity. Here we make predictions based on atomistic simulations that form the basis for a new approach to measure dislocation velocities directly at extreme conditions using three steps: create prismatic dislocation loops in a near-surface region using nanoindentation, drive the dislocations with a shockwave, and use electron microscopy to determine how far the dislocations moved and thus their velocity at extreme stress and strain rate conditions. We report on atomistic simulations of tantalum that make detailed predictions of dislocation flow, and find that the approach is feasible and can uncover an exciting range of phenomena, such as transonic dislocations and a novel form of loop stretching. Furthermore, the simulated configuration enables a new class of experiments to probe average dislocation velocity at very high applied shear stress.
NASA Astrophysics Data System (ADS)
Lehner, Luis; Reula, Oscar; Tiglio, Manuel
2005-12-01
The need to smoothly cover a computational domain of interest generically requires the adoption of several grids. To solve a given problem under this grid structure, one must ensure the suitable transfer of information among the different grids involved. In this work, we discuss a technique that allows one to construct finite-difference schemes of arbitrary high order which are guaranteed to satisfy linear numerical and strict stability. The method relies on the use of difference operators satisfying summation by parts and penalty terms to transfer information between the grids. This allows the derivation of semi-discrete energy estimates for problems admitting such estimates at the continuum. We analyse several aspects of this technique when used in conjunction with high-order schemes and illustrate its use in one-, two- and three-dimensional numerical relativity model problems with non-trivial topologies, including truly spherical black hole excision.
Dislocation-obstacle interactions in aluminum alloys
NASA Astrophysics Data System (ADS)
Clark, Blythe Gore
-loop interaction studies show interactions to be of two types: intersection and elastic interactions. In-situ observations show annihilation, rotation, and repulsion of loops due to dislocation interactions. Comparison with current molecular dynamics simulations highlights the need to better understand these interactions in order to improve models for irradiated materials.
Numerical simulation of effective efficiency of a discrete multi V-pattern rib solar air channel
NASA Astrophysics Data System (ADS)
Kumar, Anil; Saini, R. P.; Saini, J. S.
2016-10-01
The use of artificial roughness in the form of repeated ribs has been found to be an efficient method of improving the heat transfer to fluid flowing in the channel. In this study, performance of solar air channel as a function of discrete multi V-pattern rib shapes has been investigated. The e/D was varied from 0.022 to 0.043, Gd/Lv was varied from 0.24 to 0.80, g/e was varied from 0.5 to 1.5, α was varied from 30° to 75°, P/e was varied from 6.0 to 12.0 and W/w was varied from 1.0 to 10.0. A methodology has been developed for the prediction of effective efficiency. Based on the values of effective efficiency, an optimization has been carried out to determine the set of data of roughness shapes parameters that correspond to better effective efficiency for given values of operating parameters of the air channel. Design plots have been represent to depict the data of individual roughness shapes parameters that characterize the optimum condition as a function of performance parameter and intensity of radiation. It was observed that the maximum values of effective efficiency for e/D of 0.043, Gd/Lv of 0.69, g/e of 1.0, α of 60°, P/e of 8.0 and W/w of 6.0. Discrete multi v-rib shape has been found to be better thermohydraulic performance (effective efficiency) as comparison to other rib shapes solar air channels.
Traumatic proximal tibiofibular dislocation.
Burgos, J; Alvarez-Montero, R; Gonzalez-Herranz, P; Rapariz, J M
1997-01-01
Proximal tibiofibular dislocation is an exceptional lesion. Rarer still is its presentation in childhood. We describe the clinical case of a 6-year-old boy, the victim of a road accident. He had a tibiofibular dislocation associated with a metaphyseal fracture of the tibia.
Huang, Hai; Plummer, Mitchell; Podgorney, Robert
2013-02-01
Advancement of EGS requires improved prediction of fracture development and growth during reservoir stimulation and long-term operation. This, in turn, requires better understanding of the dynamics of the strongly coupled thermo-hydro-mechanical (THM) processes within fractured rocks. We have developed a physically based rock deformation and fracture propagation simulator by using a quasi-static discrete element model (DEM) to model mechanical rock deformation and fracture propagation induced by thermal stress and fluid pressure changes. We also developed a network model to simulate fluid flow and heat transport in both fractures and porous rock. In this paper, we describe results of simulations in which the DEM model and network flow & heat transport model are coupled together to provide realistic simulation of the changes of apertures and permeability of fractures and fracture networks induced by thermal cooling and fluid pressure changes within fractures. Various processes, such as Stokes flow in low velocity pores, convection-dominated heat transport in fractures, heat exchange between fluid-filled fractures and solid rock, heat conduction through low-permeability matrices and associated mechanical deformations are all incorporated into the coupled model. The effects of confining stresses, developing thermal stress and injection pressure on the permeability evolution of fracture and fracture networks are systematically investigated. Results are summarized in terms of implications for the development and evolution of fracture distribution during hydrofracturing and thermal stimulation for EGS.
Kittipittayakorn, Cholada; Ying, Kuo-Ching
2016-01-01
Many hospitals are currently paying more attention to patient satisfaction since it is an important service quality index. Many Asian countries' healthcare systems have a mixed-type registration, accepting both walk-in patients and scheduled patients. This complex registration system causes a long patient waiting time in outpatient clinics. Different approaches have been proposed to reduce the waiting time. This study uses the integration of discrete event simulation (DES) and agent-based simulation (ABS) to improve patient waiting time and is the first attempt to apply this approach to solve this key problem faced by orthopedic departments. From the data collected, patient behaviors are modeled and incorporated into a massive agent-based simulation. The proposed approach is an aid for analyzing and modifying orthopedic department processes, allows us to consider far more details, and provides more reliable results. After applying the proposed approach, the total waiting time of the orthopedic department fell from 1246.39 minutes to 847.21 minutes. Thus, using the correct simulation model significantly reduces patient waiting time in an orthopedic department. PMID:27195606
Khalid, Ruzelan; M. Nawawi, Mohd Kamal; Kawsar, Luthful A.; Ghani, Noraida A.; Kamil, Anton A.; Mustafa, Adli
2013-01-01
M/G/C/C state dependent queuing networks consider service rates as a function of the number of residing entities (e.g., pedestrians, vehicles, and products). However, modeling such dynamic rates is not supported in modern Discrete Simulation System (DES) software. We designed an approach to cater this limitation and used it to construct the M/G/C/C state-dependent queuing model in Arena software. Using the model, we have evaluated and analyzed the impacts of various arrival rates to the throughput, the blocking probability, the expected service time and the expected number of entities in a complex network topology. Results indicated that there is a range of arrival rates for each network where the simulation results fluctuate drastically across replications and this causes the simulation results and analytical results exhibit discrepancies. Detail results that show how tally the simulation results and the analytical results in both abstract and graphical forms and some scientific justifications for these have been documented and discussed. PMID:23560037
The IDES framework: A case study in development of a parallel discrete-event simulation system
Nicol, D.M.; Johnson, M.M.; Yoshimura, A.S.
1997-12-31
This tutorial describes considerations in the design and development of the IDES parallel simulation system. IDES is a Java-based parallel/distributed simulation system designed to support the study of complex large-scale enterprise systems. Using the IDES system as an example, the authors discuss how anticipated model and system constraints molded the design decisions with respect to modeling, synchronization, and communication strategies.
NASA Astrophysics Data System (ADS)
Gao, F. Q.; Kang, H. P.
2016-04-01
When rock failure is unavoidable, the designer of engineering structures must know and account for the residual strength of the rock mass. This is particularly relevant in underground coal mine openings. Pre-existing discontinuities play an important role in the mechanical behavior of rock masses and thus it is important to understand the effects of such pre-existing discontinuities on the residual strength. For this purpose, the present study demonstrates a numerical analysis using a discrete element method simulation. The numerical results indicate that fracture intensity has no significant influence on the residual strength of jointed rock masses, independent of confining conditions. As confining pressures increase, both peak and residual strengths increase, with residual strength increasing at a faster rate. The finding was further demonstrated by analyzing documented laboratory compressive test data from a variety of rocks along with field data from coal pillars. A comprehensive interpretation of the finding was conducted using a cohesion-weakening-friction-strengthening (CWFS) model. The effect of rock bolts on rock mass strength was also evaluated by using a discrete element method model which suggested that rock bolts can significantly increases residual strength but have limited effect on increasing the peak strength of rock masses.
Poblete, Simón; Wysocki, Adam; Gompper, Gerhard; Winkler, Roland G
2014-09-01
We investigate the hydrodynamic properties of a spherical colloid model, which is composed of a shell of point particles by hybrid mesoscale simulations, which combine molecular dynamics simulations for the sphere with the multiparticle collision dynamics approach for the fluid. Results are presented for the center-of-mass and angular velocity correlation functions. The simulation results are compared with theoretical results for a rigid colloid obtained as a solution of the Stokes equation with no-slip boundary conditions. Similarly, analytical results of a point-particle model are presented, which account for the finite size of the simulated system. The simulation results agree well with both approaches on appropriative time scales; specifically, the long-time correlations are quantitatively reproduced. Moreover, a procedure is proposed to obtain the infinite-system-size diffusion coefficient based on a combination of simulation results and analytical predictions. In addition, we present the velocity field in the vicinity of the colloid and demonstrate its close agreement with the theoretical prediction. Our studies show that a point-particle model of a sphere is very well suited to describe the hydrodynamic properties of spherical colloids, with a significantly reduced numerical effort.
NASA Astrophysics Data System (ADS)
Sakaguchi, Ryohei; Akiyama, Toru; Nakamura, Kohji; Ito, Tomonori
2016-05-01
The compositional inhomogeneity of group III elements around threading dislocations in III-nitride semiconductors are theoretically investigated using empirical interatomic potentials and Monte Carlo simulations. We find that the calculated atomic arrangements around threading dislocations in Al0.3Ga0.7N and In0.2Ga0.8N depend on the lattice strain around dislocation cores. Consequently, compositional inhomogeneity arises around edge dislocation cores to release the strain induced by dislocation cores. In contrast, the compositional inhomogeneity in screw dislocation is negligible owing to relatively small strain induced by dislocation cores compared with edge dislocation. These results indicate that the strain relief around dislocation cores is decisive in determining the atomic arrangements and resultant compositional inhomogeneity around threading dislocations in III-nitride semiconductor alloys.
Direct Simulation of Multiple Scattering by Discrete Random Media Illuminated by Gaussian Beams
NASA Technical Reports Server (NTRS)
Mackowski, Daniel W.; Mishchenko, Michael I.
2011-01-01
The conventional orientation-averaging procedure developed in the framework of the superposition T-matrix approach is generalized to include the case of illumination by a Gaussian beam (GB). The resulting computer code is parallelized and used to perform extensive numerically exact calculations of electromagnetic scattering by volumes of discrete random medium consisting of monodisperse spherical particles. The size parameters of the scattering volumes are 40, 50, and 60, while their packing density is fixed at 5%. We demonstrate that all scattering patterns observed in the far-field zone of a random multisphere target and their evolution with decreasing width of the incident GB can be interpreted in terms of idealized theoretical concepts such as forward-scattering interference, coherent backscattering (CB), and diffuse multiple scattering. It is shown that the increasing violation of electromagnetic reciprocity with decreasing GB width suppresses and eventually eradicates all observable manifestations of CB. This result supplements the previous demonstration of the effects of broken reciprocity in the case of magneto-optically active particles subjected to an external magnetic field.
Partition of the contact force network obtained in discrete element simulations of element tests
NASA Astrophysics Data System (ADS)
Huang, Xin; O'Sullivan, Catherine; Hanley, Kevin J.; Kwok, Chung-Yee
2016-01-01
The transmission of stress within a granular material composed of rigid spheres is explored using the discrete element method. The contribution of contacts to both deviatoric stress and structural anisotropy is investigated. The influences of five factors are considered: inter-particle friction coefficient, loading regime, packing density, contact model, and boundary conditions. The data generated indicate that using the above-average normal contact force criterion to decompose the contact force network into two subsets with distinct contributions to stress transmission and structural anisotropy is not robust. The characteristic normal contact forces marking the transition from negative to positive contribution to the overall deviatoric stress and structural anisotropy are not unique values but vary during shearing. Once the critical state is attained (i.e., once shearing continues at a constant deviator stress and solid fraction), the characteristic normal contact force remains approximately constant and this critical state characteristic normal force is observed to decrease with increasing inter-particle friction. The characteristic normal contact force considering the contribution to deviatoric stress has a power-law relationship with the mean effective stress at the critical state.
Understanding the mechanisms of sickle cell disease by simulations with a discrete particle model
NASA Astrophysics Data System (ADS)
Hui, Katrina; Lin, Guang; Pan, Wenxiao
2013-01-01
Sickle cell disease (SCD) is an inherited blood disorder characterized by rigid, sickle-shaped red blood cells (RBCs). Because of their rigidity and shape, sickle cells can get stuck in smaller blood vessels, causing blockages and depriving oxygen to tissues. This study develops and applies mathematical models to better understand the mechanism of SCD. Two-dimensional models of RBCs and blood vessels have been constructed by representing them as discrete particles interacting with different forces. The nonlinear, elastic property of healthy RBCs could be adequately reproduced using a cosine angle bending force and a worm-like chain spring force. With the ability to deform, RBCs can squeeze through narrow blood vessels. In modeling sickle cells as rigid bodies and applying repelling and friction forces from the blood vessel, this study shows that geometrical factors (dimensions of the sickle cell and blood vessels) as well as rigidity and adhesiveness of the sickle cell all play an important role in determining how, and if, sickle cells become trapped within narrow blood capillaries. With lack of data to validate the model, this study primarily provides a sensitivity analysis of factors influencing sickle cell occlusion and identified critical data to support future modeling.
NASA Technical Reports Server (NTRS)
Leonard, Daniel; Parsons, Jeremy W.; Cates, Grant
2014-01-01
In May 2013, NASA's GSDO Program requested a study to develop a discrete event simulation (DES) model that analyzes the launch campaign process of the Space Launch System (SLS) from an integrated commodities perspective. The scope of the study includes launch countdown and scrub turnaround and focuses on four core launch commodities: hydrogen, oxygen, nitrogen, and helium. Previously, the commodities were only analyzed individually and deterministically for their launch support capability, but this study was the first to integrate them to examine the impact of their interactions on a launch campaign as well as the effects of process variability on commodity availability. The study produced a validated DES model with Rockwell Arena that showed that Kennedy Space Center's ground systems were capable of supporting a 48-hour scrub turnaround for the SLS. The model will be maintained and updated to provide commodity consumption analysis of future ground system and SLS configurations.
Integration of scheduling and discrete event simulation systems to improve production flow planning
NASA Astrophysics Data System (ADS)
Krenczyk, D.; Paprocka, I.; Kempa, W. M.; Grabowik, C.; Kalinowski, K.
2016-08-01
The increased availability of data and computer-aided technologies such as MRPI/II, ERP and MES system, allowing producers to be more adaptive to market dynamics and to improve production scheduling. Integration of production scheduling and computer modelling, simulation and visualization systems can be useful in the analysis of production system constraints related to the efficiency of manufacturing systems. A integration methodology based on semi-automatic model generation method for eliminating problems associated with complexity of the model and labour-intensive and time-consuming process of simulation model creation is proposed. Data mapping and data transformation techniques for the proposed method have been applied. This approach has been illustrated through examples of practical implementation of the proposed method using KbRS scheduling system and Enterprise Dynamics simulation system.
New mechanism for dislocation blocking in strained layer epitaxial growth
Stach, E.A.; Schwarz, K.W.; Hull, R.; Ross, F.M.; Tromp, R.M.
1999-09-14
Dislocation interactions play a critical role in plasticity and heteroepitaxial strain relaxation. We use real time transmission electron microscopy observations of the interaction between threading and misfit dislocations in SiGe heterostructures to investigate interactions quantitatively. In addition to the expected long range blocking of threading segments, we observe a new short range mechanism which is significantly more effective. Simulations show that this reactive blocking occurs when two dislocations with the same Burgers vector reconnect.
NASA Astrophysics Data System (ADS)
Ungureanu, Constantin; Rayavarapu, Raja Gopal; Manohar, Srirang; van Leeuwen, Ton G.
2009-05-01
Gold nanorods have interesting optical properties due to surface plasmon resonance effects. A variety of biomedical applications of these particles have been envisaged and feasibilities demonstrated in imaging, sensing, and therapy based on the interactions of light with these particles. In order to correctly interpret experimental data and tailor the nanorods and their environments for optimal use in these applications, simulations of the optical properties of the particles under various conditions are essential. Of various numerical methods available, the discrete dipole approximation (DDA) approach implemented in the publicly available DDSCAT code is a powerful method that had proved popular for studying gold nanorods. However, there is as yet no universal agreement on the shape used to represent the nanorods and on the dielectric function of gold required for the simulations. We systematically study the influence of these parameters on simulated results. We find large variations in the position of plasmon resonance peaks, their amplitudes, and shapes of the spectra depending on the choice of the parameters. We discuss these in the light of experimental optical extinction spectra of gold nanorods synthesized in our laboratory. We show that much care should be taken and prudence applied before DDA results be used to interpret experimental data and to help characterize nanoparticles synthesized.
A discrete twin-boundary approach for simulating the magneto-mechanical response of Ni-Mn-Ga
NASA Astrophysics Data System (ADS)
Faran, Eilon; Shilo, Doron
2016-09-01
The design and optimization of ferromagnetic shape memory alloys (FSMA)-based devices require quantitative understanding of the dynamics of twin boundaries within these materials. Here, we present a discrete twin boundary modeling approach for simulating the behavior of an FSMA Ni-Mn-Ga crystal under combined magneto-mechanical loading conditions. The model is based on experimentally measured kinetic relations that describe the motion of individual twin boundaries over a wide range of velocities. The resulting calculations capture the dynamic response of Ni-Mn-Ga and reveal the relations between fundamental material parameters and actuation performance at different frequencies of the magnetic field. In particular, we show that at high field rates, the magnitude of the lattice barrier that resists twin boundary motion is the important property that determines the level of actuation strain, while the contribution of twinning stress property is minor. Consequently, type II twin boundaries, whose lattice barrier is smaller compared to type I, are expected to show better actuation performance at high rates, irrespective of the differences in the twinning stress property between the two boundary types. In addition, the simulation enables optimization of the actuation strain of a Ni-Mn-Ga crystal by adjusting the magnitude of the bias mechanical stress, thus providing direct guidelines for the design of actuating devices. Finally, we show that the use of a linear kinetic law for simulating the twinning-based response is inadequate and results in incorrect predictions.
A discrete twin-boundary approach for simulating the magneto-mechanical response of Ni–Mn–Ga
NASA Astrophysics Data System (ADS)
Faran, Eilon; Shilo, Doron
2016-09-01
The design and optimization of ferromagnetic shape memory alloys (FSMA)-based devices require quantitative understanding of the dynamics of twin boundaries within these materials. Here, we present a discrete twin boundary modeling approach for simulating the behavior of an FSMA Ni–Mn–Ga crystal under combined magneto-mechanical loading conditions. The model is based on experimentally measured kinetic relations that describe the motion of individual twin boundaries over a wide range of velocities. The resulting calculations capture the dynamic response of Ni–Mn–Ga and reveal the relations between fundamental material parameters and actuation performance at different frequencies of the magnetic field. In particular, we show that at high field rates, the magnitude of the lattice barrier that resists twin boundary motion is the important property that determines the level of actuation strain, while the contribution of twinning stress property is minor. Consequently, type II twin boundaries, whose lattice barrier is smaller compared to type I, are expected to show better actuation performance at high rates, irrespective of the differences in the twinning stress property between the two boundary types. In addition, the simulation enables optimization of the actuation strain of a Ni–Mn–Ga crystal by adjusting the magnitude of the bias mechanical stress, thus providing direct guidelines for the design of actuating devices. Finally, we show that the use of a linear kinetic law for simulating the twinning-based response is inadequate and results in incorrect predictions.
NASA Astrophysics Data System (ADS)
Lisjak, Andrea; Tatone, Bryan S. A.; Mahabadi, Omid K.; Grasselli, Giovanni; Marschall, Paul; Lanyon, George W.; Vaissière, Rémi de la; Shao, Hua; Leung, Helen; Nussbaum, Christophe
2016-05-01
The analysis and prediction of the rock mass disturbance around underground excavations are critical components of the performance and safety assessment of deep geological repositories for nuclear waste. In the short term, an excavation damaged zone (EDZ) tends to develop due to the redistribution of stresses around the underground openings. The EDZ is associated with an increase in hydraulic conductivity of several orders of magnitude. In argillaceous rocks, sealing mechanisms ultimately lead to a partial reduction in the effective hydraulic conductivity of the EDZ with time. The goal of this study is to strengthen the understanding of the phenomena involved in the EDZ formation and sealing in Opalinus Clay, an indurated claystone currently being assessed as a host rock for a geological repository in Switzerland. To achieve this goal, hybrid finite-discrete element method (FDEM) simulations are performed. With its explicit consideration of fracturing processes, FDEM modeling is applied to the HG-A experiment, an in situ test carried out at the Mont Terri underground rock laboratory to investigate the hydro-mechanical response of a backfilled and sealed microtunnel. A quantitative simulation of the EDZ formation process around the microtunnel is first carried out, and the numerical results are compared with field observations. Then, the re-compression of the EDZ under the effect of a purely mechanical loading, capturing the increase of swelling pressure from the backfill onto the rock, is considered. The simulation results highlight distinctive rock failure kinematics due to the bedded structure of the rock mass. Also, fracture termination is simulated at the intersection with a pre-existing discontinuity, representing a fault plane oblique to the bedding orientation. Simulation of the EDZ re-compression indicates an overall reduction of the total fracture area as a function of the applied pressure, with locations of ineffective sealing associated with self
The Validity of Quasi-Steady-State Approximations in Discrete Stochastic Simulations
Kim, Jae Kyoung; Josić, Krešimir; Bennett, Matthew R.
2014-01-01
In biochemical networks, reactions often occur on disparate timescales and can be characterized as either fast or slow. The quasi-steady-state approximation (QSSA) utilizes timescale separation to project models of biochemical networks onto lower-dimensional slow manifolds. As a result, fast elementary reactions are not modeled explicitly, and their effect is captured by nonelementary reaction-rate functions (e.g., Hill functions). The accuracy of the QSSA applied to deterministic systems depends on how well timescales are separated. Recently, it has been proposed to use the nonelementary rate functions obtained via the deterministic QSSA to define propensity functions in stochastic simulations of biochemical networks. In this approach, termed the stochastic QSSA, fast reactions that are part of nonelementary reactions are not simulated, greatly reducing computation time. However, it is unclear when the stochastic QSSA provides an accurate approximation of the original stochastic simulation. We show that, unlike the deterministic QSSA, the validity of the stochastic QSSA does not follow from timescale separation alone, but also depends on the sensitivity of the nonelementary reaction rate functions to changes in the slow species. The stochastic QSSA becomes more accurate when this sensitivity is small. Different types of QSSAs result in nonelementary functions with different sensitivities, and the total QSSA results in less sensitive functions than the standard or the prefactor QSSA. We prove that, as a result, the stochastic QSSA becomes more accurate when nonelementary reaction functions are obtained using the total QSSA. Our work provides an apparently novel condition for the validity of the QSSA in stochastic simulations of biochemical reaction networks with disparate timescales. PMID:25099817
Effective mobility of dislocations from systematic coarse-graining
NASA Astrophysics Data System (ADS)
Kooiman, M.; Hütter, M.; Geers, MGD
2015-06-01
The dynamics of large amounts of dislocations governs the plastic response of crystalline materials. In this contribution we discuss the relation between the mobility of discrete dislocations and the resulting flow rule for coarse-grained dislocation densities. The mobilities used in literature on these levels are quite different, for example in terms of their intrinsic the stress dependence. To establish the relation across the scales, we have derived the macroscopic evolution equations of dislocation densities from the equations of motion of individual dislocations by means of systematic coarse-graining. From this, we can identify a memory kernel relating the driving force and the flux of dislocations. This kernel can be considered as an effective macroscopic mobility with two contributions; a direct contribution related to the overdamped motion of individual dislocations, and an emergent contribution that arises from time correlations of fluctuations in the Peach-Koehler force. Scaling analysis shows that the latter contribution is dominant for dislocations in metals at room temperature. We also discuss several concerns related to the separation of timescales.
Mesoscale modeling of dislocations in molecular crystals
NASA Astrophysics Data System (ADS)
Lei, Lei; Koslowski, Marisol
2011-02-01
Understanding the inelastic deformation of molecular crystals is of fundamental importance to the modeling of the processing of drugs in the pharmaceutical industry as well as to the initiation of detonation in high energy density materials. In this work, we present dislocation dynamics simulations of the deformation of two molecular crystals of interest in the pharmaceutical industry, sucrose and paracetamol. The simulations calculate the yield stress of sucrose and paracetamol in good agreement with experimental observation and predict the anisotropy in the mechanical response observed in these materials. Our results show that dislocation dynamics is an effective tool to study plastic deformation in molecular crystals.
Kinik, H; Oktay, O; Arikan, M; Mergen, E
1999-01-01
We report a medial subtalar dislocation without fracture in an eighteen year old male injured during basketball game. He was successfully treated with closed reduction and cast immobilization. At one year follow-up he was symptomless.
Improving Customer Waiting Time at a DMV Center Using Discrete-Event Simulation
NASA Technical Reports Server (NTRS)
Arnaout, Georges M.; Bowling, Shannon
2010-01-01
Virginia's Department of Motor Vehicles (DMV) serves a customer base of approximately 5.6 million licensed drivers and ID card holders and 7 million registered vehicle owners. DMV has more daily face-to-face contact with Virginia's citizens than any other state agency [1]. The DMV faces a major difficulty in keeping up with the excessively large customers' arrival rate. The consequences are queues building up, stretching out to the entrance doors (and sometimes even outside) and customers complaining. While the DMV state employees are trying to serve at their fastest pace, the remarkably large queues indicate that there is a serious problem that the DMV faces in its services, which must be dealt with rapidly. Simulation is considered as one of the best tools for evaluating and improving complex systems. In this paper, we use it to model one of the DMV centers located in Norfolk, VA. The simulation model is modeled in Arena 10.0 from Rockwell systems. The data used is collected from experts of the DMV Virginia headquarter located in Richmond. The model created was verified and validated. The intent of this study is to identify key problems causing the delays at the DMV centers and suggest possible solutions to minimize the customers' waiting time. In addition, two tentative hypotheses aiming to improve the model's design are tested and validated.
Auvray, Roman; Ernoult, Augustin; Fabre, Benoît; Lagrée, Pierre-Yves
2014-07-01
This paper presents two models of sound production in flute-like instruments that allow time-domain simulations. The models are based on different descriptions of the jet flow within the window of the instrument. The jet-drive model depicts the jet by its transverse perturbation that interacts with the labium to produce sound. The discrete-vortex model depicts the jet as two independent shear layers along which vortices are convected and interact with the acoustic field within the window. The limit of validity between both models is usually discussed according to the aspect ratio of the jet W/h, with W the window length and h the flue channel height. The present simulations, compared with experimental data gathered on a recorder, allow to extend the aspect ratio criterion to the notion of dynamic aspect ratio defined as λ/h where λ is the hydrodynamic wavelength that now accounts for geometrical properties, such as W/h, as well as for dynamic properties, such as the Strouhal number. The two models are found to be applicable over neighboring values of geometry and blowing pressure. PMID:24993223
Auvray, Roman; Ernoult, Augustin; Fabre, Benoît; Lagrée, Pierre-Yves
2014-07-01
This paper presents two models of sound production in flute-like instruments that allow time-domain simulations. The models are based on different descriptions of the jet flow within the window of the instrument. The jet-drive model depicts the jet by its transverse perturbation that interacts with the labium to produce sound. The discrete-vortex model depicts the jet as two independent shear layers along which vortices are convected and interact with the acoustic field within the window. The limit of validity between both models is usually discussed according to the aspect ratio of the jet W/h, with W the window length and h the flue channel height. The present simulations, compared with experimental data gathered on a recorder, allow to extend the aspect ratio criterion to the notion of dynamic aspect ratio defined as λ/h where λ is the hydrodynamic wavelength that now accounts for geometrical properties, such as W/h, as well as for dynamic properties, such as the Strouhal number. The two models are found to be applicable over neighboring values of geometry and blowing pressure.
Burgner, Jessica; Kahrs, Lüder Alexander; Raczkowsky, Jörg; Wörn, Heinz
2009-01-01
Material processing using laser became a widely used method especially in the scope of industrial automation. The systems are mostly based on a precise model of the laser process and the according parameterization. Beside the industrial use the laser as an instrument to treat human tissue has become an integral part in medicine as well. Human tissue as an inhomogeneous material to process, poses the question of how to determine a model, which reflects the interaction processes with a specific laser.Recently it could be shown that the pulsed CO2 laser is suitable to ablate bony and cartilage tissue. Until now this thermo-mechanical bone ablation is not characterized as a discrete process. In order to plan and simulate the ablation process in the correct level of detail, the parameterization is indispensable. We developed a planning and simulation environment, determined parameters by confocal measurements of bony specimen and use these results to transfer planned cutting trajectories into a pulse sequence and corresponding robot locations.
Exploring the limit of dislocation based plasticity in nanostructured metals.
Hughes, D A; Hansen, N
2014-04-01
A twofold decrease to an unexplored scale of 5 nm was produced in Cu by applying a large sliding load in liquid nitrogen. Statistical and universal scaling analyses of deformation induced high angle boundaries, dislocation boundaries, and individual dislocations observed by high resolution electron microscopy reveal that dislocation processes still dominate. Dislocation based plasticity continues far below the transition suggested by experiment and molecular dynamics simulations, with a limit below 5 nm. Very high strength metals may emerge based on this enhanced structural refinement. PMID:24745438
Mobility of edge dislocations in stressed iron crystals during irradiation
Korchuganov, A. V. Zolnikov, K. P.; Kryzhevich, D. S.; Chernov, V. M.; Psakhie, S. G.
2015-10-27
The behavior of a/2(111)(110) edge dislocations in iron in shear loading and irradiation conditions was studied by means of molecular dynamics simulation. Edge dislocations were exposed to shock waves formed by atomic displacement cascades of different energies. It was shown that starting from a certain threshold amplitude shock waves cause displacement of edge dislocations in the loaded samples. Calculations showed that the larger the shear load and the amplitude of the shock wave, the greater the displacement of dislocations in the crystallite.
Acute traumatic patellar dislocation.
Duthon, V B
2015-02-01
Inaugural traumatic patellar dislocation is most often due to trauma sustained during physical or sports activity. Two-thirds of acute patellar dislocations occur in young active patients (less than 20 years old). Non-contact knee sprain in flexion and valgus is the leading mechanism in patellar dislocation, accounting for as many as 93% of all cases. The strong displacement of the patella tears the medial stabilizing structures, and notably the medial patellofemoral ligament (MPFL), which is almost always injured in acute patellar dislocation, most frequently at its femoral attachment. Lateral patellar glide can be assessed with the knee in extension or 20° flexion. Displacement by more than 50% of the patellar width is considered abnormal and may induce apprehension. Plain X-ray and CT are mandatory to diagnose bony risk factors for patellar dislocation, such as trochlear dysplasia or increased tibial tubercle-trochlear groove distance (TT-TG), and plan correction. MRI gives information on cartilage and capsulo-ligamentous status for treatment planning: free bodies or osteochondral fracture have to be treated surgically. If patellar dislocation occurs in an anatomically normal knee and osteochondral fracture is ruled out on MRI, non-operative treatment is usually recommended.
Forest biomass supply logistics for a power plant using the discrete-event simulation approach
Mobini, Mahdi; Sowlati, T.; Sokhansanj, Shahabaddine
2011-04-01
This study investigates the logistics of supplying forest biomass to a potential power plant. Due to the complexities in such a supply logistics system, a simulation model based on the framework of Integrated Biomass Supply Analysis and Logistics (IBSAL) is developed in this study to evaluate the cost of delivered forest biomass, the equilibrium moisture content, and carbon emissions from the logistics operations. The model is applied to a proposed case of 300 MW power plant in Quesnel, BC, Canada. The results show that the biomass demand of the power plant would not be met every year. The weighted average cost of delivered biomass to the gate of the power plant is about C$ 90 per dry tonne. Estimates of equilibrium moisture content of delivered biomass and CO2 emissions resulted from the processes are also provided.
NASA Astrophysics Data System (ADS)
Weiss, C. J.; Schultz, A.
2011-12-01
The high computational cost of the forward solution for modeling low-frequency electromagnetic induction phenomena is one of the primary impediments against broad-scale adoption by the geoscience community of exploration techniques, such as magnetotellurics and geomagnetic depth sounding, that rely on fast and cheap forward solutions to make tractable the inverse problem. As geophysical observables, electromagnetic fields are direct indicators of Earth's electrical conductivity - a physical property independent of (but in some cases correlative with) seismic wavespeed. Electrical conductivity is known to be a function of Earth's physiochemical state and temperature, and to be especially sensitive to the presence of fluids, melts and volatiles. Hence, electromagnetic methods offer a critical and independent constraint on our understanding of Earth's interior processes. Existing methods for parallelization of time-harmonic electromagnetic simulators, as applied to geophysics, have relied heavily on a combination of strategies: coarse-grained decompositions of the model domain; and/or, a high-order functional decomposition across spectral components, which in turn can be domain-decomposed themselves. Hence, in terms of scaling, both approaches are ultimately limited by the growing communication cost as the granularity of the forward problem increases. In this presentation we examine alternate parallelization strategies based on OpenMP shared-memory parallelization and CUDA-based GPU parallelization. As a test case, we use two different numerical simulation packages, each based on a staggered Cartesian grid: FDM3D (Weiss, 2006) which solves the curl-curl equation directly in terms of the scattered electric field (available under the LGPL at www.openem.org); and APHID, the A-Phi Decomposition based on mixed vector and scalar potentials, in which the curl-curl operator is replaced operationally by the vector Laplacian. We describe progress made in modifying the code to
NASA Astrophysics Data System (ADS)
Baran, Oleh; Ertas, Deniz; Halsey, Thomas; Zhou, Fuping
2007-03-01
Using three-dimensional molecular dynamics simulations, we study steady gravity-driven flows of frictional inelastic spheres of diameter d and density ρg down an incline, interacting through two-body lubrication forces in addition to granular contact forces. Scaling arguments suggest that, in 3D, these forces constitute the dominant perturbation of an interstitial fluid for small Reynolds number Re and low fluid densityρ. Two important parameters that characterize the strength of the lubrication forces are fluid viscosity and grain roughness. We observe that incline flows with lubrication forces exhibit a packing density that decreases with increasing distance from the surface. As the incline angle is increased, this results in a severely dilated basal layer that looks like ``hydroplaning'' similar to that observed in geological subaqueous debris flows. This is surprising since the model explicitly disallows any buildup of fluid pressure in the base of the flow, and suggests that hydroplaning might have other contributing factors besides this traditional explanation. The local packing density is still determined by the dimensionless strain rate I≡γ1ptd√ρg/p , where p is the average normal stress, obeying a ``dilatancy law'' similar to dry granular flows.
Discrete simulation of dense flows of polyhedral grains down a rough inclined plane.
Azéma, Emilien; Descantes, Yannick; Roquet, Nicolas; Roux, Jean-Noël; Chevoir, François
2012-09-01
The influence of grain angularity on the properties of dense flows down a rough inclined plane are investigated. Three-dimensional numerical simulations using the nonsmooth contact dynamics method are carried out with both spherical (rounded) and polyhedral (angular) grain assemblies. Both sphere and polyhedra assemblies abide by the flow start and stop laws, although much higher tilt angle values are required to trigger polyhedral grain flow. In the dense permanent flow regime, both systems show similarities in the bulk of the material (away from the top free surface and the substrate), such as uniform values of the solid fraction, inertial number and coordination number, or linear dependency of the solid fraction and effective friction coefficient with the inertial number. However, discrepancies are also observed between spherical and polyhedral particle flows. A dead (or nearly arrested) zone appears in polyhedral grain flows close to the rough bottom surface, reflected by locally concave velocity profiles, locally larger coordination number and solid fraction values, smaller inertial number values. This dead zone disappears for smooth bottom surfaces. In addition, unlike sphere assemblies, polyhedral grain assemblies exhibit significant normal stress differences, which increase close to the substrate.
NASA Astrophysics Data System (ADS)
Jiptner, Karolin; Gao, Bing; Harada, Hirofumi; Miyamura, Yoshiji; Fukuzawa, Masayuki; Kakimoto, Koichi; Sekiguchi, Takashi
2014-12-01
This paper presents the limitation of the cast technique for silicon growth and the obstacle to reduce the dislocation density below 103 cm-2. The thermal stress induced dislocation density, independent of other dislocation sources, is determined and the result suggests that local dislocation densities as high as 104 cm-2 are readily introduced alone in the cooling period of the crystal growth. Areas of high residual strain and dislocation densities are identified and presented. The experimental results are correlated with numerical simulation based on a three-dimensional Haasen-Alexander-Sumino (HAS) model. The dislocation introduction is caused by an activation of different slip systems in different ingot areas.
NASA Technical Reports Server (NTRS)
Morgan, Julia K.; McGovern, Patrick J.
2005-01-01
We have carried out two-dimensional particle dynamics simulations of granular piles subject to frictional Coulomb failure criteria to gain a first-order understanding of different modes of gravitational deformation within volcanoes. Under uniform basal and internal strength conditions, granular piles grow self-similarly, developing distinctive stratigraphies, morphologies, and structures. Piles constructed upon cohesive substrates exhibit particle avalanching, forming outward dipping strata and angle of repose slopes. Systematic decreases in basal strength lead to progressively deeper and steeper internal detachment faults and slip along a basal decollement; landslide forms grade from shallow slumps to deep-seated landslide and, finally, to axial subsidence and outward flank displacements, or volcanic spreading. Surface slopes decrease and develop concave up morphologies with decreasing decollement strength; depositional layers tilt progressively inward. Spatial variations in basal strength cause lateral transitions in pile structure, stratigraphy, and morphology. This approximation of volcanoes as Coulomb granular piles reproduces the richness of deformational structures and surface morphologies in many volcanic settings. The gentle slopes of Hawaiian volcanoes and Olympus Mons on Mars suggest weak basal decollements that enable volcanic spreading. High-angle normal faults, favored above weak decollements, are interpreted in both settings and may explain catastrophic sector collapse in Hawaii and broad aureole deposits surrounding Olympus Mons. In contrast, steeper slopes and shallow detachment faults predominate in the Canary Islands, thought to lack a weak decollement, favoring smaller, more frequent slope failures than predicted for Hawaii. The numerical results provide a useful predictive tool for interpreting dynamic behavior and associated geologic hazards of active volcanoes.
NASA Astrophysics Data System (ADS)
Zeeb, Conny; Frühwirt, Thomas; Konietzky, Heinz
2015-04-01
Key to a successful exploitation of deep geothermal reservoirs in a petrothermal environment is the hydraulic stimulation of the host rock to increase permeability. The presented research investigates the fracture propagation and interaction during hydraulic stimulation of multiple fractures in a highly anisotropic stress field. The presented work was conducted within the framework of the OPTIRISS project, which is a cooperation of industry partners and universities in Thuringia and Saxony (Federal States of Germany) and was funded by the European Fond for Regional Development. One objective was the design optimization of the subsurface geothermal heat exchanger (SGHE) by means of numerical simulations. The presented simulations were conducted applying 3DEC (Itasca™), a software tool based on the discrete element method. The simulation results indicate that the main direction of fracture propagation is towards lower stresses and thus towards the biosphere. Therefore, barriers might be necessary to limit fracture propagation to the designated geological formation. Moreover, the hydraulic stimulation significantly alters the stresses in the vicinity of newly created fractures. Especially the change of the minimum stress component affects the hydraulic stimulation of subsequent fractures, which are deflected away from the previously stimulated fractures. This fracture deflection can render it impossible to connect all fractures with a second borehole for the later production. The results of continuative simulations indicate that a fracture deflection cannot be avoided completely. Therefore, the stage alignment was modified to minimize fracture deflection by varying (1) the pauses between stages, (2) the spacing's between adjacent stages, and (3) the angle between stimulation borehole and minimum stress component. An optimum SGHE design, which implies that all stimulated fractures are connected to the production borehole, can be achieved by aligning the stimulation
The Tsaoling 1941 Landslide, New Insight of Numerical Simulation of Discrete Element Model
NASA Astrophysics Data System (ADS)
Tang, C.-L.; Hu, J.-C.; Lin, M.-L.
2009-04-01
motion to each particle, a force-displacement law to each contact, and a constant updating of wall positions. The physical properties of the particles in the model can be traced in time dominant (i.e. velocity, displacement, force, and stress). During the simulating, we can get the variation of physical properties, so the inter-block change of displacement, force, and stress could be monitored. After the seismic shaking, the result of the PFC model can be divided into three portions, upper (thick), middle (transitional) and lower (thin). The shear displacements of the three parts on the sliding plane are not agreement. The displacement of the lower part block is large than the upper and middle part of the blocks. The shear displacement of middle part is between upper and lower part. During the shaking of the earthquake, the different parts in the block collide with each other, and the upper part of the block was hit back and stayed in origin position or slid a short distance, but the lower part of the block was hit down by the upper block. The collision pushed down a certain length to the lower part of the block. The shear length just lost the strength of the sliding plane and induced the landslide during the 1941 earthquake. The upper part of the block stayed on the slope but revealed unstable. Eight months later, the upper part of the block slid down was induced by a 700 mm downpour in three days.
NASA Astrophysics Data System (ADS)
Jäger, Sebastian; Pickett, Anthony; Middendorf, Peter
2016-04-01
Laminated composites can undergo complex damage mechanisms when subjected to transverse impact. For unidirectional laminates it is well recognized that delamination failure usually initiates via intra-ply shear cracks that run parallel to the fibres. These cracks extend to the interface of adjacent orthogonal plies, where they are either stopped, or propagate further as inter-ply delamination cracks. These mechanisms largely determine impact energy absorption and post-delamination bending stiffness of the laminate. Important load transfer mechanisms will occur that may lead to fibre failure and ultimate rupture of the laminate. In recent years most Finite Element (FE) models to predict delamination usually stack layers of ply elements with interface elements to represent inter-ply stiffness and treat possible delamination. The approach is computationally efficient and does give some estimate of delamination zones and damaged laminate bending stiffness. However, these models do not properly account for coupled intra-ply shear failure and delamination crack growth, and therefore cannot provide accurate results on crack initiation and propagation. An alternative discrete meso-scale FE model is presented that accounts for this coupling, which is validated against common delamination tests and impact delamination from the Compression After Impact (CAI) test. Ongoing research is using damage prediction from the CAI simulation as a basis for residual strength analysis, which will be the published in future work.
NASA Astrophysics Data System (ADS)
Pineiro Orioli, Asier; Berges, Juergen; Signoles, Adrien; Schempp, Hanna; Whitlock, Shannon; Weidemueller, Matthias; Safavi-Naini, Arghavan; Wall, Michael; Schachenmayer, Johannes; Rey, Ana Maria
2016-05-01
Accurate description of the dynamics of quantum spin models is a theoretically challenging problem with widespread applications ranging from condensed matter to high-energy physics. Furthermore recent experimental progress in AMO experiments allows for the physical realization of these models in a variety of setups, such as Rydberg systems and trapped ion experiments, with an unprecedented degree of control and flexibility. Therefore, it is vital to develop efficient theoretical methods capable of simulating the many-body dynamics of such systems. In this work, we employ and extend the recently developed discrete Truncated Wigner Approximation (dTWA), an approximation based on the phase space description of quantum mechanics, to compute the dynamics of two types of spin models: the long-range XY model, which can be realized with Rydberg atoms, and a coupled spin-boson model, which is relevant to trapped ion experiments. Comparisons to experimental results and to available exact solutions to benchmark the method show that the dTWA is capable of capturing important features of the spin evolution and can also help uncovering some underlying non-equilibrium processes.
NASA Astrophysics Data System (ADS)
Guo, Liancheng; Morita, Koji; Tagami, Hirotaka; Tobita, Yoshiharu
2014-06-01
The postulated core disruptive accidents (CDAs) are regarded as particular difficulties in the safety analysis of liquid-metal fast reactors (LMFRs). In CDAs, the motions and interactions of solid particles, such as refrozen fuels, disrupted pellets, etc., not only dominate fundamental behaviors of multiphase flows, but also drastically influence the process of CDAs. The fast reactor safety analysis code, SIMMER-IV, which is a 3D, multi-velocity-field, multiphase, multicomponent, Eulerian, fluid dynamics code coupled with a fuel-pin model and a space- and energy-dependent neutron kinetics model, was successfully applied to a series of CDA assessments. However, strong interactions among solid particles as well as particle characteristics in multiphase flows with rich solid particles were not taken into consideration for fluid-dynamics models of SIMMER-IV. In this article, a hybrid method for multiphase flow analysis is developed by coupling the discrete element method (DEM) with the multi-fluid model of SIMMER-IV. In the coupling algorithm, motions of liquid and gas phases are solved by a time-factorization (time-splitting) method. For the solid phases, contacts among particles and interactions with fluid phases are considered through DEM. Numerical simulations of dam-break behavior with rich solid particles show reasonable agreements with corresponding experimental results. It is expected that SIMMER-IV coupled with DEM could provide a promising and useful computational tool for complicated multiphase-flow phenomena with high concentration of solid particles.
2014-01-01
Locomotion over deformable substrates is a common occurrence in nature. Footprints represent sedimentary distortions that provide anatomical, functional, and behavioral insights into trackmaker biology. The interpretation of such evidence can be challenging, however, particularly for fossil tracks recovered at bedding planes below the originally exposed surface. Even in living animals, the complex dynamics that give rise to footprint morphology are obscured by both foot and sediment opacity, which conceals animal–substrate and substrate–substrate interactions. We used X-ray reconstruction of moving morphology (XROMM) to image and animate the hind limb skeleton of a chicken-like bird traversing a dry, granular material. Foot movement differed significantly from walking on solid ground; the longest toe penetrated to a depth of ∼5 cm, reaching an angle of 30° below horizontal before slipping backward on withdrawal. The 3D kinematic data were integrated into a validated substrate simulation using the discrete element method (DEM) to create a quantitative model of limb-induced substrate deformation. Simulation revealed that despite sediment collapse yielding poor quality tracks at the air–substrate interface, subsurface displacements maintain a high level of organization owing to grain–grain support. Splitting the substrate volume along “virtual bedding planes” exposed prints that more closely resembled the foot and could easily be mistaken for shallow tracks. DEM data elucidate how highly localized deformations associated with foot entry and exit generate specific features in the final tracks, a temporal sequence that we term “track ontogeny.” This combination of methodologies fosters a synthesis between the surface/layer-based perspective prevalent in paleontology and the particle/volume-based perspective essential for a mechanistic understanding of sediment redistribution during track formation. PMID:25489092
Falkingham, Peter L; Gatesy, Stephen M
2014-12-23
Locomotion over deformable substrates is a common occurrence in nature. Footprints represent sedimentary distortions that provide anatomical, functional, and behavioral insights into trackmaker biology. The interpretation of such evidence can be challenging, however, particularly for fossil tracks recovered at bedding planes below the originally exposed surface. Even in living animals, the complex dynamics that give rise to footprint morphology are obscured by both foot and sediment opacity, which conceals animal-substrate and substrate-substrate interactions. We used X-ray reconstruction of moving morphology (XROMM) to image and animate the hind limb skeleton of a chicken-like bird traversing a dry, granular material. Foot movement differed significantly from walking on solid ground; the longest toe penetrated to a depth of ∼5 cm, reaching an angle of 30° below horizontal before slipping backward on withdrawal. The 3D kinematic data were integrated into a validated substrate simulation using the discrete element method (DEM) to create a quantitative model of limb-induced substrate deformation. Simulation revealed that despite sediment collapse yielding poor quality tracks at the air-substrate interface, subsurface displacements maintain a high level of organization owing to grain-grain support. Splitting the substrate volume along "virtual bedding planes" exposed prints that more closely resembled the foot and could easily be mistaken for shallow tracks. DEM data elucidate how highly localized deformations associated with foot entry and exit generate specific features in the final tracks, a temporal sequence that we term "track ontogeny." This combination of methodologies fosters a synthesis between the surface/layer-based perspective prevalent in paleontology and the particle/volume-based perspective essential for a mechanistic understanding of sediment redistribution during track formation.
NASA Astrophysics Data System (ADS)
Amghar, A.; Idrissi-Saba, H.; Saba, A.; Djafari-Rouhani, M.; Gué, A. M.; Estève, D.
Using the Monte Carlo technique, we have developed a model for the Atomic Scale Simulation of the formation of extended defects under irradiation by means of a personal computer. Three types of reactions are assumed to take place: vacancy-interstitial recombination, association of point defects to form a new extended defect, point defect-extended defect reaction leading to the growth of extended defects. Periodic boundary conditions are used to simulate an infinite lattice and the surface effect is not considered. The results are compared with those obtained by using the chemical rate theory and with experimental data on CdTe. It is shown that atomic scale simulation may leads to microscopic results that cannot be reached by solving the usual sets of equations. In particular, the spatial distribution of dislocation loops, in agreement with TEM experimental observations, and the indications about the distribution of vacancies around the dislocation loops. It is also shown that a strong correlation exists between the relative positions of extended defects and point defects and that they influence one another.
NASA Astrophysics Data System (ADS)
Lisjak, A.; Liu, Q.; Zhao, Q.; Mahabadi, O. K.; Grasselli, G.
2013-10-01
Stress waves, known as acoustic emissions (AEs), are released by localized inelastic deformation events during the progressive failure of brittle rocks. Although several numerical models have been developed to simulate the deformation and damage processes of rocks, such as non-linear stress-strain behaviour and localization of failure, only a limited number have been capable of providing quantitative information regarding the associated seismicity. Moreover, the majority of these studies have adopted a pseudo-static approach based on elastic strain energy dissipation that completely disregards elastodynamic effects. This paper describes a new AE modelling technique based on the combined finite-discrete element method (FEM/DEM), a numerical tool that simulates material failure by explicitly considering fracture nucleation and propagation in the modelling domain. Given the explicit time integration scheme of the solver, stress wave propagation and the effect of radiated seismic energy can be directly captured. Quasi-dynamic seismic information is extracted from a FEM/DEM model with a newly developed algorithm based on the monitoring of internal variables (e.g. relative displacements and kinetic energy) in proximity to propagating cracks. The AE of a wing crack propagation model based on this algorithm are cross-analysed by traveltime inversion and energy estimation from seismic recordings. Results indicate a good correlation of AE initiation times and locations, and scaling of energies, independently calculated with the two methods. Finally, the modelling technique is validated by simulating a laboratory compression test on a granite sample. The micromechanical parameters of the heterogeneous model are first calibrated to reproduce the macroscopic stress-strain response measured during standard laboratory tests. Subsequently, AE frequency-magnitude statistics, spatial clustering of source locations and the evolution of AE rate are investigated. The distribution of
NASA Astrophysics Data System (ADS)
Rezakhani, Roozbeh; Cusatis, Gianluca
2016-03-01
Discrete fine-scale models, in the form of either particle or lattice models, have been formulated successfully to simulate the behavior of quasi-brittle materials whose mechanical behavior is inherently connected to fracture processes occurring in the internal heterogeneous structure. These models tend to be intensive from the computational point of view as they adopt an "a priori" discretization anchored to the major material heterogeneities (e.g. grains in particulate materials and aggregate pieces in cementitious composites) and this hampers their use in the numerical simulations of large systems. In this work, this problem is addressed by formulating a general multiple scale computational framework based on classical asymptotic analysis and that (1) is applicable to any discrete model with rotational degrees of freedom; and (2) gives rise to an equivalent Cosserat continuum. The developed theory is applied to the upscaling of the Lattice Discrete Particle Model (LDPM), a recently formulated discrete model for concrete and other quasi-brittle materials, and the properties of the homogenized model are analyzed thoroughly in both the elastic and the inelastic regime. The analysis shows that the homogenized micropolar elastic properties are size-dependent, and they are functions of the RVE size and the size of the material heterogeneity. Furthermore, the analysis of the homogenized inelastic behavior highlights issues associated with the homogenization of fine-scale models featuring strain-softening and the related damage localization. Finally, nonlinear simulations of the RVE behavior subject to curvature components causing bending and torsional effects demonstrate, contrarily to typical Cosserat formulations, a significant coupling between the homogenized stress-strain and couple-curvature constitutive equations.
Vanniyasingam, Thuva; Cunningham, Charles E; Foster, Gary; Thabane, Lehana
2016-01-01
Objectives Discrete choice experiments (DCEs) are routinely used to elicit patient preferences to improve health outcomes and healthcare services. While many fractional factorial designs can be created, some are more statistically optimal than others. The objective of this simulation study was to investigate how varying the number of (1) attributes, (2) levels within attributes, (3) alternatives and (4) choice tasks per survey will improve or compromise the statistical efficiency of an experimental design. Design and methods A total of 3204 DCE designs were created to assess how relative design efficiency (d-efficiency) is influenced by varying the number of choice tasks (2–20), alternatives (2–5), attributes (2–20) and attribute levels (2–5) of a design. Choice tasks were created by randomly allocating attribute and attribute level combinations into alternatives. Outcome Relative d-efficiency was used to measure the optimality of each DCE design. Results DCE design complexity influenced statistical efficiency. Across all designs, relative d-efficiency decreased as the number of attributes and attribute levels increased. It increased for designs with more alternatives. Lastly, relative d-efficiency converges as the number of choice tasks increases, where convergence may not be at 100% statistical optimality. Conclusions Achieving 100% d-efficiency is heavily dependent on the number of attributes, attribute levels, choice tasks and alternatives. Further exploration of overlaps and block sizes are needed. This study's results are widely applicable for researchers interested in creating optimal DCE designs to elicit individual preferences on health services, programmes, policies and products. PMID:27436671
Behavior of dislocations in silicon
Sumino, Koji
1995-08-01
A review is given of dynamic behavior of dislocations in silicon on the basis of works of the author`s group. Topics taken up are generation, motion and multiplication of dislocations as affected by oxygen impurities and immobilization of dislocations due to impurity reaction.
Congenital hip dislocation (image)
... by a blow, fall, or other trauma, a dislocation can also occur from birth. The cause is unknown but genetic factors may play a role. Problems resulting from very mild developmental dysplasia of the hip may not become apparent until the person is ...
ERIC Educational Resources Information Center
1988
Due to the severe economic decline in the automobile manufacturing industry in southeastern Michigan, a Dislocated Workers Program has been developed through the partnership of the Flint Area Chamber of Commerce, three community colleges, the National Center for Research in Vocational Education, the Michigan State Department of Education, the…
Dorsal radiocarpal fracture dislocation.
Tanzer, T L; Horne, J G
1980-11-01
A case of a rare radiocarpal fracture dislocation in a 17-year-old girl, with persisting loss of radiocarpal joint space following reduction under hematoma block, is described. The wrist joint was exposed, and two osteochondral fragments were rotated 90 degrees and secured with 2.7-mm AO screws. Satisfactory healing followed 3 months postinjury.
Plastic dislocation motion via nonequilibrium molecular and continuum dynamics
Hoover, W.G.; Ladd, A.J.C.; Hoover, N.E.
1980-09-29
The classical two-dimensional close-packed triangular lattice, with nearest-neighbor spring forces, is a convenient standard material for the investigation of dislocation motion and plastic flow. Two kinds of calculations, based on this standard material, are described here: (1) Molecular Dynamics simulations, incorporating adiabatic strains described with the help of Doll's Tensor, and (2) Continuum Dynamics simulations, incorporating periodic boundaries and dislocation interaction through stress-field superposition.
NASA Astrophysics Data System (ADS)
Lu, C.; Tang, C.; Hu, J.; Chan, Y.; Chi, C.
2011-12-01
The subtropical climate and annual average about four typhoons, combined with frequent earthquakes trigger the landslide hazards in mountainous area in Taiwan. The potential Lushan landslide area is located at a famous hotspring district of Nantou County in central Taiwan which slides frequently due to heavy rainfall during pouring rain or typhoon seasons. Lushan landslide demonstrates a typical deep-seated (up to 80 meters) creep deformation of a slate rock slope with high dip angles. Under the weathering effects, the slide surface is currently extending to the lower slope was formed by the coalescing of the joints on the upper eastern slope as well as the interface between the sandy slate and the slate on the upper western slope. In this study, we simulate the process of Lushan landslide by using PFC3D, which is conducted by adopting the 3D granular discrete element method. In this simulation, we assume the whole sliding block as an inhomogeneous layer of weaken slate. We extrapolate the slip plane depth according to the result of borehole, TDR and RIF profiles. The main landslide area is about 18 hectares and the volume is about 9 million cubic meters, which is filled with 30 thousand ball elements. The topography is represented by 25,620 wall elements based on the 5m digital elevation model. We set 9 monitoring balls on surface to monitor the velocity and run-out path. According to the field work, we defined the weak planes by the strike and dip of cleavage and joint. From our results, the run-out zone is about 40 hectares. The debris will cover whole Lushan hotspring district in 20 seconds and all rock mass will almost stop after 150 seconds. The predicted maximum velocity is about 40m/s. According to the velocity profile, we can see three and four times accelerations from monitored particles. The collision of particles during sliding and complex terrain explains the fluctuation of velocity profile with time. The numerical results of this study will provide
Stamatakos, Georgios S.; Dionysiou, Dimitra D.
2009-01-01
The tremendous rate of accumulation of experimental and clinical knowledge pertaining to cancer dictates the development of a theoretical framework for the meaningful integration of such knowledge at all levels of biocomplexity. In this context our research group has developed and partly validated a number of spatiotemporal simulation models of in vivo tumour growth and in particular tumour response to several therapeutic schemes. Most of the modeling modules have been based on discrete mathematics and therefore have been formulated in terms of rather complex algorithms (e.g. in pseudocode and actual computer code). However, such lengthy algorithmic descriptions, although sufficient from the mathematical point of view, may render it difficult for an interested reader to readily identify the sequence of the very basic simulation operations that lie at the heart of the entire model. In order to both alleviate this problem and at the same time provide a bridge to symbolic mathematics, we propose the introduction of the notion of hypermatrix in conjunction with that of a discrete operator into the already developed models. Using a radiotherapy response simulation example we demonstrate how the entire model can be considered as the sequential application of a number of discrete operators to a hypermatrix corresponding to the dynamics of the anatomic area of interest. Subsequently, we investigate the operators’ commutativity and outline the “summarize and jump” strategy aiming at efficiently and realistically address multilevel biological problems such as cancer. In order to clarify the actual effect of the composite discrete operator we present further simulation results which are in agreement with the outcome of the clinical study RTOG 83–02, thus strengthening the reliability of the model developed. PMID:20011462
Stamatakos, Georgios S; Dionysiou, Dimitra D
2009-01-01
The tremendous rate of accumulation of experimental and clinical knowledge pertaining to cancer dictates the development of a theoretical framework for the meaningful integration of such knowledge at all levels of biocomplexity. In this context our research group has developed and partly validated a number of spatiotemporal simulation models of in vivo tumour growth and in particular tumour response to several therapeutic schemes. Most of the modeling modules have been based on discrete mathematics and therefore have been formulated in terms of rather complex algorithms (e.g. in pseudocode and actual computer code). However, such lengthy algorithmic descriptions, although sufficient from the mathematical point of view, may render it difficult for an interested reader to readily identify the sequence of the very basic simulation operations that lie at the heart of the entire model. In order to both alleviate this problem and at the same time provide a bridge to symbolic mathematics, we propose the introduction of the notion of hypermatrix in conjunction with that of a discrete operator into the already developed models. Using a radiotherapy response simulation example we demonstrate how the entire model can be considered as the sequential application of a number of discrete operators to a hypermatrix corresponding to the dynamics of the anatomic area of interest. Subsequently, we investigate the operators' commutativity and outline the "summarize and jump" strategy aiming at efficiently and realistically address multilevel biological problems such as cancer. In order to clarify the actual effect of the composite discrete operator we present further simulation results which are in agreement with the outcome of the clinical study RTOG 83-02, thus strengthening the reliability of the model developed.
Dislocation motion and grain boundary migration in two-dimensional tungsten disulphide.
Azizi, Amin; Zou, Xiaolong; Ercius, Peter; Zhang, Zhuhua; Elías, Ana Laura; Perea-López, Néstor; Stone, Greg; Terrones, Mauricio; Yakobson, Boris I; Alem, Nasim
2014-01-01
Dislocations have a significant effect on mechanical, electronic, magnetic and optical properties of crystals. For a dislocation to migrate in bulk crystals, collective and simultaneous movement of several atoms is needed. In two-dimensional crystals, in contrast, dislocations occur on the surface and can exhibit unique migration dynamics. Dislocation migration has recently been studied in graphene, but no studies have been reported on dislocation dynamics for two-dimensional transition metal dichalcogenides with unique metal-ligand bonding and a three-atom thickness. This study presents dislocation motion, glide and climb, leading to grain boundary migration in a tungsten disulphide monolayer. Direct atomic-scale imaging coupled with atomistic simulations reveals a strikingly low-energy barrier for glide, leading to significant grain boundary reconstruction in tungsten disulphide. The observed dynamics are unique and different from those reported for graphene. Through strain field mapping, we also demonstrate how dislocations introduce considerable strain along the grain boundaries and at the dislocation cores.
A computational method for dislocation-precipitate interaction
NASA Astrophysics Data System (ADS)
Takahashi, Akiyuki; Ghoniem, Nasr M.
A new computational method for the elastic interaction between dislocations and precipitates is developed and applied to the solution of problems involving dislocation cutting and looping around precipitates. Based on the superposition principle, the solution to the dislocation-precipitate interaction problem is obtained as the sum of two solutions: (1) a dislocation problem with image stresses from interfaces between the dislocation and the precipitate, and (2) a correction solution for the elastic problem of a precipitate with an initial strain distribution. The current development is based on a combination of the parametric dislocation dynamics (PDD) and the boundary element method (BEM) with volume integrals.The method allows us to calculate the stress field both inside and outside precipitates of elastic moduli different from the matrix, and that may have initial coherency strain fields. The numerical results of the present method show good convergence and high accuracy when compared to a known analytical solution, and they are also in good agreement with molecular dynamics (MD) simulations. Sheared copper precipitates (2.5 nm in diameter) are shown to lose some of their resistance to dislocation motion after they are cut by leading dislocations in a pileup. Successive cutting of precipitates by the passage of a dislocation pileup reduces the resistance to about half its original value, when the number of dislocations in the pileup exceeds about 10. The transition from the shearable precipitate regime to the Orowan looping regime occurs for precipitate-to-matrix elastic modulus ratios above approximately 3-4, with some dependence on the precipitate size. The effects of precipitate size, spacing, and elastic modulus mismatch with the host matrix on the critical shear stress (CSS) to dislocation motion are presented.
Room-temperature dislocation climb in copper-niobium interfaces
Wang, Jian; Hoagland, Richard G; Hirth, John P; Misra, Amit
2008-01-01
Using atomistic simulations, we show that dislocations climb efficiently in metallic copper-niobium interfaces through absorption and emission of vacancies in the dislocation core, as well as an associated counter diffusion of Cu atoms in the interfacial plane. The high efficiency of dislocation climb in the interface is ascribed to the high vacancy concentration of 0.05 in the interfacial plane, the low formation energy of 0.12 e V with respect to removal or insertion of Cu atoms, as well as the low kinetic barrier of 0.10 eV for vacancy migration in the interfacial Cu plane. Dislocation climb in the interface facilitates reactions of interfacial dislocations, and enables interfaces to be in the equilibrium state with respect to concentrations ofpoint defects.
Second yield via dislocation-induced premelting in copper
NASA Astrophysics Data System (ADS)
Wang, L.; Cai, Y.; He, A. M.; Luo, S. N.
2016-05-01
Premelting or virtual melting was proposed previously as an important deformation mechanism for high strain-rate loading. However, two questions remain outstanding: how premelting occurs exactly, and whether it plays a role in plastic deformation independent of, parasitic on, or synergetic with, dislocation motion. By virtue of double-shock compression, our large-scale molecular dynamics simulations reveal two yields in single-crystal copper, with the first yield achieved via dislocation motion, and the second, via dislocation-induced premelting as well. The clean capture of melting during dislocation motion suggests that premelting occurs on slip planes and at their intersections, facilitating gliding and leading to yield together with dislocation motion.
NASA Astrophysics Data System (ADS)
Xu, Zexuan; Hu, Bill
2016-04-01
Dual-permeability karst aquifers of porous media and conduit networks with significant different hydrological characteristics are widely distributed in the world. Discrete-continuum numerical models, such as MODFLOW-CFP and CFPv2, have been verified as appropriate approaches to simulate groundwater flow and solute transport in numerical modeling of karst hydrogeology. On the other hand, seawater intrusion associated with fresh groundwater resources contamination has been observed and investigated in numbers of coastal aquifers, especially under conditions of sea level rise. Density-dependent numerical models including SEAWAT are able to quantitatively evaluate the seawater/freshwater interaction processes. A numerical model of variable-density flow and solute transport - conduit flow process (VDFST-CFP) is developed to provide a better description of seawater intrusion and submarine groundwater discharge in a coastal karst aquifer with conduits. The coupling discrete-continuum VDFST-CFP model applies Darcy-Weisbach equation to simulate non-laminar groundwater flow in the conduit system in which is conceptualized and discretized as pipes, while Darcy equation is still used in continuum porous media. Density-dependent groundwater flow and solute transport equations with appropriate density terms in both conduit and porous media systems are derived and numerically solved using standard finite difference method with an implicit iteration procedure. Synthetic horizontal and vertical benchmarks are created to validate the newly developed VDFST-CFP model by comparing with other numerical models such as variable density SEAWAT, couplings of constant density groundwater flow and solute transport MODFLOW/MT3DMS and discrete-continuum CFPv2/UMT3D models. VDFST-CFP model improves the simulation of density dependent seawater/freshwater mixing processes and exchanges between conduit and matrix. Continuum numerical models greatly overestimated the flow rate under turbulent flow
Static Recovery Modeling of Dislocation Density in a Cold Rolled Clad Aluminum Alloy
NASA Astrophysics Data System (ADS)
Penlington, Alex
Clad alloys feature one or more different alloys bonded to the outside of a core alloy, with non-equilibrium, interalloy interfaces. There is limited understanding of the recovery and recrystallization behaviour of cold rolled clad aluminum alloys. In order to optimize the properties of such alloys, new heat treatment processes may be required that differ from what is used for the monolithic alloys. This study examines the recovery behaviour of a cold rolled Novelis Fusion(TM) alloy containing an AA6XXX core with an AA3003 cladding on one side. The bond between alloys appears microscopically discrete and continuous, but has a 30 microm wide chemical gradient. The as-deformed structure at the interalloy region consists of pancaked sub-grains with dislocations at the misorientation boundaries and a lower density organized within the more open interiors. X-ray line broadening was used to extract the dislocation density from the interalloy region and an equivalently deformed AA6XXX following static annealing using a modified Williamson-Hall analysis. This analysis assumed that Gaussian broadening contributions in a pseudo-Voigt function corresponded only to strain from dislocations. The kinetics of the dislocation density evolution to recrystallization were studied isothermally at 2 minute intervals, and isochronally at 175 and 205°C. The data fit the Nes model, in which the interalloy region recovered faster than AA6XXX at 175°C, but was slower at 205°C. This was most likely caused by change in texture and chemistry within this region such as over-aging of AA6XXX . Simulation of a continuous annealing and self homogenization process both with and without pre-recovery indicates a detectable, though small change in the texture and grain size in the interalloy region.
Dislocation Interactions with Voids and Helium Bubbles in FCC Metals
Robertson, I; Robach, J; Wirth, B; Young, J
2003-11-18
The formation of a high number density of helium bubbles in FCC metals irradiated within the fusion energy environment is well established. Yet, the role of helium bubbles in radiation hardening and mechanical property degradation of these steels remains an outstanding issue. In this paper, we present the results of a combined molecular dynamics simulation and in-situ straining transmission electron microscopy study, which investigates the interaction mechanisms between glissile dislocations and nanometer-sized helium bubbles. The molecular dynamics simulations, which directly account for dislocation core effects through semi-empirical interatomic potentials, provide fundamental insight into the effect of helium bubble size and internal gas pressure on the dislocation/bubble interaction and bypass mechanisms. The combination of simulation and in-situ straining experiments provides a powerful approach to determine the atomic to microscopic mechanisms of dislocation-helium bubble interactions, which govern the mechanical response of metals irradiated within the fusion environment.
Dislocation processes and deformation twinning in nanocrystalline Al.
Yamakov, V.; Wolf, D.; Phillpot, S.R.; Gleiter, H.
2002-01-29
Using a recently developed, massively parallel molecular-dynamics (MD) code for the simulation of polycrystal plasticity, we analyze for the case of nanocrystalline Al the complex interplay among various dislocation and grain-boundary processes during low-temperature deformation. A unique aspect of this work, arising from our ability to deform to rather large plastic strains and to consider a rather large grain size, is the observation of deformation under very high grain-boundary and dislocation densities, i.e., in a deformation regime where they compete on an equal footing. We are thus able to identify the intra- and intergranular dislocation and grain-boundary processes responsible for the extensive deformation twinning observed in our simulations. This illustrates the ability of this type of simulations to capture novel atomic-level insights into the underlying deformation mechanisms not presently possible experimentally. smaller grain size, mobile dislocations must be nucleated from other sources, such as the GBs or grain junctions.
ESTIMATING THE STRENGTH OF SINGLE-ENDED DISLOCATION SOURCES IN MICROMETER-SIZED SINGLE CRYSTALS
Rao, S I; Dimiduk, D M; Tang, M; Parthasarathy, T A; Uchic, M D; Woodward, C
2007-05-03
A recent study indicated that the behavior of single-ended dislocation sources contributes to the flow strength of micrometer-scale crystals. In this study 3D discrete dislocation dynamics simulations of micrometer-sized volumes are used to calculate the effects of anisotropy of dislocation line tension (increasing Poisson's ratio, {nu}) on the strength of single-ended dislocation sources and, to compare them with the strength of double-ended sources of equal length. This is done by directly modeling their plastic response within a 1 micron cubed FCC Ni single crystal using DDS. In general, double-ended sources are stronger than single-ended sources of an equal length and exhibit no significant effects from truncating the long-range elastic fields at this scale. The double-ended source strength increases with Poisson ratio ({nu}), exhibiting an increase of about 50% at u = 0.38 (value for Ni) as compared to the value at {nu} = 0. Independent of dislocation line direction, for {nu} greater than 0.20, the strengths of single-ended sources depend upon the sense of the stress applied. The value for {alpha}, in the expression for strength, {tau} = {alpha}(L){micro}b/L is shown to vary from 0.4 to 0.84 depending upon the character of the dislocation and the direction of operation of the source at {nu} corresponding to that of Ni, 0.38 and a length of 933b. By varying the lengths of the sources from 933b to 233b, it was shown that the scaling of the strength of single-ended and double-ended sources with their length both follow a ln(L/b)/(L/b) dependence. Surface image stresses are shown to have little effect on the critical stress of single-ended sources at a length of {approx}250b or greater. The relationship between these findings and a recent statistical model for the hardening of small volumes is also discussed.
NASA Astrophysics Data System (ADS)
Yoon, Jeoung Seok; Zang, Arno; Zimmermann, Günter; Stephansson, Ove
2016-04-01
Operation of fluid injection into and withdrawal from the subsurface for various purposes has been known to induce earthquakes. Such operations include hydraulic fracturing for shale gas extraction, hydraulic stimulation for Enhanced Geothermal System development and waste water disposal. Among these, several damaging earthquakes have been reported in the USA in particular in the areas of high-rate massive amount of wastewater injection [1] mostly with natural fault systems. Oil and gas production have been known to induce earthquake where pore fluid pressure decreases in some cases by several tens of Mega Pascal. One recent seismic event occurred in November 2013 near Azle, Texas where a series of earthquakes began along a mapped ancient fault system [2]. It was studied that a combination of brine production and waste water injection near the fault generated subsurface pressures sufficient to induced earthquakes on near-critically stressed faults. This numerical study aims at investigating the occurrence mechanisms of such earthquakes induced by fluid injection [3] and withdrawal by using hydro-geomechanical coupled dynamic simulator (Itasca's Particle Flow Code 2D). Generic models are setup to investigate the sensitivity of several parameters which include fault orientation, frictional properties, distance from the injection well to the fault, amount of fluid withdrawal around the injection well, to the response of the fault systems and the activation magnitude. Fault slip movement over time in relation to the diffusion of pore pressure is analyzed in detail. Moreover, correlations between the spatial distribution of pore pressure change and the locations of induced seismic events and fault slip rate are investigated. References [1] Keranen KM, Weingarten M, Albers GA, Bekins BA, Ge S, 2014. Sharp increase in central Oklahoma seismicity since 2008 induced by massive wastewater injection, Science 345, 448, DOI: 10.1126/science.1255802. [2] Hornbach MJ, DeShon HR
Energetics and Noise in dislocation patterning.
Thomson, R. M.; Koslowski, M.; LeSar, R. ,
2004-01-01
The competition between energy and noise in the patterning transition in deformation is explored by employing a 2D model of parallel straight edge dislocations. We define a generalized force for ordering and show that at mechanical equilibrium, the ordering force is equal to the average back stress noise on the slip plane. We consider a system subjected to a total external strain that is a uniform linear function of time. When the external stress reaches a critical value that depends on the instantaneous state of strain and dislocation content, a discrete strain event occurs (what we have called elsewhere a percolation event) with the formation of one or perhaps a few micro slip steps on the surface. Within these micro slip bands, the dislocation content increases in a time short compared to the time between strain events. After the stress drop associated with the stain event, the strain stops. During the time between events, the configuration relaxes to a new equilibrium configuration, which may include thermally generated recovery. As the stress again builds owing to the continuously increasing total strain, it reaches a new critical stress determined by the newly achieved dislocation configuration. Our modeling addresses the changes during the relaxation of the system in the time between events. In our model, the initial state is a random configuration i.e., it does not contain any memory of the previous state of the deforming system. This is an extreme assumption, because in a real system, the order will evolve from one event to the next. Nevertheless, if the real system does order, we expect this to be captured in the model - we will simply be careful not to predict the quantitative order in the evolving system from our modeling.
NASA Astrophysics Data System (ADS)
Guillaume, Stéphane-Olivier; de Abajo, F. Javier García; Henrard, Luc
2013-12-01
An efficient procedure is introduced for the calculation of the optical response of individual and coupled metallic nanoparticles in the framework of the discrete-dipole approximation (DDA). We introduce a modal expansion in the basis set of discrete dipoles and show that a few suitably selected modes are sufficient to compute optical spectra with reasonable accuracy, thus reducing the required numerical effort relative to other DDA approaches. Our method offers a natural framework for the study of localized plasmon modes, including plasmon hybridization. As a proof of concept, we investigate optical extinction and electron energy-loss spectra of monomers, dimers, and quadrumers formed by flat silver squares. This method should find application to the previously prohibited simulation of complex particle arrays.
NASA Astrophysics Data System (ADS)
Onno, Arthur; Harder, Nils-Peter; Oberbeck, Lars; Liu, Huiyun
2016-03-01
A model, derived from the detailed balance model from Shockley and Queisser, has been adapted to monolithically grown GaAsP/Si tandem dual junction solar cells. In this architecture, due to the difference of lattice parameters between the silicon bottom cell - acting as the substrate - and the GaAsP top cell, threading dislocations (TDs) arise at the IIIV/ Si interface and propagate in the top cell. These TDs act as non-radiative recombination centers, degrading the performances of the tandem cell. Our model takes into account the impact of TDs by integrating the NTT model developed by Yamaguchi et. al.. Two surface geometries have been investigated: flat and ideally textured. Finally the model considers the luminescent coupling (LC) between the cells due to reemitted photons from the top cell cascading to the bottom cell. Without dislocations, LC allows a greater flexibility in the cell design by rebalancing the currents between the two cells when the top cell presents a higher short-circuit current. However we show that, as the TD density (TDD) increases, nonradiative recombinations take over radiative recombinations in the top cell and the LC is quenched. As a result, nonoptimized tandem cells with higher short-circuit current in the top cell experience a very fast degradation of efficiency for TDDs over 104cm-2. On the other hand optimized cells with matching currents only experience a small efficiency drop for TDDs up to 105cm-2. High TDD cells therefore need to be current-matched for optimal performances as the flexibility due to LC is lost.
Glaspie, Henry W; Oshiro Wong, Celeste M
2015-03-01
The Center for Clinical Skills (CCS) at the University of Hawai'i's John A. Burns School of Medicine (JABSOM) trains medical students in a variety of medical practice education experiences aimed at improving patient care skills of history taking, physical examination, communication, and counseling. Increasing class sizes accentuate the need for efficient scheduling of faculty and students for clinical skills examinations. This research reports an application of a discrete simulation methodology, using a computerized commercial business simulation optimization software package Arena® by Rockwell Automation Inc, to model the flow of students through an objective structure clinical exam (OSCE) using the basic physical examination sequence (BPSE). The goal was to identify the most efficient scheduling of limited volunteer faculty resources to enable all student teams to complete the OSCE within the allocated 4 hours. The simulation models 11 two-person student teams, using resources of 10 examination rooms where physical examination skills are demonstrated on fellow student subjects and assessed by volunteer faculty. Multiple faculty availability models with constrained time parameters and other resources were evaluated. The results of the discrete event simulation suggest that there is no statistical difference in the baseline model and the alternative models with respect to faculty utilization, but statistically significant changes in student wait times. Two models significantly reduced student wait times without compromising faculty utilization.
Congenital Dislocation of the Hip
Premi, J. M.
1976-01-01
The implications of a diagnosis of congenital dislocation of the hip and the importance of the role of the family physician in early detection and treatment are identified. A review of the salient clinical features of congenital dislocation of the hip is undertaken. The results of a survey carried out in the author's practice on an unusual incidence of congenital dislocated hip are reviewed. PMID:21308053
Zhang, Jiayong; Zhang, Hongwu; Ye, Hongfei; Zheng, Yonggang
2016-03-10
Metals with nanoscale twins have shown ultrahigh strength and excellent ductility, attributed to the role of twin boundaries (TBs) as strong barriers for the motion of lattice dislocations. Though observed in both experiments and simulations, the barrier effect of TBs is rarely studied quantitatively. Here, with atomistic simulations and continuum based anisotropic bicrystal models, we find that the long-range interaction force between coherent TBs and screw dislocations is negligible. Further simulations of the pileup behavior of screw dislocations in front of TBs suggest that screw dislocations can be blocked kinematically by TBs due to the change of slip plane, leading to the pileup of subsequent dislocations with the elastic repulsion actually from the pinned dislocation in front of the TB. Our results well explain the experimental observations that the variation of yield strength with twin thickness for ultrafine-grained copper follows the Hall-Petch relationship.
Zhang, Jiayong; Zhang, Hongwu; Ye, Hongfei; Zheng, Yonggang
2016-01-01
Metals with nanoscale twins have shown ultrahigh strength and excellent ductility, attributed to the role of twin boundaries (TBs) as strong barriers for the motion of lattice dislocations. Though observed in both experiments and simulations, the barrier effect of TBs is rarely studied quantitatively. Here, with atomistic simulations and continuum based anisotropic bicrystal models, we find that the long-range interaction force between coherent TBs and screw dislocations is negligible. Further simulations of the pileup behavior of screw dislocations in front of TBs suggest that screw dislocations can be blocked kinematically by TBs due to the change of slip plane, leading to the pileup of subsequent dislocations with the elastic repulsion actually from the pinned dislocation in front of the TB. Our results well explain the experimental observations that the variation of yield strength with twin thickness for ultrafine-grained copper follows the Hall-Petch relationship. PMID:26961273
Zhang, Jiayong; Zhang, Hongwu; Ye, Hongfei; Zheng, Yonggang
2016-01-01
Metals with nanoscale twins have shown ultrahigh strength and excellent ductility, attributed to the role of twin boundaries (TBs) as strong barriers for the motion of lattice dislocations. Though observed in both experiments and simulations, the barrier effect of TBs is rarely studied quantitatively. Here, with atomistic simulations and continuum based anisotropic bicrystal models, we find that the long-range interaction force between coherent TBs and screw dislocations is negligible. Further simulations of the pileup behavior of screw dislocations in front of TBs suggest that screw dislocations can be blocked kinematically by TBs due to the change of slip plane, leading to the pileup of subsequent dislocations with the elastic repulsion actually from the pinned dislocation in front of the TB. Our results well explain the experimental observations that the variation of yield strength with twin thickness for ultrafine-grained copper follows the Hall-Petch relationship. PMID:26961273
NASA Astrophysics Data System (ADS)
Gill, Wonpyong
2016-08-01
In a previous study, the crossing time for the overdominant case in an infinite population was found to be saturated at a long sequence length in the diploid, coupled, discrete-time, mutation-selection model. The present study focused on the effect of a finite population size on the crossing time for the overdominant case. The dependence of the crossing time on the sequence length was simulated for a range of dominance parameters and selective advantages by switching on a diploid, asymmetric, bridged landscape from an initial state, a steady state in a diploid, bridged landscape. The boundary between the deterministic and the stochastic regions in the diploid, coupled, discrete-time, mutation-selection model was characterized using the same formula as that in the haploid, coupled, discrete-time, mutation-selection model. The crossing time in a finite population with various population sizes, dominance parameters and selective advantages began to deviate from the crossing time for an infinite population at a critical sequence length. The crossing time for a finite population in the stochastic region was found to be an exponentially increasing function of the sequence length, whose rate was unchanged, regardless of changes in the population size, dominance parameter and selective advantage with a fixed extension parameter. Therefore, the saturation of the crossing time at a long sequence length, which was observed for the overdominant case in an infinite population, could not be realized for a finite population.
NASA Astrophysics Data System (ADS)
Zhao, Feng; Shang, Hailing; Wang, Wenqiang; Fu, Hua
2011-06-01
Three-dimensional discrete element code, the combined discrete/finite element code and three-dimensional calculation model for explosive have been established for the simulation of hot spot formation in granular HMX, HMX based PBX, HMX crystalline with a void inside under shock loading. The simulation results indicate that in the case of PBX explosives hot spots mostly locate near the interface between HMX granules and binder, the temperature rise of HMX granules is lower than the binder, and the surrounding parts of HMX granules have higher temperature rise than the inner parts. In contrast to HMX granular explosive, since the binder can act as a cushion to the explosive, HMX in PBX has much lower temperature rise. Temperature of hot spot generated by void collapse is significantly influenced by the size and shape of the void. Finally, simple chemical reaction process has been simulated using the Arrhenius reactive rate law and the HOM equation of state for solid explosive and gas production.
Dislocation and fracture-dislocation of the carpometacarpal joints.
Jebson, P J; Engber, W D; Lange, R H
1994-02-01
Dislocations and fracture-dislocations of the carpometacarpal joints are rare. Diagnosis requires a high index of suspicion, careful examination, and appropriate radiography. Treatment is controversial and is based upon the injury pattern and the surgeon's experience and preference. This article reviews the pertinent anatomy, mechanism of injury, evaluation, and treatment of patients with carpometacarpal joint injuries.
Misfit dislocations in epitaxy
NASA Astrophysics Data System (ADS)
van der Merwe, Jan H.
2002-08-01
This article on epitaxy highlights the following: the definition and some historical milestones; the introduction by Frenkel and Kontorowa (FK) of a truncated Fourier series to model the periodic interaction at crystalline interfaces; the invention by Frank and van der Merwe (FvdM)—using the FK model—of (interfacial) misfit dislocations as an important mechanism in accommodating misfit at epilayer-substrate interfaces; the generalization of the FvdM theory to multilayers; the application of the parabolic model by Jesser and van der Merwe to describe, for growing multilayers and superlattices, the impact of Fourier coefficients in the realization of epitaxial orientations and the stability of modes of misfit accommodation; the involvement of intralayer interaction in the latter—all features that impact on the attainment of perfection in crystallinity of thin films, a property that is so vital in the fabrication of useful uniformly thick epilayers (uniformity being another technological requirement), which also depends on misfit accommodation through the interfacial energy that function strongly in the criterion for growth modes, proposed by Bauer; and the ingenious application of the Volterra model by Matthews and others to describe misfit accommodation by dislocations in growing epilayers.
Effects of edge dislocations on interstitial helium and helium cluster behavior in α-Fe
NASA Astrophysics Data System (ADS)
Wang, Y. X.; Xu, Q.; Yoshiie, T.; Pan, Z. Y.
2008-05-01
The properties of interstitial He in the vicinity of an edge dislocation were studied using molecular dynamics (MD) simulation. The distribution of the binding energy of a single interstitial He to the dislocation with and without a jog is calculated. The results show that the distribution of the binding energy is governed by the elastic interaction between the interstitial He and the dislocation. The interstitial He is strongly attracted to the dislocation in the tensile region of the dislocation. The jog acts as a stronger sink to absorb interstitial He. The binding energy to the jog is even larger than that of the dislocation. A small He cluster (composed of three interstitial He atoms) was trapped by the dislocation core in the form of a chain along the dislocation line. The dislocation changes the migration behavior of the He cluster, and provides a pipe for the small cluster to exhibit one-dimensional motion. The diffusion of the He cluster in the dislocation is faster than in the defect-free iron, where the He cluster migrates three-dimensionally (3D). If the dislocation is decorated by a jog, the small cluster sinks deep into the jog. The jog prevents the He cluster from escaping.
Dislocation Structure and Mobility in hcp ^{4}He.
Landinez Borda, Edgar Josué; Cai, Wei; de Koning, Maurice
2016-07-22
Using path-integral Monte Carlo simulations, we assess the core structure and mobility of the screw and edge basal-plane dislocations in hcp ^{4}He. Our findings provide key insights into recent interpretations of giant plasticity and mass flow junction experiments. First, both dislocations are dissociated into nonsuperfluid Shockley partial dislocations separated by ribbons of stacking fault, suggesting that they are unlikely to act as one-dimensional channels that may display Lüttinger-liquid-like behavior. Second, the centroid positions of the partial cores are found to fluctuate substantially, even in the absence of applied shear stresses. This implies that the lattice resistance to motion of the partial dislocations is negligible, consistent with the recent experimental observations of giant plasticity. Further results indicate that both the structure of the partial cores and the zero-point fluctuations play a role in this extreme mobility. PMID:27494477
Dislocation Structure and Mobility in hcp 4He
NASA Astrophysics Data System (ADS)
Landinez Borda, Edgar Josué; Cai, Wei; de Koning, Maurice
2016-07-01
Using path-integral Monte Carlo simulations, we assess the core structure and mobility of the screw and edge basal-plane dislocations in hcp 4He. Our findings provide key insights into recent interpretations of giant plasticity and mass flow junction experiments. First, both dislocations are dissociated into nonsuperfluid Shockley partial dislocations separated by ribbons of stacking fault, suggesting that they are unlikely to act as one-dimensional channels that may display Lüttinger-liquid-like behavior. Second, the centroid positions of the partial cores are found to fluctuate substantially, even in the absence of applied shear stresses. This implies that the lattice resistance to motion of the partial dislocations is negligible, consistent with the recent experimental observations of giant plasticity. Further results indicate that both the structure of the partial cores and the zero-point fluctuations play a role in this extreme mobility.
Dislocation Structure and Mobility in hcp He4
Landinez Borda, Edgar Josue; Cai, Wei; de Koning, Maurice
2016-07-20
We assess the core structure and mobility of the screw and edge basal-plane dislocations in hcp 4He using path-integral Monte Carlo simulations. Our findings provide key insights into recent interpretations of giant plasticity and mass flow junction experiments. First, both dislocations are dissociated into nonsuperfluid Shockley partial dislocations separated by ribbons of stacking fault, suggesting that they are unlikely to act as one-dimensional channels that may display Lüttinger-liquid-like behavior. Second, the centroid positions of the partial cores are found to fluctuate substantially, even in the absence of applied shear stresses. This implies that the lattice resistance to motion of themore » partial dislocations is negligible, consistent with the recent experimental observations of giant plasticity. Our results indicate that both the structure of the partial cores and the zero-point fluctuations play a role in this extreme mobility.« less
NASA Astrophysics Data System (ADS)
Børvik, T.; Olovsson, L.; Hanssen, A. G.; Dharmasena, K. P.; Hansson, H.; Wadley, H. N. G.
2011-05-01
The structural response of a stainless steel plate subjected to the combined blast and sand impact loading from a buried charge has been investigated using a fully coupled approach in which a discrete particle method is used to determine the load due to the high explosive detonation products, the air shock and the sand, and a finite element method predicts the plate deflection. The discrete particle method is based on rigid, spherical particles that transfer forces between each other during collisions. This method, which is based on a Lagrangian formulation, has several advantages over coupled Lagrangian-Eulerian approaches as both advection errors and severe contact problems are avoided. The method has been validated against experimental tests where spherical 150 g C-4 charges were detonated at various stand-off distances from square, edge-clamped 3.4 mm thick AL-6XN stainless steel plates. The experiments were carried out for a bare charge, a charge enclosed in dry sand and a charge enclosed in fully saturated wet sand. The particle-based method is able to describe the physical interactions between the explosive reaction products and soil particles leading to a realistic prediction of the sand ejecta speed and momentum. Good quantitative agreement between the experimental and predicted deformation response of the plates is also obtained.
NASA Astrophysics Data System (ADS)
Zhang, Chao-Yuan; Ma, Xiao; Yang, Lei; Song, Guo-Jie
2014-03-01
We propose a symplectic partitioned Runge-Kutta (SPRK) method with eighth-order spatial accuracy based on the extended Hamiltonian system of the acoustic wave equation. Known as the eighth-order NSPRK method, this technique uses an eighth-order accurate nearly analytic discrete (NAD) operator to discretize high-order spatial differential operators and employs a second-order SPRK method to discretize temporal derivatives. The stability criteria and numerical dispersion relations of the eighth-order NSPRK method are given by a semi-analytical method and are tested by numerical experiments. We also show the differences of the numerical dispersions between the eighth-order NSPRK method and conventional numerical methods such as the fourth-order NSPRK method, the eighth-order Lax-Wendroff correction (LWC) method and the eighth-order staggered-grid (SG) method. The result shows that the ability of the eighth-order NSPRK method to suppress the numerical dispersion is obviously superior to that of the conventional numerical methods. In the same computational environment, to eliminate visible numerical dispersions, the eighth-order NSPRK is approximately 2.5 times faster than the fourth-order NSPRK and 3.4 times faster than the fourth-order SPRK, and the memory requirement is only approximately 47.17% of the fourth-order NSPRK method and 49.41 % of the fourth-order SPRK method, which indicates the highest computational efficiency. Modeling examples for the two-layer models such as the heterogeneous and Marmousi models show that the wavefields generated by the eighth-order NSPRK method are very clear with no visible numerical dispersion. These numerical experiments illustrate that the eighth-order NSPRK method can effectively suppress numerical dispersion when coarse grids are adopted. Therefore, this method can greatly decrease computer memory requirement and accelerate the forward modeling productivity. In general, the eighth-order NSPRK method has tremendous potential
Detailed formation processes of stable dislocations in graphene
NASA Astrophysics Data System (ADS)
Lee, Gun-Do; Yoon, Euijoon; He, Kuang; Robertson, Alex W.; Warner, Jamie H.
2014-11-01
We use time-dependent HRTEM to reveal that stable dislocation pairs in graphene are formed from an initial complex multi-vacancy cluster that undergoes multiple bond rotations and adatom incorporation. In the process, it is found that the transformation from the formed complex multi-vacancy cluster can proceed without the increase of vacancy because many atoms and dimers are not only evaporated but also actively adsorbed. In tight-binding molecular dynamics simulations, it is confirmed that adatoms play an important role in the reconstruction of non-hexagonal rings into hexagonal rings. From density functional theory calculations, it is also found from simulations that there is a favorable distance between two dislocations pointing away from each other (i.e. formed from atom loss). For dislocation pairs pointing away from each other, the hillock-basin structure is more stable than the hillock-hillock structure for dislocation pairs pointing away from each other (i.e. formed from atom loss).We use time-dependent HRTEM to reveal that stable dislocation pairs in graphene are formed from an initial complex multi-vacancy cluster that undergoes multiple bond rotations and adatom incorporation. In the process, it is found that the transformation from the formed complex multi-vacancy cluster can proceed without the increase of vacancy because many atoms and dimers are not only evaporated but also actively adsorbed. In tight-binding molecular dynamics simulations, it is confirmed that adatoms play an important role in the reconstruction of non-hexagonal rings into hexagonal rings. From density functional theory calculations, it is also found from simulations that there is a favorable distance between two dislocations pointing away from each other (i.e. formed from atom loss). For dislocation pairs pointing away from each other, the hillock-basin structure is more stable than the hillock-hillock structure for dislocation pairs pointing away from each other (i.e. formed from
NASA Astrophysics Data System (ADS)
Virgo, Simon; Ankit, Kumar; Nestler, Britta; Urai, Janos L.
2016-04-01
Crack-seal veins form in a complex interplay of coupled thermal, hydraulic, mechanical and chemical processes. Their formation and cyclic growth involves brittle fracturing and dilatancy, phases of increased fluid flow and the growth of crystals that fill the voids and reestablish the mechanical strength. Existing numerical models of vein formation focus on selected aspects of the coupled process. Until today, no model exists that is able to use a realistic representation of the fracturing AND sealing processes, simultaneously. To address this challenge, we propose the bidirectional coupling of two numerical methods that have proven themselves as very powerful to model the fundamental processes acting in crack-seal systems: Phase-field and the Discrete Element Method (DEM). The phase-field Method was recently successfully extended to model the precipitation of quartz crystals from an aqueous solution and applied to model the sealing of a vein over multiple opening events (Ankit et al., 2013; Ankit et al., 2015a; Ankit et al., 2015b). The advantage over former, purely kinematic approaches is that in phase-field, the crystal growth is modeled based on thermodynamic and kinetic principles. Different driving forces for microstructure evolution, such as chemical bulk free energy, interfacial energy, elastic strain energy and different transport processes, such as mass diffusion and advection, can be coupled and the effect on the evolution process can be studied in 3D. The Discrete Element Method was already used in several studies to model the fracturing of rocks and the incremental growth of veins by repeated fracturing (Virgo et al., 2013; Virgo et al., 2014). Materials in DEM are represented by volumes of packed spherical particles and the response to the material to stress is modeled by interaction of the particles with their nearest neighbours. For rocks, in 3D, the method provides a realistic brittle failure behaviour. Exchange Routines are being developed that
Implicit integration methods for dislocation dynamics
Gardner, D. J.; Woodward, C. S.; Reynolds, D. R.; Hommes, G.; Aubry, S.; Arsenlis, A.
2015-01-20
In dislocation dynamics simulations, strain hardening simulations require integrating stiff systems of ordinary differential equations in time with expensive force calculations, discontinuous topological events, and rapidly changing problem size. Current solvers in use often result in small time steps and long simulation times. Faster solvers may help dislocation dynamics simulations accumulate plastic strains at strain rates comparable to experimental observations. Here, this paper investigates the viability of high order implicit time integrators and robust nonlinear solvers to reduce simulation run times while maintaining the accuracy of the computed solution. In particular, implicit Runge-Kutta time integrators are explored as a waymore » of providing greater accuracy over a larger time step than is typically done with the standard second-order trapezoidal method. In addition, both accelerated fixed point and Newton's method are investigated to provide fast and effective solves for the nonlinear systems that must be resolved within each time step. Results show that integrators of third order are the most effective, while accelerated fixed point and Newton's method both improve solver performance over the standard fixed point method used for the solution of the nonlinear systems.« less
Implicit integration methods for dislocation dynamics
Gardner, D. J.; Woodward, C. S.; Reynolds, D. R.; Hommes, G.; Aubry, S.; Arsenlis, A.
2015-01-20
In dislocation dynamics simulations, strain hardening simulations require integrating stiff systems of ordinary differential equations in time with expensive force calculations, discontinuous topological events, and rapidly changing problem size. Current solvers in use often result in small time steps and long simulation times. Faster solvers may help dislocation dynamics simulations accumulate plastic strains at strain rates comparable to experimental observations. Here, this paper investigates the viability of high order implicit time integrators and robust nonlinear solvers to reduce simulation run times while maintaining the accuracy of the computed solution. In particular, implicit Runge-Kutta time integrators are explored as a way of providing greater accuracy over a larger time step than is typically done with the standard second-order trapezoidal method. In addition, both accelerated fixed point and Newton's method are investigated to provide fast and effective solves for the nonlinear systems that must be resolved within each time step. Results show that integrators of third order are the most effective, while accelerated fixed point and Newton's method both improve solver performance over the standard fixed point method used for the solution of the nonlinear systems.
Superclimb of Dislocations in Solid 4He
NASA Astrophysics Data System (ADS)
Kuklov, Anatoly
2011-03-01
Edge dislocation with superfluid core can perform superclimb -- non-conservative motion (climb) assisted by superflow along its core. Such dislocation, with Burgers vector along the C-axis, has been found in ab initio simulations of hcp solid 4. Uniform network of superclimbing dislocations can induce isochoric compressibility which is finite (in contrast to ideal solid where it vanishes) and, practically, independent of the network density. Here N is total number of atoms and is chemical potential. Such giant response has been observed by Ray and Hallock during superfluid flow events through solid He4. Study of superclimbing dislocation within the model of Granato-Lücke string, subjected to Peierls potential and to vanishing bias by , has found that exhibits wide peak in the intermediate range of temperatures (T) - above some determined by Peierls energy and below above which superfluidity of the core essentially vanishes. Non-Luttinger type behavior characterized by K scaling as some power χ of dislocation length is observed in the wide peak region. Biasing superclimbing dislocation by finite μ (due to a contact with liquid through vycor electrodes,) can induce core roughening caused by thermally assisted tunneling of jog-antijog pairs through the barrier produced by combination of Peierls potential and the bias. The threshold for this effect scales as with some power a~ 1.7. The roughening is found to be hysteretic below some temperature Thyst , with TR determining temperature of thermal roughening, He exhibits strong and narrow resonant peak leading to a dip in the core superfluid sound velocity. This mechanism is proposed as an explanation for a strong and narrow dip observed in critical superflow rate. It is found that the dip characteristics are sensitive to the bias by μ and, therefore, this can be used as a test for the proposed mechanism. It is also predicted that the dip depth at given μc ~ 1 /La should be periodic in χ with the period T . This
Micropolar crystal plasticity simulation of particle strengthening
NASA Astrophysics Data System (ADS)
Mayeur, J. R.; McDowell, D. L.
2015-09-01
The yield and work hardening behavior of a small-scale initial-boundary value problem involving dislocation plasticity in an idealized particle strengthened system is investigated using micropolar single crystal plasticity and is compared with results for the same problem from dislocation dynamics simulations. A micropolar single crystal is a work-conjugate higher-order continuum that treats the lattice rotations as generalized displacements, and supports couple stresses that are work-conjugate to the lattice torsion-curvature, leading to a non-symmetric Cauchy stress. The resolved skew-symmetric component of the Cauchy stress tensor results in slip system level kinematic hardening during heterogeneous deformation that depends on gradients of lattice torsion-curvature. The scale-dependent mechanical response of the micropolar single crystal is dictated both by energetic (higher-order elastic constants) and dissipative (plastic torsion-curvature) intrinsic material length scales. We show that the micropolar model captures essential details of the average stress-strain behavior predicted by discrete dislocation dynamics and of the cumulative slip and dislocation density fields predicted by statistical dislocation dynamics.
Dislocation after total knee arthroplasty.
Wazir, N N; Shan, Y; Mukundala, V V; Gunalan, R
2007-05-01
Two cases of dislocation of total knee arthroplasty presented to us within the same week. The first patient is a 71-year-old woman who underwent bilateral primary total knee arthroplasty. The left knee dislocated three weeks after the surgery. Due to failure of conservative measures, she underwent revision total knee arthroplasty. The other patient is a 72-year-old woman presenting ten years after primary total knee arthroplasty, with a traumatic dislocation of the knee joint. She was treated as an outpatient with closed manipulative reduction.
A Universal Approach Towards Computational Characterization of Dislocation Microstructure
NASA Astrophysics Data System (ADS)
Steinberger, Dominik; Gatti, Riccardo; Sandfeld, Stefan
2016-06-01
Dislocations—linear defects within the crystal lattice of, e.g., metals—have been directly observed and analyzed for nearly a century. While experimental characterization methods can nowadays reconstruct three-dimensional pictures of complex dislocation networks, simulation methods are at the same time more and more able to predict the evolution of such systems in great detail. Concise methods for analyzing and comparing dislocation microstructure, however, are still lagging behind. We introduce a universal microstructure "language" which could be used for direct comparisons and detailed analysis of very different experimental and simulation methods.
A Universal Approach Towards Computational Characterization of Dislocation Microstructure
NASA Astrophysics Data System (ADS)
Steinberger, Dominik; Gatti, Riccardo; Sandfeld, Stefan
2016-08-01
Dislocations—linear defects within the crystal lattice of, e.g., metals—have been directly observed and analyzed for nearly a century. While experimental characterization methods can nowadays reconstruct three-dimensional pictures of complex dislocation networks, simulation methods are at the same time more and more able to predict the evolution of such systems in great detail. Concise methods for analyzing and comparing dislocation microstructure, however, are still lagging behind. We introduce a universal microstructure "language" which could be used for direct comparisons and detailed analysis of very different experimental and simulation methods.
Dislocation Detection Through Harmonic Generation
NASA Astrophysics Data System (ADS)
Reinhardt, B. T.; Kropf, M.; Boudraeu, K.; Guers, M. J.; Tittmann, B. R.
2010-02-01
A fundamental goal of ultrasonic nondestructive evaluation is to characterize material defects before failure. During material fatigue, dislocations tend to nucleate, becoming sources of stress concentration. Eventually, cracks start to form and lead to material failure. Recent research has indicated that nonlinear harmonic generation can be used to distinguish between materials of high and low dislocation densities. This research reports nonlinear harmonic generation measurements to distinguish between those areas of high and low dislocation densities in copper bars. The copper bars were subjected to flexural fatigue. Periodic scans were taken in order to track dislocation development during the fatigue life of the material. We show that this technique provides improved early detection for critical components of failure.
NASA Astrophysics Data System (ADS)
Hamon, F. P.; Mallison, B.; Tchelepi, H.
2015-12-01
The systems of algebraic equations arising from implicit (backward-Euler) finite-volume discretization of the conservation laws governing multiphase flow in porous media are quite challenging for nonlinear solvers. In the presence of counter-current flow due to buoyancy, the coupling between flow (pressure) and transport (saturations) is often the cause of nonlinear problems when single-point Phase-Potential Upwinding (PPU) is used. To overcome such convergence problems in practice, the time step is reduced and Newton's method is restarted from the solution at the previous converged time step. Here, we generalize the work of Lee, Efendiev and Tchelepi [Advances in Water Resources, 2015] to propose an Implicit Hybrid Upwinding (IHU) scheme for coupled flow and transport. In the pure transport problem, we show that the numerical flux obtained with IHU is differentiable, monotone and consistent for two and three-phase flow. For coupled flow and transport, we prove saturation physical bounds as well as the existence of a solution to our scheme. Challenging two- and three-phase heterogeneous multi-dimensional numerical tests confirm that the new scheme is non-oscillatory and convergent, and illustrate the superior convergence rate of our IHU-based Newton solver for large time steps.
Surface Rebound of Relativistic Dislocations Directly and Efficiently Initiates Deformation Twinning
NASA Astrophysics Data System (ADS)
Li, Qing-Jie; Li, Ju; Shan, Zhi-Wei; Ma, Evan
2016-10-01
Under ultrahigh stresses (e.g., under high strain rates or in small-volume metals) deformation twinning (DT) initiates on a very short time scale, indicating strong spatial-temporal correlations in dislocation dynamics. Using atomistic simulations, here we demonstrate that surface rebound of relativistic dislocations directly and efficiently triggers DT under a wide range of laboratory experimental conditions. Because of its stronger temporal correlation, surface rebound sustained relay of partial dislocations is shown to be dominant over the conventional mechanism of thermally activated nucleation of twinning dislocations.
Dislocation engineering in SiGe heteroepitaxial films on patterned Si (001) substrates
Gatti, R.; Boioli, F.; Montalenti, F.; Miglio, Leo; Grydlik, M.; Brehm, M.; Groiss, H.; Glaser, M.; Fromherz, T.; Schaeffler, F.
2011-03-21
We demonstrate dislocation engineering without oxide masks. By using finite element simulations we show how nanopatterning of Si substrates with (111) trenches provides anisotropic elastic relaxation in a SiGe film, generates preferential nucleation sites for dislocation loops, and allows for dislocation trapping, leaving wide areas free of threading dislocations. These predictions are confirmed by atomic force and transmission electron microscopy performed on overcritical Si{sub 0.7}Ge{sub 0.3} films. These were grown by molecular beam epitaxy on a Si(001) substrate patterned with periodic arrays of selectively etched (111)-terminated trenches.
NASA Astrophysics Data System (ADS)
Peng, Shouyong; Urbanc, Brigita; Ding, Feng; Cruz, Luis; Buldyrev, Sergey; Dokholyan, Nikolay; Stanley, H. E.
2003-03-01
New evidence shows that oligomeric forms of Amyloid-Beta are potent neurotoxins that play a major role in neurodegeneration of Alzheimer's disease. Detailed knowledge of the structure and assembly dynamics of Amyloid-Beta is important for the development of new therapeutic strategies. Here we apply a two-atom model with Go interactions to model aggregation of Amyloid-Beta (1-40) peptides using the discrete molecular dynamics simulation. At temperatures above the transition temperature from an alpha-helical to random coil, we obtain two types of parallel beta-sheet structures, (a) a helical beta-sheet structure at a lower temperature and (b) a parallel beta-sheet structure at a higher temperature, both with inter-sheet distance of 10 A and with free edges which possibly enable further fibrillar elongation.
Perilunar carpal dislocations treatment outcome.
Gagała, Jacek; Tarczyńska, Marta; Kosior, Piotr
2006-06-30
Background. The aim of the study was to analyze late outcomes of perilunar carpal dislocations, depending on the type of the injury, time of the diagnosis and the treatment methods. Material and methods. The material is constituted by 37 patients treated in our department between 1981-2004 because of perilunar dislocation. In group were 2 women and 35 men, aged 19-56 (mean 31 years). All patients were asked for control visit. DASH and Mayo score were used to evaluate the outcome. Range of wrist motion, its stability, grip strength and X-ray pictures were analyzed. Results. Better follow-up results were observed in persons with early diagnosed dislocations of the wrist. The best outcomes were observed in group with perilunar early diagnosed dislocations, which were treated by open reduction. Posttraumatic wrist instability often was diagnosed in patients with dislocation of lunar bone and late-diagnosed transscaphoid perilunar carpal dislocations. Conclusions. The data we obtained show, that the consequences of late-diagnosed and late-treated injuries of the wrist are instability, pain, decrease in range of motion and hand skills. PMID:17592406
Dislocation sources in ordered intermetallics
Yoo, M.H.; Appel, F.; Wagner, R.; Mecking, H.
1996-09-01
An overview on the current understanding of dislocation sources and multiplication mechanisms is made for ordered intermetallic alloys of the L1{sub 2}, B2, and D0{sub 19} structures. In L1{sub 2} alloys, a large disparity of edge/screw segments in their relative mobility reduces the efficiency of a Frank-Read Type multiplication mechanism. In Fe-40%Al of the B2 structure, a variety of dislocation sources are available for <111> slip, including ones resulting from condensation of thermal vacancies. In NiAl with the relatively high APB energy, <100> dislocations may result from the dislocation decomposition reactions, the prismatic punching out from inclusion particles, and/or steps and coated layers of the surface. Internal interfaces often provide sites for dislocation multiplication, e.g., grain boundaries, sub-boundaries in Ni{sub 3}Ga, NiAl and Ti{sub 3}Al, and antiphase domain boundaries in Ti{sub 3}Al. As for the crack tip as a dislocation source, extended SISFs trailed by super-Shockley partials emanating form the cracks in Ni{sub 3}Al and Co{sub 3}Ti are discussed in view of a possible toughening mechanism.
Karpov, S. A.; Potapenko, I. F.
2015-10-15
A stochastic method of simulation of Coulomb interaction is considered. The main idea of the method is to approximate the nonlinear Landau kinetic collision integral by the Boltzmann integral. In its realization, the method can be attributed to a wide class of Monte Carlo-type methods. It is easily combined with the existing particle methods used to simulate collisionless plasmas. This is important for simulation of the dynamics of both laboratory and space plasmas when the mean free path of plasma particles is comparable with the plasma inhomogeneity scale length. Illustrative examples of relaxation of two-temperature plasma being subject to a high-frequency alternating electric field are given, and differences from their classical description are considered. The method satisfies the conservation laws for the number of particles, momentum, and energy and is simple and efficient in implementation.
NASA Astrophysics Data System (ADS)
Gui, Y. L.; Zhao, Z. Y.; Zhou, H. Y.; Wu, W.
2016-10-01
In this paper, a cohesive fracture model is applied to model P-wave propagation through fractured rock mass using hybrid continuum-discrete element method, i.e. Universal Distinct Element Code (UDEC). First, a cohesive fracture model together with the background of UDEC is presented. The cohesive fracture model considers progressive failure of rock fracture rather than an abrupt damage through simultaneously taking into account the elastic, plastic and damage mechanisms as well as a modified failure function. Then, a series of laboratory tests from the literature on P-wave propagation through rock mass containing single fracture and two parallel fractures are introduced and the numerical models used to simulate these laboratory tests are described. After that, all the laboratory tests are simulated and presented. The results show that the proposed model, particularly the cohesive fracture model, can capture very well the wave propagation characteristics in rock mass with non-welded and welded fractures with and without filling materials. In the meantime, in order to identify the significance of fracture on wave propagation, filling materials with different particle sizes and the fracture thickness are discussed. Both factors are found to be crucial for wave attenuation. The simulations also show that the frequency of transmission wave is lowered after propagating through fractures. In addition, the developed numerical scheme is applied to two-dimensional wave propagation in the rock mass.
Zakharov, P. V.; Starostenkov, M. D.; Dmitriev, S. V.; Medvedev, N. N.; Eremin, A. M.
2015-08-15
It is known that, in a molecular dynamics model of Pt{sub 3}Al crystal, a discrete breather (DB) with soft type nonlinearity (DB1) can be excited, which is characterized by a high degree of localization on a light atom (Al), stationarity, as well as a frequency that lies in the gap of the phonon spectrum and decreases with increasing amplitude of the DB. In this paper, it is demonstrated that a DB with hard type nonlinearity (DB2) can be excited in a Pt{sub 3}Al nanofiber; this DB is localized on several light atoms, can move along the crystal, and has a frequency that lies above the phonon spectrum and increases with the DB amplitude. It is noteworthy that the presence of free surfaces of a nanofiber does not prevent the existence of DB1 and DB2 in it. Collisions of two DBs counterpropagating with equal velocities, as well as a collision of DB2 with a standing DB1, are considered. Two colliding DBs with hard type nonlinearity are repelled almost elastically, losing only insignificant part of their energy during the interaction. DB2 is also reflected from a standing DB1; in this case, the energy of the breathers is partially scattered into the Al sublattice. The results obtained indicate that DBs can transfer energy along a crystal over large distances. During the collision of two or more DBs, the energy localized in space can be as high as a few electron-volts; this allows one to raise the question of the participation of DBs in structural transformations of the crystal.
Terentyev, Dmitry; Osetskiy, Yury N; Bacon, David J
2010-01-01
Dislocation segments with Burgers vector b = <1 0 0> are formed during deformation of body-centred-cubic (bcc) metals by the interaction between dislocations with b = 1/2<1 1 1>. Such segments are also created by reactions between dislocations and dislocation loops in irradiated bcc metals. The obstacle resistance produced by these segments on gliding dislocations is controlled by their mobility, which is determined in turn by the atomic structure of their cores. The core structure of a straight <1 0 0> edge dislocation is investigated here by atomic-scale computer simulation for {alpha}-iron using three different interatomic potentials. At low temperature the dislocation has a non-planar core consisting of two 1/2<1 1 1> fractional dislocations with atomic disregistry spread on planes inclined to the main glide plane. Increasing temperature modifies this core structure and so reduces the critical applied shear stress for glide of the <1 0 0> dislocation. It is concluded that the response of the <1 0 0> edge dislocation to temperature or applied stress determines specific reaction pathways occurring between a moving dislocation and 1/2<1 1 1> dislocation loops. The implications of this for plastic flow in unirradiated and irradiated ferritic materials are discussed and demonstrated by examples.
Strongly non-local modelling of dislocation transport and pile-up
NASA Astrophysics Data System (ADS)
Rezaei Mianroodi, Jaber; Peerlings, Ron; Svendsen, Bob
2016-04-01
The purpose of this work is the continuum modelling of transport and pile-up of infinite discrete dislocation walls driven by non-local interaction and external loading. To this end, the underlying model for dislocation wall interaction is based on the non-singular Peierls-Nabarro (PN) model for the dislocation stress field. For simplicity, attention is restricted to walls consisting of single-sign dislocations and to continuous wall distributions on a single glide plane. In this context, the influence of strongly non-local (SNL; long-range) interaction, and its approximation as weakly non-local (WNL; short-range) are studied in the context of interaction- and external-load-driven wall pile-up at a boundary. The pile-up boundary is modelled via a spatially dependent dislocation mobility which decreases to zero at the boundary. The pile-up behaviour predicted by the current SNL-based continuous wall distribution modelling is consistent with that predicted by discrete wall distribution modelling. Both deviate substantially from the pile-up behaviour predicted by WNL-based continuous wall distribution modelling. As such, it is clearly essential to account in continuum models for the intrinsic SNL character of the interaction between same-sign dislocations 'close' to the boundary. Gradient-based WNL 'approximation' of this interaction is not justified.
NASA Astrophysics Data System (ADS)
Yonemura, Mitsuharu; Inoue, Koji
2016-08-01
The systematic change in the dislocation density and characteristics that develop under cold rolling as a simulated deformation was studied in order to examine the fundamental behavior of dislocations in terms of the dislocation substructure formation. In particular, the dislocation density was quantified by X-ray line profile analysis (XLPA), which is effective for quantifying the dislocation density and character; positron annihilation lifetime (PAL), which is sensitive to vacancy-type lattice defects; the Bailey-Hirsch equation from the hardness (Hv); and transmission electron microscopy (TEM). The strain dependency of the dislocation density analyzed by XLPA, PAL, TEM, and Hv showed a similar tendency with an increase in the dislocation. In particular, the dislocation density by XLPA had good agreement with the results of TEM at low strain levels and with PAL at high strain levels. As a result, a combination of these techniques successfully showed the behavior of the dislocation substructure.
Discrete breathers in crystals
NASA Astrophysics Data System (ADS)
Dmitriev, S. V.; Korznikova, E. A.; Baimova, Yu A.; Velarde, M. G.
2016-05-01
It is well known that periodic discrete defect-containing systems, in addition to traveling waves, support vibrational defect-localized modes. It turned out that if a periodic discrete system is nonlinear, it can support spatially localized vibrational modes as exact solutions even in the absence of defects. Since the nodes of the system are all on equal footing, it is only through the special choice of initial conditions that a group of nodes can be found on which such a mode, called a discrete breather (DB), will be excited. The DB frequency must be outside the frequency range of the small-amplitude traveling waves. Not resonating with and expending no energy on the excitation of traveling waves, a DB can theoretically conserve its vibrational energy forever provided no thermal vibrations or other perturbations are present. Crystals are nonlinear discrete systems, and the discovery in them of DBs was only a matter of time. It is well known that periodic discrete defect-containing systems support both traveling waves and vibrational defect-localized modes. It turns out that if a periodic discrete system is nonlinear, it can support spatially localized vibrational modes as exact solutions even in the absence of defects. Because the nodes of the system are all on equal footing, only a special choice of the initial conditions allows selecting a group of nodes on which such a mode, called a discrete breather (DB), can be excited. The DB frequency must be outside the frequency range of small-amplitude traveling waves. Not resonating with and expending no energy on the excitation of traveling waves, a DB can theoretically preserve its vibrational energy forever if no thermal vibrations or other perturbations are present. Crystals are nonlinear discrete systems, and the discovery of DBs in them was only a matter of time. Experimental studies of DBs encounter major technical difficulties, leaving atomistic computer simulations as the primary investigation tool. Despite
Effect of Mixed Dislocations on Nonlinear Acoustic Responses in Plastic Deformation Materials
NASA Astrophysics Data System (ADS)
Zhu, Wujun; Xiang, Yanxun; Xuan, Fu-Zhen; Zhang, Haiyan
An analytical model is proposed for describing the influence of mixed dislocation on the acoustic nonlinearity in the plastically deformed materials, which is derived based on the dislocation line energy and variable line tension. Based on the proposed model, the interaction of nonlinear plane longitudinal wave with the plastically deformed materials was simulated in this article. The simulation was validated by the experimental measurement for the satisfactory consistency. Both simulation and experimental results reveal monotonically increasing tendency of the normalized nonlinear parameter with the plastic strain, which is mainly attributed to the dislocation evolution according to microscopic study.
Comas, Mercè; Arrospide, Arantzazu; Mar, Javier; Sala, Maria; Vilaprinyó, Ester; Hernández, Cristina; Cots, Francesc; Martínez, Juan; Castells, Xavier
2014-01-01
Objective To assess the budgetary impact of switching from screen-film mammography to full-field digital mammography in a population-based breast cancer screening program. Methods A discrete-event simulation model was built to reproduce the breast cancer screening process (biennial mammographic screening of women aged 50 to 69 years) combined with the natural history of breast cancer. The simulation started with 100,000 women and, during a 20-year simulation horizon, new women were dynamically entered according to the aging of the Spanish population. Data on screening were obtained from Spanish breast cancer screening programs. Data on the natural history of breast cancer were based on US data adapted to our population. A budget impact analysis comparing digital with screen-film screening mammography was performed in a sample of 2,000 simulation runs. A sensitivity analysis was performed for crucial screening-related parameters. Distinct scenarios for recall and detection rates were compared. Results Statistically significant savings were found for overall costs, treatment costs and the costs of additional tests in the long term. The overall cost saving was 1,115,857€ (95%CI from 932,147 to 1,299,567) in the 10th year and 2,866,124€ (95%CI from 2,492,610 to 3,239,638) in the 20th year, representing 4.5% and 8.1% of the overall cost associated with screen-film mammography. The sensitivity analysis showed net savings in the long term. Conclusions Switching to digital mammography in a population-based breast cancer screening program saves long-term budget expense, in addition to providing technical advantages. Our results were consistent across distinct scenarios representing the different results obtained in European breast cancer screening programs. PMID:24832200
Stafford, P.L.
1996-05-01
Simulations of a tritium tracer experiment in fractured shale saprolite, conducted at the Oak Ridge National Laboratory, were performed using 1D and 2D equivalent porous medium (EPM) and discrete-fracture/matrix-diffusion (DFMD) models. The models successfully reproduced the general shape of the breakthrough curves in down-gradient monitoring wells which are characterized by rapid first arrival, a slow-moving center of mass, and a persistent ``tail`` of low concentration. In plan view, the plume shows a large degree of transverse spreading with the width almost as great as the length. EPM models were sensitive to dispersivity coefficient values which had to be large (relative to the 3.7m distance between the injection and monitoring wells) to fit the tail and transverse spreading. For example, to fit the tail a longitudinal dispersivity coefficient, {alpha}{sub L}, of 0.8 meters for the 2D simulations was used. To fit the transverse spreading, a transverse dispersivity coefficient, {alpha}{sub T}, of 0.8 to 0.08 meters was used indicating an {alpha}{sub L}/{alpha}{sub T} ratio between 10 and 1. Transverse spreading trends were also simulated using a 2D DFMD model using a few larger aperture fractures superimposed onto an EPM. Of the fracture networks studied, only those with truncated fractures caused transverse spreading. Simulated tritium levels in all of the cases were larger than observed values by a factor of approximately 100. Although this is partly due to input of too much tritium mass by the models it appears that dilution in the wells, which were not purged prior to sampling, is also a significant factor. The 1D and 2D EPM models were fitted to monitoring data from the first five years of the experiment and then used to predict future tritium concentrations.
NASA Astrophysics Data System (ADS)
Watanabe, N.; Wong, L.; Bloecher, G.; Cacace, M.; Kolditz, O.
2012-12-01
We present our recent development of the finite element method (FEM) for simulating coupled thermo-hydro-mechanical (THM) processes in discretely fractured porous media and an application to geothermal reservoir modeling for the research test site Gross Schoenebeck in Germany operated by the GFZ German Research Centre for Geosciences. Numerical analysis of multi-physics problems in fractured rocks is important for various geotechnical applications. In particular for enhanced geothermal reservoirs where induced fractures and possibly natural fault systems dominate the system behavior, explicit modeling of those characteristic fractures (i.e. discrete fracture models) is essential to get more detailed understanding of in-situ processes and reliable estimations of heat extraction from those deep reservoirs. However, as fractures are mechanical discontinuities, it is difficult to solve the problems using continuity based numerical methods such as the FEM. Currently, equivalent porous medium or multiple continuum model approaches are often only the way to model fractured rocks with the FEM. The authors have recently developed lower-dimensional interface elements (LIEs) for modeling mechanics-involved coupled processes with pre-existing fractures (Watanabe et al. 2012 IJNME). The method does not require any double nodes unlike conventional interface elements. Moreover, for coupled problems, the approach allows for the use of a single mesh for both mechanical and other related processes such as flow and transport. All the code developments have been carried out within the scientific open source project OpenGeoSys (www.opengeosys.net) (Kolditz et al. 2012 EES). Using both traditional and new simulation techniques, a geothermal reservoir model for the research test site Gross Schoenebeck has been developed. Unstructured meshing of the complex faulted reservoir including both rock matrix and fracture elements has been conducted using recently developed automatic
Congenital dislocation of the knee.
Ko, J Y; Shih, C H; Wenger, D R
1999-01-01
Between February 1988 and June 1995, 24 congenital dislocations of the knee joints (17 patients) were reduced with closed methods including immediate reduction, serial casting, or traction in patients from 10 min to 26 days old. At an average follow-up of 4 years and 10 months, an excellent or good result was achieved if there were no associated anomalies. Fair or poor results were the result of delayed treatment or associated musculoskeletal anomalies including arthrogryposis multiplex congenita or Larsen's syndrome. Routine check of the hip dislocation is suggested. Diagnosis with manual testing was difficult, and other methods such as radiography or sonography were suggested in combination to detect hip dysplasia. The dislocated knee should be reduced before treating the hip dislocation. Concomitant treatment of the congenital dislocation of the knee and the hip with Pavlik harness provided satisfactory results. When late, progressive, genu valgus deformity occurred because of global instability of the knee and asymmetric physeal growth, reconstruction of the medial structures of the knee and prolonged bracing provided good results. PMID:10088699
Dislocations and other topological oddities
NASA Astrophysics Data System (ADS)
Pieranski, Pawel
2016-03-01
We will show that the book Dislocations by Jacques Friedel, published half a century ago, can still be recommended, in agreement with the author's intention, as a textbook "for research students at University and for students at engineering schools as well as for research engineers". Indeed, today dislocations are known to occur not only in solid crystals but also in many other systems discovered more recently such as colloidal crystals or liquid crystals having periodic structures. Moreover, the concept of dislocations is an excellent starting point for lectures on topological defects occurring in systems equipped with order parameters resulting from broken symmetries: disclinations in nematic or hexatic liquid crystals, dispirations in chiral smectics or disorientations in lyotropic liquid crystals. The discussion of dislocations in Blue Phases will give us an opportunity to call on mind Sir Charles Frank, friend of Jacques Friedel since his Bristol years, who called these ephemeral mesophases "topological oddities". Being made of networks of disclinations, Blue Phases are similar to Twist Grain Boundary (TGB) smectic phases, which are made of networks of screw dislocations and whose existence was predicted by de Gennes in 1972 on the basis of the analogy between smectics and superconductors. We will stress that the book by Jacques Friedel contains seeds of this analogy.
NASA Astrophysics Data System (ADS)
Gu, Chuan; Botto, Lorenzo
2015-11-01
The adsorption of solid particles to fluid interfaces is exploited in several multiphase flow technologies, and plays a fundamental role in the dynamics of particle-laden drops. A fundamental question is how the particles modify the effective mechanical properties of the interface. Using a fast Eulerian-Lagrangian model for interfacial colloids, we have simulated a pendant drop whose surface is covered with spherical particles having short-range repulsion. The interface curvature induces non-uniform and anisotropic interfacial stresses, which we calculate by an interfacial extension of the Irving-Kirkwood formula. The isotropic component of this stress, related to the effective surface tension, is in good agreement with that calculated by fitting the drop shape to the Young-Laplace equation. The anisotropic component, related to the interfacial shear elasticity, is highly non uniform: small at the drop apex, significant along the drop sides. The reduction in surface tension can be substantial even below maximum surface packing. We illustrate this point by simulating phase-coarsening of a two-phase mixture in which the presence of interfacial particles ``freezes'' the coarsening process, for surface coverage well below maximum packing This work is supported by the EU through the Marie Curie Grant FLOWMAT (618335).
Dislocation emission from a three-dimensional crack -- A large-scale molecular dynamics study
Zhou, S.J.; Beazley, D.M.; Lomdahl, P.S.; Voter, A.F.; Holian, B.L.
1996-12-31
A series of massively parallel molecular dynamics simulations with up to 35 million atoms is performed to investigate dislocation emission from a three-dimensional crack. The authors observe dislocation loops emitted from the crack front--the first time this has been seen in computer simulations. The sequence of dislocation emission in the process of crack blunting process strongly depends on the crystallographic orientation of the crack front and differs strikingly from anything previously conjectured. This finding is essential to establish a precise dislocation emission criterion (i.e., intrinsic ductility criterion). They also find that boundary conditions and interatomic force laws have a significant effect on jogging or blunting dislocation emission modes.
Irreducible dislocation of the knee.
Schaefer, R A; Bellafiore, V A; Corzatt, R D
1999-11-01
Irreducible knee dislocation is a rare injury. This case report describes a knee dislocation in a 39-year-old male U.S. Army noncommissioned officer who was injured while playing in a softball game. Arthroscopy showed the medial collateral ligament and capsule to be locked in the intercondylar notch, covering the medial femoral condyle. Arthrotomy and open reduction were required. Staged posterior cruciate ligament reconstruction using patellar tendon autograft was later performed. Review of the magnetic resonance imaging scan showed the irreducible lesion. The diagnostic clinical and radiographic features of this unusual injury are described.
Bipolar dislocation of the clavicle.
Jiang, Wei; Gao, Shu-Guang; Li, Yu-Sheng; Lei, Guang-Hua
2012-11-01
Bipolar dislocation of the clavicle at acromioclavicular and sternoclavicular joint is an uncommon traumatic injury. The conservative treatments adopted in the past is associated with redislocation dysfunction and deformity. A 41 years old lady with bipolar dislocation of right shoulder is treated surgically by open reduction and internal fixation by oblique T-plate at sternoclavicular joint and Kirschner wire stabilization at acromioclavicular joint. The patient showed satisfactory recovery with full range of motion of the right shoulder and normal muscular strength. The case reported in view of rarity and at 2 years followup. PMID:23325981
Yifat, Jonathan; Gannot, Israel
2015-03-01
Early detection of malignant tumors plays a crucial role in the survivability chances of the patient. Therefore, new and innovative tumor detection methods are constantly searched for. Tumor-specific magnetic-core nano-particles can be used with an alternating magnetic field to detect and treat tumors by hyperthermia. For the analysis of the method effectiveness, the bio-heat transfer between the nanoparticles and the tissue must be carefully studied. Heat diffusion in biological tissue is usually analyzed using the Pennes Bio-Heat Equation, where blood perfusion plays an important role. Malignant tumors are known to initiate an angiogenesis process, where endothelial cell migration from neighboring vasculature eventually leads to the formation of a thick blood capillary network around them. This process allows the tumor to receive its extensive nutrition demands and evolve into a more progressive and potentially fatal tumor. In order to assess the effect of angiogenesis on the bio-heat transfer problem, we have developed a discrete stochastic 3D model & simulation of tumor-induced angiogenesis. The model elaborates other angiogenesis models by providing high resolution 3D stochastic simulation, capturing of fine angiogenesis morphological features, effects of dynamic sprout thickness functions, and stochastic parent vessel generator. We show that the angiogenesis realizations produced are well suited for numerical bio-heat transfer analysis. Statistical study on the angiogenesis characteristics was derived using Monte Carlo simulations. According to the statistical analysis, we provide analytical expression for the blood perfusion coefficient in the Pennes equation, as a function of several parameters. This updated form of the Pennes equation could be used for numerical and analytical analyses of the proposed detection and treatment method.
NASA Astrophysics Data System (ADS)
Selroos, J. O.; Appleyard, P.; Bym, T.; Follin, S.; Hartley, L.; Joyce, S.; Munier, R.
2015-12-01
In 2011 the Swedish Nuclear Fuel and Waste Management Company (SKB) applied for a license to start construction of a final repository for spent nuclear fuel at Forsmark in Northern Uppland, Sweden. The repository is to be built at approximately 500 m depth in crystalline rock. A stochastic, discrete fracture network (DFN) concept was chosen for interpreting the surface-based (incl. boreholes) data, and for assessing the safety of the repository in terms of groundwater flow and flow pathways to and from the repository. Once repository construction starts, also underground data such as tunnel pilot borehole and tunnel trace data will become available. It is deemed crucial that DFN models developed at this stage honors the mapped structures both in terms of location and geometry, and in terms of flow characteristics. The originally fully stochastic models will thus increase determinism towards the repository. Applying the adopted probabilistic framework, predictive modeling to support acceptance criteria for layout and disposal can be performed with the goal of minimizing risks associated with the repository. This presentation describes and illustrates various methodologies that have been developed to condition stochastic realizations of fracture networks around underground openings using borehole and tunnel trace data, as well as using hydraulic measurements of inflows or hydraulic interference tests. The methodologies, implemented in the numerical simulators ConnectFlow and FracMan/MAFIC, are described in some detail, and verification tests and realistic example cases are shown. Specifically, geometric and hydraulic data are obtained from numerical synthetic realities approximating Forsmark conditions, and are used to test the constraining power of the developed methodologies by conditioning unconditional DFN simulations following the same underlying fracture network statistics. Various metrics are developed to assess how well the conditional simulations compare to
Yifat, Jonathan; Gannot, Israel
2015-03-01
Early detection of malignant tumors plays a crucial role in the survivability chances of the patient. Therefore, new and innovative tumor detection methods are constantly searched for. Tumor-specific magnetic-core nano-particles can be used with an alternating magnetic field to detect and treat tumors by hyperthermia. For the analysis of the method effectiveness, the bio-heat transfer between the nanoparticles and the tissue must be carefully studied. Heat diffusion in biological tissue is usually analyzed using the Pennes Bio-Heat Equation, where blood perfusion plays an important role. Malignant tumors are known to initiate an angiogenesis process, where endothelial cell migration from neighboring vasculature eventually leads to the formation of a thick blood capillary network around them. This process allows the tumor to receive its extensive nutrition demands and evolve into a more progressive and potentially fatal tumor. In order to assess the effect of angiogenesis on the bio-heat transfer problem, we have developed a discrete stochastic 3D model & simulation of tumor-induced angiogenesis. The model elaborates other angiogenesis models by providing high resolution 3D stochastic simulation, capturing of fine angiogenesis morphological features, effects of dynamic sprout thickness functions, and stochastic parent vessel generator. We show that the angiogenesis realizations produced are well suited for numerical bio-heat transfer analysis. Statistical study on the angiogenesis characteristics was derived using Monte Carlo simulations. According to the statistical analysis, we provide analytical expression for the blood perfusion coefficient in the Pennes equation, as a function of several parameters. This updated form of the Pennes equation could be used for numerical and analytical analyses of the proposed detection and treatment method. PMID:24462603
Dislocation Dynamics in Multishell Carbon Nano-Onions
NASA Astrophysics Data System (ADS)
Dumitrica, Traian; Akatyeva, Evgeniya; Huang, Jianyu
2011-03-01
Graphite has long served as a model material to understand dislocations. An early work on natural graphite provided factual evidence for the existence of screw dislocations. Recently, synthetic carbon nanostructures began to be explored in order to understand dislocations at the nanoscale. Here we study the 1/ 2 0001 > edgedislocationinnestedmultishellcarbononions [ 1 ] . Wereportinsituelectronmicroscopyobservationsofdislocationdissociationandannihilationprocessesinindividualnanometer - sizedcarbononions . Essentialfortheseprocessesisthecounterintuitivemotionofthe 1 / 2 0001 edge from the outer surface to the inner region, which cross-links or unlinks a large number of shells. The correlation with atomistic simulations and analysis of the energy, which separates the strain and edge components, indicates that this inward glide originates in the reduction of edge with each inwards glide step, an effect specific to the spherical topology. We thank NSF CAREER Grant No. CMMI-0747684, NSF Grant No. DMR-1006706, and NSF MRSEC Grants No. DMR-0212302 and No. DMR-0819885.
Dislocation nonlinearity and nonlinear wave processes in polycrystals with dislocations
NASA Astrophysics Data System (ADS)
Nazarov, V. E.
2016-09-01
Based on the modification of the linear part of the Granato-Lücke dislocation theory of absorption, the equation of state of polycrystalline solids with dissipative and reactive nonlinearity has been derived. The nonlinear effects of the interaction and self-action of longitudinal elastic waves in such media have been theoretically studied.
Annihilation of interstitial-type dislocation loops in α-Fe during He irradiation
NASA Astrophysics Data System (ADS)
Xu, Q.; Wang, Y. X.; Katakabe, Y.; Iwakiri, H.; Yoshida, N.; Sato, K.; Yoshiie, T.
2011-10-01
Interstitial-type dislocation loops were formed in Fe-9Cr alloys on irradiation with 1-MeV He ions at 673 K. However, with increasing irradiation dose, the dislocation loops shrunk. A molecular dynamics simulation was used to elucidate the mechanism of this unexpected phenomenon. The simulation shows that, although the binding energy of a self-interstitial atom to a dislocation loop is normally greater than that of a vacancy, the energy hierarchy is reversed when He atoms decorate the loop. This may indicates preferential absorption of vacancies, causing loop shrinkage at high doses, consistent with experimental observation.
NASA Astrophysics Data System (ADS)
Sun, Xiao-Yu; Cordier, Patrick; Taupin, Vincent; Fressengeas, Claude; Jahn, Sandro
2016-06-01
We present continuous modelling at inter-atomic scale of a high-angle symmetric tilt boundary in forsterite. The model is grounded in periodic arrays of dislocation and disclination dipoles built on information gathered from discrete atomistic configurations generated by molecular dynamics simulations. The displacement, distortion (strain and rotation), curvature, dislocation and disclination density fields are determined in the boundary area using finite difference and interpolation techniques between atomic sites. The distortion fields of the O, Si and Mg sub-lattices are detailed to compare their roles in the accommodation of lattice incompatibility along the boundary. It is shown that the strain and curvature fields associated with the dislocation and disclination fields in the 'skeleton' O and Si sub-lattices accommodate the tilt incompatibility, whereas the elastic strain and rotation fields of the Mg sub-lattice are essentially compatible and induce stresses balancing the incompatibility stresses in the overall equilibrium.
Simultaneous double interphalangeal dislocation in one finger.
Takami, H; Takahashi, S; Ando, M
2000-01-01
Isolated dislocation of the proximal or distal interphalangeal joint of a finger is common, but simultaneous dislocation of both joints is rare. Three cases of simultaneous dislocations of both interphalangeal joints in the same finger are reported. Closed reduction was easily achieved in all cases.
Dislocated Workers: Neighbors, Friends, Relatives.
ERIC Educational Resources Information Center
Blessington, Robert
1989-01-01
Worker dislocation is a major problem in Wisconsin. Services needed include provision of coping mechanisms, job search methods, and retraining. A partnership between the state and the Wisconsin American Federation of Labor-Congress of Industrial Organizations was created to provide these services and referrals, as well as preventive training…
Financial Dislocations among Divorcing Families.
ERIC Educational Resources Information Center
Little, Marilyn J.
Extensive economic changes may be brought about by divorce. In an attempt to demonstrate that the degree of financial dislocation following divorce depends on three factors--custody arrangements, wife's employment, and social class--data on men's and women's employment, income, and support payments were gathered for 222 divorcing families. Total…
Time-Symmetric Discretization of The Harmonic Oscillator
Antippa, Adel F.; Dubois, Daniel M.
2010-11-24
We explicitly and analytically demonstrate that simple time-symmetric discretization of the harmonic oscillator (used as a simple model of a discrete dynamical system), leads to discrete equations of motion whose solutions are perfectly stable at all time scales, and whose energy is exactly conserved. This result is important for both fundamental discrete physics, as well as for numerical analysis and simulation.
NASA Astrophysics Data System (ADS)
Li, Linmin; Liu, Zhongqiu; Cao, Maoxue; Li, Baokuan
2015-07-01
In the ladle metallurgy process, the bubble movement and slag layer behavior is very important to the refining process and steel quality. For the bubble-liquid flow, bubble movement plays a significant role in the phase structure and causes the unsteady complex turbulent flow pattern. This is one of the most crucial shortcomings of the current two-fluid models. In the current work, a one-third scale water model is established to investigate the bubble movement and the slag open-eye formation. A new mathematical model using the large eddy simulation (LES) is developed for the bubble-liquid-slag-air four-phase flow in the ladle. The Eulerian volume of fluid (VOF) model is used for tracking the liquid-slag-air free surfaces and the Lagrangian discrete phase model (DPM) is used for describing the bubble movement. The turbulent liquid flow is induced by bubble-liquid interactions and is solved by LES. The procedure of bubble coming out of the liquid and getting into the air is modeled using a user-defined function. The results show that the present LES-DPM-VOF coupled model is good at predicting the unsteady bubble movement, slag eye formation, interface fluctuation, and slag entrainment.
Lefebvre, P; Brouillette, L; Felteau, C
1994-12-01
"We suppose that women (couples), who are less than 40 years old, are faced with three types of sequential decisions: the fertility decision, the decision relative to the number of children to have and the decision concerning labour force participation.... We use a nested polychotomous discrete choice model to estimate the responsiveness of the behaviour of 'married' women in Quebec to variations in the expected flow of revenue resulting from changes in the parameters of the personal income tax and in the level of public monetary transfers conditional on the number of children. The model is estimated with micro-data from 9 repeated cross-sections for the years 1975 to 1987 with a full information maximum likelihood method.... This empirical setting is used to simulate the effects of changes made to the fiscal and transfer policies in favor of families with dependent children on fertility, [women's] labor force participation and the importance of spending costs for the two levels of government." (SUMMARY IN ENG) PMID:12291903
Hyman, Jeffrey De'Haven; Aldrich, Garrett Allen; Viswanathan, Hari S.; Makedonska, Nataliia; Karra, Satish
2016-08-25
We characterize how different fracture size-transmissivity relationships influence flow and transport simulations through sparse three-dimensional discrete fracture networks. Although it is generally accepted that there is a positive correlation between a fracture's size and its transmissivity/aperture, the functional form of that relationship remains a matter of debate. Relationships that assume perfect correlation, semicorrelation, and noncorrelation between the two have been proposed. To study the impact that adopting one of these relationships has on transport properties, we generate multiple sparse fracture networks composed of circular fractures whose radii follow a truncated power law distribution. The distribution of transmissivities are selected somore » that the mean transmissivity of the fracture networks are the same and the distributions of aperture and transmissivity in models that include a stochastic term are also the same. We observe that adopting a correlation between a fracture size and its transmissivity leads to earlier breakthrough times and higher effective permeability when compared to networks where no correlation is used. While fracture network geometry plays the principal role in determining where transport occurs within the network, the relationship between size and transmissivity controls the flow speed. Lastly, these observations indicate DFN modelers should be aware that breakthrough times and effective permeabilities can be strongly influenced by such a relationship in addition to fracture and network statistics.« less
Gunzburger, Max
2013-03-12
The work reported is in pursuit of these goals: high-quality unstructured, non-uniform Voronoi and Delaunay grids; improved finite element and finite volume discretization schemes; and improved finite element and finite volume discretization schemes. These are sought for application to spherical and three-dimensional applications suitable for ocean, atmosphere, ice-sheet, and other climate modeling applications.
Surh, M P; Sturgeon, J B; Wolfer, W G
2004-01-16
The microstructural evolution of high purity steel under irradiation is modeled including a dislocation density that evolves simultaneously with void nucleation and growth. The predicted void swelling trends versus temperature, flux, and time are compared to experiment and to earlier calculations with a fixed dislocation density. The behavior is further analyzed within a simplified picture of segregation of irradiation defects to microstructural sinks. Agreement with experimental swelling behavior improves when dislocations co-evolve with the void content versus simulations with a fixed dislocation density. The time-dependent dislocation content dictates the rate of void nucleation and shapes the overall void size distribution so as to give steady swelling behavior over long times.
Atomic scale study of the life cycle of a dislocation in graphene from birth to annihilation
NASA Astrophysics Data System (ADS)
Lehtinen, O.; Kurasch, S.; Krasheninnikov, A. V.; Kaiser, U.
2013-06-01
Dislocations, one of the key entities in materials science, govern the properties of any crystalline material. Thus, understanding their life cycle, from creation to annihilation via motion and interaction with other dislocations, point defects and surfaces, is of fundamental importance. Unfortunately, atomic-scale investigations of dislocation evolution in a bulk object are well beyond the spatial and temporal resolution limits of current characterization techniques. Here we overcome the experimental limits by investigating the two-dimensional graphene in an aberration-corrected transmission electron microscope, exploiting the impinging energetic electrons both to image and stimulate atomic-scale morphological changes in the material. The resulting transformations are followed in situ, atom-by-atom, showing the full life cycle of a dislocation from birth to annihilation. Our experiments, combined with atomistic simulations, reveal the evolution of dislocations in two-dimensional systems to be governed by markedly long-ranging out-of-plane buckling.
The core structure of basal dislocations in deformed sapphire (alpha-Al₂O₃).
Heuer, A H; Jia, C L; Lagerlöf, K P D
2010-11-26
The atomic structure of dislocation cores is decisive for the understanding of plasticity in crystalline solids. The core structure of dislocations in sapphire introduced by high-temperature plastic deformation has been investigated with the use of the negative spherical-aberration imaging technique. The ability of this technique to discriminate oxygen columns from aluminum (Al) columns, combined with reproduction of subtle contrast features by image simulation, leads to a markedly detailed atomic model of the dislocation cores. The partial dislocations are Al-terminated, with electrical neutrality being achieved because half of the Al columns are missing. These partials also undergo core spreading, which results in random occupancy of both tetrahedrally and octahedrally coordinated sites, though Al in tetrahedral coordination never occurs in a perfect crystal. Unusual dislocation core structures may be present in other technologically important nonmetallic solids. PMID:21109669
Solute drag on perfect and extended dislocations
NASA Astrophysics Data System (ADS)
Sills, R. B.; Cai, W.
2016-04-01
The drag force exerted on a moving dislocation by a field of mobile solutes is studied in the steady state. The drag force is numerically calculated as a function of the dislocation velocity for both perfect and extended dislocations. The sensitivity of the non-dimensionalized force-velocity curve to the various controlling parameters is assessed, and an approximate analytical force-velocity expression is given. A non-dimensional parameter S characterizing the strength of the solute-dislocation interaction, the background solute fraction ?, and the dislocation character angle ?, are found to have the strongest influence on the force-velocity curve. Within the model considered here, a perfect screw dislocation experiences no solute drag, but an extended screw dislocation experiences a non-zero drag force that is about 10 to 30% of the drag on an extended edge dislocation. The solutes can change the spacing between the Shockley partials in both stationary and moving extended dislocations, even when the stacking fault energy remains unaltered. Under certain conditions, the solutes destabilize an extended dislocation by either collapsing it into a perfect dislocation or causing the partials to separate unboundedly. It is proposed that the latter instability may lead to the formation of large faulted areas and deformation twins in low stacking fault energy materials containing solutes, consistent with experimental observations of copper and stainless steel containing hydrogen.
A molecular dynamics study of nucleation of dislocation in growth of silicon from melt
NASA Astrophysics Data System (ADS)
Zhou, Naigen; Wu, Xiaoyuan; Wei, Xiuqin; Zhou, Lang; Wan, Yuepeng; Hu, Dongli
2016-06-01
Molecular dynamics (MD) simulations of growths of crystalline silicon from the melt along <100>, <110> and <112> directions have been carried out. Tersoff potential is employed for computing atomic interaction. The results show that in the growths along <100>, <110>, no dislocation was formed, while in the growth along <112>, more than one dislocations formed. The dislocation formed is identified as a partial dislocation lying on an {111} plane, with segments of 30° partial dislocation, 90° partial dislocations and some kinks. The dislocation nucleates stochastically at the crystal/melt interface, where atoms interact with each other to form at least two units of stable periodic non-six-member-ring groups. Once formed, it extends with the crystal growth, with its two ends attached to the crystal/melt interface. The <112> growth distinguished from the <100> and <110> growths by its prone-to-{111}-faceting and twinning, which may be the cause of the significantly higher probability of dislocation nucleation in the <112> growth.
Modelling dislocation cores in MgSiO3 perovskite
NASA Astrophysics Data System (ADS)
Cordier, P.; Carrez, P.; Gouriet, K.; Kraych, A.
2012-12-01
MgSiO3 perovskite is the most abundant mineral of the Earth's lower mantle (i.e. between 700 and 2900 km depth) and accounts for half of Earth's mass. At lower mantle pressures (25-135 GPa) MgSiO3 crystallises in a distorted (orthorhombic) perovskite structure (described in the following using the Pbnm space group). In this structure, SiO6 octahedra are tilted with tilt angles increasing with increasing pressure. Since it is very difficult to perform deformation experiments under the extreme P, T conditions of the lower mantle, little is known about plastic deformation of MgSiO3 perovskite and its slip systems are still a matter of debate. To overcome this difficulty, we model dislocation core structures in this mineral taking into account the influence of pressure. In this study, we focus on dislocation core structures of dislocations with [100] and [010] Burgers vectors (which derive from <110> Burgers vectors of the underlying pseudo-cubic structure). Atomistic calculations are performed using pair-wise potentials as implemented in the LAMMPS code. The choice of potentials was initially validated by comparing generalized stacking fault (GSF) energies to similar calculations performed with the density functional theory (DFT). The core structures of screw dislocations are calculated using two independent methods. The first one is based on Peierls-Nabarro-Galerkin simulations involving GSF as an input. Direct calculations have also bee performed using cluster approach. It turns out that screw dislocations with [100] Burgers vector are characterised by a core mostly spread in the (010) plane. The core exhibits two edge-sharing octahedra in a configuration very similar to that modelled in SrTiO3 cubic perovskite. The structure of [010] screw dislocations is more complex with dissociation into two, non-collinear partial dislocations with a significant non-screw component. Both dislocations exhibit high Peierls stresses. This illustrates the effect of orthorhombic
Determinant Expressions for Discrete Integrable Maps
NASA Astrophysics Data System (ADS)
Sogo, Kiyoshi
2006-08-01
Explicit formulas for several discrete integrable maps with periodic boundary condition are obtained, which give the sequential time developments in a form of the quotient of successive determinants of tri-diagonal matrices. We can expect that such formulas make the corresponding numerical simulations simple and stable. The cases of discrete Lotka-Volterra and discrete KdV equations are demonstrated by using the common algorithm computing determinants of tri-diagonal matrices.
NASA Astrophysics Data System (ADS)
Belabbas, I.; Chen, J.; Heggie, M. I.; Latham, C. D.; Rayson, M. J.; Briddon, P. R.; Nouet, G.
2016-10-01
We have performed first principles simulations, based on density functional theory (DFT), to investigate the core properties of the basal a -type screw dislocation in wurtzite gallium nitride. Our calculations demonstrate that the fully coordinated shuffle core configuration is the most energetically favourable. The calculated electronic structure of the a -type screw dislocation was found to exhibit exclusively shallow gap states which are not associated with any extended metallization. This may explain why a -type screw dislocations are less detrimental to the performance of GaN based electronic devices than c -type screw dislocations.
Wang, Yi; Ruterana, Pierre; Chen, Jun; Kret, Slawomir; El Kazzi, Salim; Genevois, Cecile; Desplanque, Ludovic; Wallart, Xavier
2013-10-01
Determining the atomic structure of misfit dislocations at highly lattice mismatched interface is essential to optimize the quality of the epitaxial layer. Here, with aberration corrected scanning transmission electron microscopy at sub-Angstrom resolution and molecular dynamics simulation, we investigated the atomic structure of misfit dislocations at GaSb/GaAs interface. New types of Lomer misfit dislocation formed on an Sb wetting monolayer were observed, in contrast to a conventional misfit dislocation whose core is located at interface. These Sb-mediated dislocations have highly localized cores and offer more capability to confine the mismatch strain at the interface. The low strain atomic configuration of Sb-mediated dislocations is driven by minimization of the core energy. This unveiled mechanism may pave the way to the growth of high quality hetero-epitaxial layers. PMID:24024581
Surh, M P; Sturgeon, J B; Wolfer, W G
2002-06-13
Void swelling in structural materials used for nuclear reactors is characterized by an incubation period whose duration largely determines the usefulness of the material for core components. Significant evolution of the dislocation and void microstructures that control radiation-induced swelling can occur during this period. Thus, a theory of incubation must treat time-dependent void nucleation in combination with dislocation evolution, in which the sink strengths of voids and dislocations change in concert. We present theoretical results for void nucleation and growth including the time-dependent, self-consistent coupling of point defect concentrations to the evolution of both void populations and dislocation density. Simulations show that the incubation radiation dose is a strong function of the starting dislocation density and of the dislocation bias factors for vacancy and interstitial absorption. Irradiation dose rate and temperature also affect the duration of incubation. The results are in general agreement with experiment for high purity metals.
Wang, Yi; Ruterana, Pierre; Chen, Jun; Kret, Slawomir; El Kazzi, Salim; Genevois, Cecile; Desplanque, Ludovic; Wallart, Xavier
2013-10-01
Determining the atomic structure of misfit dislocations at highly lattice mismatched interface is essential to optimize the quality of the epitaxial layer. Here, with aberration corrected scanning transmission electron microscopy at sub-Angstrom resolution and molecular dynamics simulation, we investigated the atomic structure of misfit dislocations at GaSb/GaAs interface. New types of Lomer misfit dislocation formed on an Sb wetting monolayer were observed, in contrast to a conventional misfit dislocation whose core is located at interface. These Sb-mediated dislocations have highly localized cores and offer more capability to confine the mismatch strain at the interface. The low strain atomic configuration of Sb-mediated dislocations is driven by minimization of the core energy. This unveiled mechanism may pave the way to the growth of high quality hetero-epitaxial layers.
An atomistically validated continuum model for strain relaxation and misfit dislocation formation
NASA Astrophysics Data System (ADS)
Zhou, X. W.; Ward, D. K.; Zimmerman, J. A.; Cruz-Campa, J. L.; Zubia, D.; Martin, J. E.; van Swol, F.
2016-06-01
In this paper, molecular dynamics (MD) calculations have been used to examine the physics behind continuum models of misfit dislocation formation and to assess the limitations and consequences of approximations made within these models. Without compromising the physics of misfit dislocations below a surface, our MD calculations consider arrays of dislocation dipoles constituting a mirror imaged "surface". This allows use of periodic boundary conditions to create a direct correspondence between atomistic and continuum representations of dislocations, which would be difficult to achieve with free surfaces. Additionally, by using long-time averages of system properties, we have essentially reduced the errors of atomistic simulations of large systems to "zero". This enables us to deterministically compare atomistic and continuum calculations. Our work results in a robust approach that uses atomistic simulation to accurately calculate dislocation core radius and energy without the continuum boundary conditions typically assumed in the past, and the novel insight that continuum misfit dislocation models can be inaccurate when incorrect definitions of dislocation spacing and Burgers vector in lattice-mismatched systems are used. We show that when these insights are properly incorporated into the continuum model, the resulting energy density expression of the lattice-mismatched systems is essentially indistinguishable from the MD results.
A study of conditions for dislocation nucleation in coarser-than-atomistic scale models
NASA Astrophysics Data System (ADS)
Garg, Akanksha; Acharya, Amit; Maloney, Craig E.
2015-02-01
We perform atomistic simulations of dislocation nucleation in defect free crystals in 2 and 3 dimensions during indentation with circular (2D) or spherical (3D) indenters. The kinematic structure of the theory of Field Dislocation Mechanics (FDM) is shown to allow the identification of a local feature of the atomistic velocity field in these simulations as indicative of dislocation nucleation. It predicts the precise location of the incipient spatially distributed dislocation field, as shown for the cases of the Embedded Atom Method potential for Al and the Lennard-Jones pair potential. We demonstrate the accuracy of this analysis for two crystallographic orientations in 2D and one in 3D. Apart from the accuracy in predicting the location of dislocation nucleation, the FDM based analysis also demonstrates superior performance than existing nucleation criteria in not persisting in time beyond the nucleation event, as well as differentiating between phase boundary/shear band and dislocation nucleation. Our analysis is meant to facilitate the modeling of dislocation nucleation in coarser-than-atomistic scale models of the mechanics of materials.
3D dislocation dynamics: stress-strain behavior and hardening mechanisms in FCC and BCC metals
Hirth, J P; Rhee, M; Zhib, H M; de la Rubia, T D
1999-02-19
A dislocation dynamics (DD) model for plastic deformation, connecting the macroscopic mechanical properties to basic physical laws governing dislocation mobility and related interaction mechanisms, has been under development. In this model there is a set of critical reactions that determine the overall results of the simulations, such as the stress-strain curve. These reactions are, annihilation, formation of jogs, junctions, and dipoles, and cross-slip. In this paper we discuss these reactions and the manner in which they influence the simulated stress- strain behavior in fcc and bcc metals. In particular, we examine the formation (zipping) and strength of dipoles and junctions, and effect of jogs, using the dislocation dynamics model. We show that the strengths (unzipping) of these reactions for various configurations can be determined by direct evaluation of the elastic interactions. Next, we investigate the phenomenon of hardening in metals subjected to cascade damage dislocations. The microstructure investigated consists of small dislocation loops decorating the mobile dislocations. Preliminary results reveal that these loops act as hardening agents, trapping the dislocations and resulting in increased hardening.
Dislocation of the knee: imaging findings.
Shearer, Damon; Lomasney, Laurie; Pierce, Kenneth
2010-01-01
Dislocations of the knee are relatively uncommon injuries. However, the incidence of this injury appears to be increasing. Knee dislocations are most often high velocity blunt injuries, with motor vehicle accidents being a frequent etiology. Other causes include falls from height, athletic injuries, farming and industrial accidents, and even low velocity mechanisms such as a misstep into a hole. Likewise, minor trauma in the morbidly obese is increasingly recognized as a mechanism of knee dislocation. Multiple forms of dislocation exist, with the common factor being disruption of the tibiofemoral articulation. Dislocation can occur in a variety of directions depending on the mechanism of injury. The most common dislocation is anterior, which may be seen in hyperextension injuries such as martial arts kicking. The "dashboard injury" of motor vehicle accidents can result in a posterior dislocation of the knee. Lateral and rotary dislocations are less common. Knee dislocation is more commonly diagnosed in men, with a mean age of 23 to 31 years old. This is the very patient population encountered by Special Operations Forces (SOF) healthcare providers. Given the mechanisms of injury noted above, it is reasonable to conclude that knee dislocations may be seen in a young, active SOF patient population, particularly those engaged in parachuting, fast-roping/rappelling, driving at high speeds during military operations, and mixed martial arts. PMID:20306414
NASA Astrophysics Data System (ADS)
Reitz, Meredith; Stark, Colin; Hung, Chi-Yao; Smith, Breannan; Grinspin, Eitan; Capart, Herve; Li, Liming; Crone, Timothy; Hsu, Leslie; Ling, Hoe
2014-05-01
A complete theoretical understanding of geophysical granular flow is essential to the reliable assessment of landslide and debris flow hazard and for the design of mitigation strategies, but several key challenges remain. Perhaps the most basic is a general treatment of the processes of internal energy dissipation, which dictate the runout velocity and the shape and scale of the affected area. Currently, dissipation is best described by macroscopic, empirical friction coefficients only indirectly related to the grain-scale physics. Another challenge is describing the forces exerted at the boundaries of the flow, which dictate the entrainment of further debris and the erosion of cohesive surfaces. While the granular effects on these boundary forces have been shown to be large compared to predictions from continuum approximations, the link between granular effects and erosion or entrainment rates has not been settled. Here we present preliminary results of a multi-disciplinary study aimed at improving our understanding of granular flow energy dissipation and boundary forces, through an effort to connect grain-scale physics to macroscopic behaviors. Insights into grain-scale force distributions and energy dissipation mechanisms are derived from discrete contact-dynamics simulations. Macroscopic erosion and flow behaviors are documented from a series of granular flow experiments, in which a rotating drum half-filled with grains is placed within a centrifuge payload, in order to drive effective gravity levels up to ~100g and approach the forces present in natural systems. A continuum equation is used to characterize the flowing layer depth and velocity resulting from the force balance between the down-slope pull of gravity and the friction at the walls. In this presentation we will focus on the effect of granular-specific physics such as force chain networks and grain-grain collisions, derived from the contact dynamics simulations. We will describe our efforts to
Dislocations and Plasticity in bcc Transition Metals at High Pressure
Yang, L H; Tang, M; Moriarty, J A
2009-01-23
Using first-principles electronic structure calculations, quantum-based atomistic simulations and atomistically informed dislocation dynamics (DD) simulations, we have studied individual dislocation behavior and the multiscale modeling of single-crystal plasticity in the prototype bcc transition metals Ta, Mo and V under both ambient and high pressure conditions. The primary focus in this work is on the pressure-dependent structure, mobility and interaction of a/2<111> screw dislocations, which dominate the plastic deformation properties of these materials. At the electronic scale, first-principles calculations of elasticity, ideal strength and generalized stacking fault energy surfaces have been used to validate quantum-based multi-ion interatomic potentials. At the atomistic scale, these potentials have been used in flexible Green's function boundary condition simulations to study the core structure, Peierls stress {tau}{sub P}, thermally activated kink-pair formation and mobility below {tau}{sub P}, and phonon-drag mobility above {tau}{sub P}. These results have then been distilled into analytic velocity laws and used directly in predictive microscale DD simulations of flow stress and resolved yield stress over wide ranges of pressure, temperature and strain rate.
Relaxation plastique d'un film mince par émission de dislocations filantes vis
NASA Astrophysics Data System (ADS)
Bonnet, Roland; Youssef, Sami; Neily, Salem; Gutakowskii, A. K.
2008-03-01
The system formed by a thin film coherent with a crystalline substrate can relax its internal energy by annealing. Threading dislocations emitted after ten minutes annealing at 350 °C of the Si 0.68Ge 0.32/Si(001) heterostructure are observed in transmission electron microscopy, and then identified by comparison to simulated images of angular dislocations placed in a semi infinite medium. They are of screw character, which explains the rapid coverage of the interface by 60° dislocations oriented <110>. To cite this article: R. Bonnet et al., C. R. Physique 9 (2008).
Misfit dislocation gettering by substrate pit-patterning in SiGe films on Si(001)
Grydlik, Martyna; Groiss, Heiko; Brehm, Moritz; Schaeffler, Friedrich; Boioli, Francesca; Montalenti, Francesco; Miglio, Leo; Gatti, Riccardo; Devincre, Benoit
2012-07-02
We show that suitable pit-patterning of a Si(001) substrate can strongly influence the nucleation and the propagation of dislocations during epitaxial deposition of Si-rich Si{sub 1-x}Ge{sub x} alloys, preferentially gettering misfit segments along pit rows. In particular, for a 250 nm layer deposited by molecular beam epitaxy at x{sub Ge} = 15%, extended film regions appear free of dislocations, by atomic force microscopy, as confirmed by transmission electron microscopy sampling. This result is quite general, as explained by dislocation dynamics simulations, which reveal the key role of the inhomogeneous distribution in stress produced by the pit-patterning.
Plastic deformation of tubular crystals by dislocation glide
NASA Astrophysics Data System (ADS)
Beller, Daniel A.; Nelson, David R.
2016-09-01
Tubular crystals, two-dimensional lattices wrapped into cylindrical topologies, arise in many contexts, including botany and biofilaments, and in physical systems such as carbon nanotubes. The geometrical principles of botanical phyllotaxis, describing the spiral packings on cylinders commonly found in nature, have found application in all these systems. Several recent studies have examined defects in tubular crystals associated with crystalline packings that must accommodate a fixed tube radius. Here we study the mechanics of tubular crystals with variable tube radius, with dislocations interposed between regions of different phyllotactic packings. Unbinding and separation of dislocation pairs with equal and opposite Burgers vectors allow the growth of one phyllotactic domain at the expense of another. In particular, glide separation of dislocations offers a low-energy mode for plastic deformations of solid tubes in response to external stresses, reconfiguring the lattice step by step. Through theory and simulation, we examine how the tube's radius and helicity affects, and is in turn altered by, the mechanics of dislocation glide. We also discuss how a sufficiently strong bending rigidity can alter or arrest the deformations of tubes with small radii.
Self-diffusion within the cores of a dissociated glide dislocation in an fcc solid
Hoagland, R.G.; Voter, A.F.; Foiles, S.M.
1998-08-04
This paper focuses on a detailed examination of the formation and migration energies of vacancies in dislocation cores. These features were determined by atomistic methods including molecular statics, elastic band, and kinetic Monte Carlo (KMC) methods and an EAM potential for aluminum applied to a model of a discrete fcc atomic array containing a (a/2)<110> glide dislocation that is dissociated into two Shockley partials separated by an intrinsic fault. The crystallographic orientation of the model is such that one partial is pure edge while the other is a 60{degree} mixed, mostly screw, partial. The results indicate that a vacancy in a dislocation core displays some unusual behavior even for this relatively simple case.
Avalanches in 2D dislocation systems: plastic yielding is not depinning.
Ispánovity, Péter Dusán; Laurson, Lasse; Zaiser, Michael; Groma, István; Zapperi, Stefano; Alava, Mikko J
2014-06-13
We study the properties of strain bursts (dislocation avalanches) occurring in two-dimensional discrete dislocation dynamics models under quasistatic stress-controlled loading. Contrary to previous suggestions, the avalanche statistics differ fundamentally from predictions obtained for the depinning of elastic manifolds in quenched random media. Instead, we find an exponent τ=1 of the power-law distribution of slip or released energy, with a cutoff that increases exponentially with the applied stress and diverges with system size at all stresses. These observations demonstrate that the avalanche dynamics of 2D dislocation systems is scale-free at every applied stress and, therefore, cannot be envisaged in terms of critical behavior associated with a depinning transition.
Coalson, Rob D; Cheng, Mary Hongying
2010-01-28
A discrete-state model of chloride ion motion in a ClC chloride channel is constructed, following a previously developed multi-ion continuous space model of the same system (Cheng, M. H.; Mamonov, A. B.; Dukes, J. W.; Coalson, R. D. J. Phys. Chem. B 2007, 111, 5956) that included a simplistic representation of the fast gate in this channel. The reducibility of the many-body continuous space to the eight discrete-state model considered in the present work is examined in detail by performing three-dimensional Brownian dynamics simulations of each allowed state-to-state transition in order to extract the appropriate rate constant for this process, and then inserting the pairwise rate constants thereby obtained into an appropriate set of kinetic master equations. Experimental properties of interest, including the rate of Cl(-) ion permeation through the open channel and the average rate of closing of the fast gate as a function of bulk Cl(-) ion concentrations in the intracellular and extracellular electrolyte reservoirs are computed. Good agreement is found between the results obtained via the eight discrete-state model versus the multi-ion continuous space model, thereby encouraging continued development of the discrete-state model to include more complex behaviors observed experimentally in these channels.
Formation of dislocation loops during He clustering in bcc Fe
NASA Astrophysics Data System (ADS)
Gao, N.; Van Swygenhoven, H.; Victoria, M.; Chen, J.
2011-11-01
The clustering of helium in bcc (body centered cubic) iron and the growth of a helium bubble are simulated at the atomistic level for the helium-rich vacancy-poor condition. It is shown that a \\frac{1}{2}\\langle 111\\rangle dislocation loop is formed as a sequential collection of <111> crowdions, the latter being the most stable self-interstitial atom configuration in the presence of a He cluster.
Worker Dislocation. Case Studies of Causes and Cures.
ERIC Educational Resources Information Center
Cook, Robert F., Ed.
Case studies were made of the following dislocated worker programs: Cummins Engine Company Dislocated Worker Project; GM-UAW Metropolitan Pontiac Retraining and Employment Program; Minnesota Iron Range Dislocated Worker Project; Missouri Dislocated Worker Program Job Search Assistance, Inc.; Hillsborough, North Carolina, Dislocated Worker Project;…
Microdiffraction Analysis of Hierarchical Dislocation Organization
Barabash, R.I.; Ice, G.E.
2007-12-19
This article describes how x-ray microdiffraction is influenced by the number, kind, and organization of dislocations. Particular attention is placed on micro-Laue diffraction, where polychromatic x-rays are diffracted into characteristic Laue patterns that are sensitive to the dislocation content and arrangement. Diffraction is considered for various stages of plastic deformation. For early stages of plastic deformation with random dislocation spacing, the intensity in reciprocal space is redistributed about Laue spots with a length scale proportional to the number of dislocations within the sample volume and with a characteristic shape that depends on the kinds of dislocations and the momentum transfer vector. Unpaired dislocations that contribute to lattice rotations cause the largest redistribution of scattered intensity. In later stages of plastic deformation, strong interactions between individual dislocations cause them to organize into correlated arrangements. Here again, xray diffraction Laue spots are broadened in proportion to the number of excess (unpaired) dislocations inside the wall and to the total number of unpaired walls, but the broadening can be discontinuous. With microdiffraction it is possible to quantitatively test models of dislocation organization.
Congenital dislocation of the patella - clinical case.
Miguel Sá, Pedro; Raposo, Filipa; Santos Carvalho, Manuel; Alegrete, Nuno; Coutinho, Jorge; Costa, Gilberto
2016-01-01
Congenital patellar dislocation is a rare condition in which the patella is permanently dislocated and cannot be reduced manually. The patella develops normally as a sesamoid bone of the femur. This congenital dislocation results from failure of the internal rotation of the myotome that forms the femur, quadriceps muscle and extensor apparatus. It usually manifests immediately after birth, although in some rare cases, the diagnosis may be delayed until adolescence or adulthood. Early diagnosis is important, thereby allowing surgical correction and avoiding late sequelae, including early degenerative changes in the knee. A case of permanent dislocation of the patella is presented here, in a female child aged seven years.
Interaction of run-in edge dislocations with twist grain boundaries in Al-a molecular dynamics study
NASA Astrophysics Data System (ADS)
Chandra, S.; Naveen Kumar, N.; Samal, M. K.; Chavan, V. M.; Patel, R. J.
2016-06-01
Grain boundaries play an important role in outlining the mechanical properties of crystalline materials. They act as sites for absorption/nucleation of dislocations, which are the main carriers of plastic deformation. In view of this, the interactions between edge dislocations and twist grain boundaries-dislocation pileup, dislocation absorption and dislocation emission were explored by performing molecular dynamics simulations in face-centered cubic Al using embedded atom method. The ?1 1 0? twist grain boundaries with various misorientation angles were selected for this purpose. It was found that the misorientation angle of boundary and stress anomalies arising from repeated dislocation absorption at the grain boundaries are the important parameters in determining the ability of the boundary to emit dislocations. Complex network of dislocations results in later stages of deformation, which may have a significant effect on the mechanical properties of the material. The peculiarities of dislocation nucleation, their emission from twist grain boundaries and the ramifications of this study towards development of higher length scale material models are discussed.
An extensive 3D dislocation dynamics investigation of stage-I fatigue crack propagation
NASA Astrophysics Data System (ADS)
Déprés, C.; Prasad Reddy, G. V.; Robertson, C.; Fivel, M.
2014-12-01
Stage-I fatigue crack propagation is investigated using 3D discrete dislocation dynamics (DD) simulations. Slip-based propagation mechanisms and the role of the pre-existing slip band on the crack path are emphasized. Stage-I crack growth is found to be compatible with successive decohesion of the persistent slip band/matrix interface rather than a mere effect of plastic irreversibility. Corresponding crack tip slip displacement magnitude and the associated crack growth rate are evaluated quantitatively at various tip distances from the grain boundary. This shows that grain boundaries systematically amplify slip dispersion ahead of the crack tip and consequently, slow down the stage-I crack growth rate. The results help in developing an original crack propagation model, accounting for the boundary effects relevant to polycrystals. The crack growth trend is then evaluated from calculations of the energy changes due to crack length increments. It is shown that the crack necessarily propagates by increments smaller than 10 nm.
Dislocated interests and climate change
NASA Astrophysics Data System (ADS)
Davis, Steven J.; Diffenbaugh, Noah
2016-06-01
The predicted effects of climate change on surface temperatures are now emergent and quantifiable. The recent letter by Hansen and Sato (2016 Environ. Res. Lett. 11 034009) adds to a growing number of studies showing that warming over the past four decades has shifted the distribution of temperatures higher almost everywhere, with the largest relative effects on summer temperatures in developing regions such as Africa, South America, southeast Asia, and the Middle East (e.g., Diffenbaugh and Scherer 2011 Clim. Change 107 615-24 Anderson 2011 Clim. Change 108 581; Mahlstein et al 2012 Geophys. Res. Lett. 39 L21711). Hansen and Sato emphasize that although these regions are warming disproportionately, their role in causing climate change—measured by cumulative historical CO2 emissions produced—is small compared to the US and Europe, where the relative change in temperatures has been less. This spatial and temporal mismatch of climate change impacts and the burning of fossil fuels is a critical dislocation of interests that, as the authors note, has ‘substantial implications for global energy and climate policies.’ Here, we place Hansen and Sato’s ‘national responsibilities’ into a broader conceptual framework of problematically dislocated interests, and briefly discuss the related challenges for global climate mitigation efforts.
Dislocated interests and climate change
NASA Astrophysics Data System (ADS)
Davis, Steven J.; Diffenbaugh, Noah
2016-06-01
The predicted effects of climate change on surface temperatures are now emergent and quantifiable. The recent letter by Hansen and Sato (2016 Environ. Res. Lett. 11 034009) adds to a growing number of studies showing that warming over the past four decades has shifted the distribution of temperatures higher almost everywhere, with the largest relative effects on summer temperatures in developing regions such as Africa, South America, southeast Asia, and the Middle East (e.g., Diffenbaugh and Scherer 2011 Clim. Change 107 615–24 Anderson 2011 Clim. Change 108 581; Mahlstein et al 2012 Geophys. Res. Lett. 39 L21711). Hansen and Sato emphasize that although these regions are warming disproportionately, their role in causing climate change—measured by cumulative historical CO2 emissions produced—is small compared to the US and Europe, where the relative change in temperatures has been less. This spatial and temporal mismatch of climate change impacts and the burning of fossil fuels is a critical dislocation of interests that, as the authors note, has ‘substantial implications for global energy and climate policies.’ Here, we place Hansen and Sato’s ‘national responsibilities’ into a broader conceptual framework of problematically dislocated interests, and briefly discuss the related challenges for global climate mitigation efforts.
Size-dependent energy in crystal plasticity and continuum dislocation models
Mesarovic, Sinisa Dj.; Forest, Samuel; Jaric, Jovo P.
2015-01-01
In the light of recent progress in coarsening the discrete dislocation mechanics, we consider two questions relevant for the development of a mesoscale, size-dependent plasticity: (i) can the phenomenological expression for size-dependent energy, as quadratic form of Nye's dislocation density tensor, be justified from the point of view of dislocation mechanics and under what conditions? (ii) how can physical or phenomenological expressions for size-dependent energy be computed from dislocation mechanics in the general case of elastically anisotropic crystal? The analysis based on material and slip system symmetries implies the negative answer to the first question. However, the coarsening method developed in response to the second question, and based on the physical interpretation of the size-dependent energy as the coarsening error in dislocation interaction energy, introduces additional symmetries. The result is that the equivalence between the phenomenological and the physical expressions is possible, but only if the multiplicity of characteristic lengths associated with different slip systems, is sacrificed. Finally, we discuss the consequences of the assumption that a single length scale governs the plasticity of a crystal, and note that the plastic dissipation at interfaces has a strong dependence on the length scale embedded in the energy expression. PMID:25792963
Controlled synthesis of layered double hydroxide nanoplates driven by screw dislocations.
Forticaux, Audrey; Dang, Lianna; Liang, Hanfeng; Jin, Song
2015-05-13
Layered double hydroxides (LDHs) are a family of two-dimensional (2D) materials with layered crystal structures that have found many applications. Common strategies to synthesize LDHs lead to a wide variety of morphologies, from discrete 2D nanosheets to nanoflowers. Here, we report a study of carefully controlled LDH nanoplate syntheses using zinc aluminum (ZnAl) and cobalt aluminum (CoAl) LDHs as examples and reveal their crystal growth to be driven by screw dislocations. By controlling and maintaining a low precursor supersaturation using a continuous flow reactor, individual LDH nanoplates with well-defined morphologies were synthesized on alumina-coated substrates, instead of the nanoflowers that result from uncontrolled overgrowth. The dislocation-driven growth was further established for LDH nanoplates directly synthesized using the respective metal salt precursors. Atomic force microscopy revealed screw dislocation growth spirals, and under transmission electron microscopy, thin CoAl LDH nanoplates displayed complex contrast contours indicative of strong lattice strain caused by dislocations. These results suggest the dislocation-driven mechanism is generally responsible for the growth of 2D LDH nanostructures, and likely other materials with layered crystal structures, which could help the rational synthesis of well-defined 2D nanomaterials with improved properties.
Dislocation generation during early stage sintering.
NASA Technical Reports Server (NTRS)
Sheehan, J. E.; Lenel, F. V.; Ansell, G. S.
1973-01-01
Discussion of the effects of capillarity-induced stresses on dislocations during early stage sintering. A special version of Hirth's (1963) theoretical calculation procedures modified to describe dislocation nucleation on planes meeting the sintering body's neck surface obliquely is shown to predict plastic flow at stress levels know to exist between micron size metal particles in the early stages of sintering.
A rare variant of knee dislocation
HUSSIN, P.; MAWARDI, M.; AB HALIM, A.H.
2016-01-01
Knee dislocation is a rare injury. It represents less than 0.2% of orthopaedic injuries. This case reports a rare form of knee dislocation caused by the impact of a high-energy trauma. In these cases the appropriate assessment and management is needed to ensure that patient receives the proper treatment. PMID:27381692
Obesity. A risk factor for knee dislocation.
Marin, E L; Bifulco, S S; Fast, A
1990-06-01
Complete dislocation of the knee joint is a severe injury that is commonly the result of high-velocity injuries and often associated with disruption of the popliteal artery. We report two cases in which obesity appeared to be the principal cause of knee dislocation with vascular compromise. Preventive measures in extremely obese patients are recommended.
Community College Adjustment among Dislocated Workers
ERIC Educational Resources Information Center
Schwitzer, Alan M.; Duggan, Molly H.; Laughlin, Janet T.; Walker, Martha A.
2011-01-01
Community colleges often are catalysts for economic and workforce development in localities with high unemployment or large numbers of dislocated workers. Increasingly, dislocated workers--individuals who have experienced job loss due to occupational closings, reduced workforces, or severe local economic downturns--are enrolling in educational and…
Dislocation of the cuboid bone without fracture.
Gough, D T; Broderick, D F; Januzik, S J; Cusack, T J
1988-10-01
A 37-year-old man presented following an inversion plantar flexion injury to the left foot and ankle. Dislocation of the cuboid without associated fracture was identified and successfully treated by closed reduction. The patient was immobilized in a walking cast for seven weeks after surgery and no further dislocation occurred.
Geometric approach to dislocation and disclination theory
Nesterov, A.I.; Ovchinnikov, S.G.
1988-05-01
Cartan structure equations are used to create a four-dimensional geometric description of dislocations in continuum theory. It is shown that the dislocation distribution is determined by the torsion tensor, while the disclination distribution is determined by the curvature tensor. An analogy to electrodynamics is offered.
[Bipolar forearm dislocation or floating forearm (a case report)].
Daoudi, A; Elibrahimi, A; Loudiyi, W D; Elmrini, A; Chakour, K; Boutayeb, F
2009-02-01
Bipolar dislocation of the forearm or floating forearm is a rare injury. It combines concomitant elbow and wrist dislocation. Only six cases have been reported in the literature. The diagnosis of wrist dislocation may initially be missed and therefore the prognosis will be worse. The authors report a case of a bipolar dislocation with a posterior dislocation of the elbow and a perilunate dislocation of the wrist.
Raval, Pradyumna Ramchandra; Jariwala, Arpit
2016-02-01
Dislocation of any joint is an orthopaedic emergency and needs immediate attention by the attending physician. A delay in reducing a dislocated joint can lead to disastrous complications both immediately as well as in the long run. Although anterior dislocation of a shoulder joint is by far the commonest dislocation encountered by any emergency care physician, other joints may also get dislocated. In certain cases two joints may get dislocated simultaneously. Such dislocation is known as a double dislocation. Double dislocation of the proximal interphalangeal joint and the distal interphalangeal joint in the same finger is a rare injury. High impact loading at the fingertip is the primary cause in most cases and it is often associated with younger individuals playing contact sports. The right little finger is the digit commonly involved and this injury is evident in football players more often than not. Although closed reduction is a preferred treatment, it may not be always successful. Time of presentation, tendon interposition, associated swelling and co-existent phalangeal fractures are certain key impediments to a successful closed reduction manoeuvre. In patients with an open injury, a thorough wash out and appropriate antibiotic cover is mandatory. We report a rare case of double dislocation of the interphalangeal joints accompanied with contralateral shoulder dislocation in an elderly man sustained after a fall which was treated successfully with closed reduction and early mobilization. PMID:27028386
Internal stresses, dislocation mobility and ductility
NASA Astrophysics Data System (ADS)
Saada, G.
1991-06-01
The description of plastic deformation must take into account individual mechanisms and heterogeneity of plastic strain. Influence of dislocation interaction with forest dislocations and of cross slip are connected with the organization of dipole walls. The latter are described and their development is explained as a consequence of edge effects. Applications are discussed. La description de la déformation plastique doit prendre en compte les interactions individuelles des dislocations et l'hétérogénéité à grande échelle de la déformation plastique. Les interactions des dislocations mobiles avec la forêt de dislocations, le glissement dévié, ont pour effet la création de parois dipolaires. Celles-ci sont décrites et leur développement est appliqué à partir des effets de bord.
Structure, Energetics, and Dynamics of Screw Dislocations in Even n-Alkane Crystals.
Olson, Isabel A; Shtukenberg, Alexander G; Hakobyan, Gagik; Rohl, Andrew L; Raiteri, Paolo; Ward, Michael D; Kahr, Bart
2016-08-18
Spiral hillocks on n-alkane crystal surfaces were observed immediately after Frank recognized the importance of screw dislocations for crystal growth, yet their structures and energies in molecular crystals remain ill-defined. To illustrate the structural chemistry of screw dislocations that are responsible for plasticity in organic crystals and upon which the organic electronics and pharmaceutical industries depend, molecular dynamics was used to examine heterochiral dislocation pairs with Burgers vectors along [001] in n-hexane, n-octane, and n-decane crystals. The cores were anisotropic and elongated in the (110) slip plane, with significant local changes in molecular position, orientation, conformation, and energy. This detailed atomic level picture produced a distribution of strain consistent with linear elastic theory, giving confidence in the simulations. Dislocations with doubled Burgers vectors split into pairs with elementary displacements. These results suggest a pathway to understanding the mechanical properties and failure associated with elastic and plastic deformation in soft crystals. PMID:27478906
NASA Astrophysics Data System (ADS)
Gao, Zhiwen; Zhang, Wei; Gao, Yanfei
2016-08-01
Single-asperity friction tests have found a critical dependence of friction stress on the nanoscale contact size, as successfully explained by the nucleation of interface dislocations as opposed to concurrent sliding of all the interfacial atoms in contact. Modeling and simulation results, however, vary when the motion and interactions of multiple dislocations dominate at a larger scale regime. A Rice-Peierls framework is employed to investigate the multiplication and storage of interface dislocations, and the critical conditions for dislocation initiation and steady-state gliding are determined numerically. Our findings identify the key parameters that govern various friction mechanisms in the Hurtado-Kim and Deshpande-Needleman-van der Giessen models.
NASA Astrophysics Data System (ADS)
Gao, Zhiwen; Zhang, Wei; Gao, Yanfei
2016-08-01
Single-asperity friction tests have found a critical dependence of friction stress on the nanoscale contact size, as successfully explained by the nucleation of interface dislocations as opposed to concurrent sliding of all the interfacial atoms in contact. Modeling and simulation results, however, vary when the motion and interactions of multiple dislocations dominate at a larger scale regime. A Rice–Peierls framework is employed to investigate the multiplication and storage of interface dislocations, and the critical conditions for dislocation initiation and steady-state gliding are determined numerically. Our findings identify the key parameters that govern various friction mechanisms in the Hurtado–Kim and Deshpande–Needleman–van der Giessen models.
Qin, Qingquan; Yin, Sheng; Cheng, Guangming; Li, Xiaoyan; Chang, Tzu-Hsuan; Richter, Gunther; Zhu, Yong; Gao, Huajian
2015-01-01
There has been relatively little study on time-dependent mechanical properties of nanowires, in spite of their importance for the design, fabrication and operation of nanoscale devices. Here we report a dislocation-mediated, time-dependent and fully reversible plastic behaviour in penta-twinned silver nanowires. In situ tensile experiments inside scanning and transmission electron microscopes show that penta-twinned silver nanowires undergo stress relaxation on loading and complete plastic strain recovery on unloading, while the same experiments on single-crystalline silver nanowires do not exhibit such a behaviour. Molecular dynamics simulations reveal that the observed behaviour in penta-twinned nanowires originates from the surface nucleation, propagation and retraction of partial dislocations. More specifically, vacancies reduce dislocation nucleation barrier, facilitating stress relaxation, while the twin boundaries and their intrinsic stress field promote retraction of partial dislocations, resulting in full strain recovery. PMID:25585295
Texture of Nanocrystalline Nickel: Probing the Lower Size Limit of Dislocation Activity
NASA Astrophysics Data System (ADS)
Chen, Bin; Lutker, Katie; Raju, Selva Vennila; Yan, Jinyuan; Kanitpanyacharoen, Waruntorn; Lei, Jialin; Yang, Shizhong; Wenk, Hans-Rudolf; Mao, Ho-kwang; Williams, Quentin
2012-12-01
The size of nanocrystals provides a limitation on dislocation activity and associated stress-induced deformation. Dislocation-mediated plastic deformation is expected to become inactive below a critical particle size, which has been proposed to be between 10 and 30 nanometers according to computer simulations and transmission electron microscopy analysis. However, deformation experiments at high pressure on polycrystalline nickel suggest that dislocation activity is still operative in 3-nanometer crystals. Substantial texturing is observed at pressures above 3.0 gigapascals for 500-nanometer nickel and at greater than 11.0 gigapascals for 20-nanometer nickel. Surprisingly, texturing is also seen in 3-nanometer nickel when compressed above 18.5 gigapascals. The observations of pressure-promoted texturing indicate that under high external pressures, dislocation activity can be extended down to a few-nanometers-length scale.
Atomic-scale details of dislocation - stacking fault tetrahedra interaction.
Osetskiy, Yury N; Stoller, Roger E; Rodney, David; Bacon, David J
2005-01-01
Stacking fault tetrahedra (SFTs) are formed during irradiation of fcc. metals and alloys with low stacking fault energy. The high number density of SFTs observed suggests that they should contribute to radiation-induced hardening and, therefore, be taken into account when estimating mechanical property changes of irradiated materials. The key issue is to describe the interaction between a moving dislocation and an individual SFT, which is characterized by a small physical scale of about 100 nm. In this paper we present results of an atomistic simulation of edge and screw dislocations interacting with small SFTs at different temperatures and strain rates and present mechanisms which can explain the formation of defect-free channels observed experimentally.
Interstitial iron impurities at cores of dissociated dislocations in silicon
NASA Astrophysics Data System (ADS)
Ziebarth, Benedikt; Mrovec, Matous; Elsässer, Christian; Gumbsch, Peter
2015-11-01
Dislocations play an important role in semiconductor devices made of crystalline silicon (Si). They are known to be strongly performance-limiting defects in solar cell applications, since they act as preferred segregation sites for metallic impurities. In this work we investigate the segregation of iron (Fe) to the cores of the 30° and 90° partial dislocations in Si using atomistic calculations based on first-principles density functional theory. Our simulations show that interstitial Fe impurities segregate readily to all investigated cores and the driving force for the segregation increases with impurity concentration. Moreover, our analysis of the electronic structure reveals the existence of deep defect levels within the band gap that can be related to experimental observations by deep-level transient spectroscopy.
Atomic-level level dislocation dynamics in irradiated metals
Osetskiy, Yury N; Bacon, David J
2015-01-01
Primary damage and microstructure evolution in structural nuclear materials operating under conditions of a high flux of energetic atomic particles and high temperature and stress lead to formation of a high concentration, non-homogeneous distribution of defect clusters in the form of dislocation loops, voids, gas-filled bubbles and radiation-induced precipitates of nanometer scale. They cause changes in many material properties. Being obstacles to dislocation glide, they strongly affect mechanical properties in particular. This gives rise to an increase in yield and flow stress and a reduction in ductility. Atomic-scale computer simulation can provide details of how these effects are influenced by obstacle structure, applied stress, strain rate and temperature. Processes such as obstacle cutting, transformation, absorption and drag are observed. Some recent results for body-centered and face-centered cubic metals are described in this review and, where appropriate, comparisons drawn with predictions based on elasticity theory of crystal defects.
Dislocation structures in Ni{sub 3}(Al,Hf)
Kruml, T.; Viguier, B.; Bonneville, J.; Martin, J.L.; Spaetig, P.
1997-12-31
Single crystalline specimens of Ni{sub 74.8}Al{sub 21.9}Hf{sub 3.3} were subjected to compression tests at different temperatures. Thin foils for transmission electron microscopy observations were prepared from several specimens deformed within and above the yield stress anomaly domain. The dislocation microstructure was studied. The weak beam imaging and image simulation techniques followed by anisotropic elasticity calculations were used for the determination of antiphase boundary energies in both cube and octahedral planes, resulting in values of 237 mJm{sup {minus}2} and 252 mJm{sup {minus}2} respectively. The comparison of the present results with data taken from literature shows the influence of Hf on mechanical properties, dislocation microstructures and APB energies.
Luscher, Darby Jon; Addessio, Francis L.; Cawkwell, Marc Jon; Ramos, Kyle James
2016-09-20
Here, we have developed a model for the finite deformation thermomechanical response of α-cyclotrimethylene trinitramine (RDX). Our model accounts for nonlinear thermoelastic lattice deformation through a free energy-based equation of state developed by Cawkwell et al. (2016) in combination with temperature and pressure dependent elastic constants, as well as dislocation-mediated plastic slip on a set of slip systems motivated by experimental observation. The kinetics of crystal plasticity are modeled using the Orowan equation relating slip rate to dislocation density and the dislocation velocity developed by Austin and McDowell (2011), which naturally accounts for transition from thermally activated to dislocation dragmore » limited regimes. Evolution of dislocation density is specified in terms of local ordinary differential equations reflecting dislocation–dislocation interactions. This paper presents details of the theory and parameterization of the model, followed by discussion of simulations of flyer plate impact experiments. Impact conditions explored within this combined simulation and experimental effort span shock pressures ranging from 1 to 3 GPa for four crystallographic orientations and multiple specimen thicknesses. Simulation results generated using this model are shown to be in strong agreement with velocimetry measurements from the corresponding plate impact experiments. Finally, simulation results are used to motivate conclusions about the nature of dislocation-mediated plasticity in RDX.« less
NASA Astrophysics Data System (ADS)
Keralavarma, Shyam Mohan
behavior of a large number of nano and micro scale defects such as dislocations, vacancies and grain boundaries. Continuum models relate macroscopically observable quantities such as stress and strain by coarse graining the discrete defect microstructure. While continuum models provide a good approximation for the effective behavior of bulk materials, several deviations have been observed in experiments at small scales such as an intrinsic size dependence of the material strength. Discrete dislocation dynamics (DD) is a mesoscale method for obtaining the mechanical response of a material by direct simulation of the motion and interactions of dislocations. The model incorporates an intrinsic length scale in the dislocation Burgers vector and potentially allows for size dependent mechanical behavior to emerge naturally from the dynamics of the dislocation ensemble. In the second part of this dissertation, a simplified twodimensional DD model is employed to study several phenomena of practical interest such as strain hardening under homogeneous deformation, growth of microvoids in a crystalline matrix and creep of single crystals at elevated temperatures. These studies have been enabled by several recent enhancements to the existing two-dimensional DD framework described in Chapter V. The main contributions from this research are: (i) development of a fully anisotropic continuum model of void growth for use in ductile fracture simulations and (ii) enhancing the capabilities of an existing two-dimensional DD framework for large scale simulations in complex domains and at elevated temperatures.
Atlantoaxial dislocation and Down's syndrome.
Whaley, W J; Gray, W D
1980-01-01
The phenotypic features of Down's syndrome are easily recognized and include characteristic facial features, hypotonia, ligament laxity, transverse palmar creases and mental subnormality. Associated manifestations and complications are also familiar and involve almost every organ system. Congenital heart defects, bowel malformations and a tendency to leukemia are common attendant problems. Less common, however, are defects of the skeletal system; in fact, the most recent edition of a standard pediatric textbook makes no mention of anomalies of the vertebral column. The purpose of this paper is to call attention to the association between Down's syndrome and atlantoaxial dislocation, which in our patient resulted in quadriplegia and eventually death. Images FIG. 1 FIG. 2 PMID:6448087
Recurrent Dislocation of the Patella
Benítez, Gustavo
2015-01-01
Purpose: To evaluate results of medial patellofemoral ligament (MPFL) reconstruction associated with lateral release and advancement of vastus medialis in recurrent dislocation of the patella. Methods: We retrospectively evaluated 11 patients with a mean follow-up of 19 months. Mean age was 23, mainly women. We did MPFL reconstruction with semitendinosus or gracilis tendon depending on BMI, associated with advancement of vastus medialis and lateral release. Results: Mean Kujala score improved from 46,54 pts. preoperative to 88,36 postoperative. Our main complication was 1 patient with rigid knee, who required movilization under anesthesia and arthroscopic arthrolisis to improve her outcome. Conclusion: The combination of this techniques are a good alternative to treat patients with recurrent patella disclocation, with good short and mid-term results. Biomechanic intra and postop complications of MPFL reconstruction are related to patellar fixation, anatomic positioning of femoral tunnel and knee position of the graft fixation.
Dislocation Creep in Magnesium Calcite
NASA Astrophysics Data System (ADS)
Xu, L.; Xiao, X.; Evans, B. J.
2003-12-01
To investigate the effect of dissolved Mg on plastic deformation of calcite, we performed triaxial deformation experiments on synthetic calcite with varying amount of Mg content. Mixtures of powders of calcite and dolomite were isostatically hot pressed (HIP) at 850° C and 300 MPa confining pressure for different intervals (2 to 20hrs) resulting in homogeneous aggregates of high-magnesium calcite; Mg content varied from 0.07 to 0.17 mol%. Creep tests were performed at differential stresses from 20 to 160 MPa at 700 to 800° C. Grain sizes before and after deformation were determined from the images obtained from scanning electron microscope (SEM) and optical microscope. Grain sizes are in the range of 5 to 20 microns depending on the HIP time, and decrease with increasing magnesium content. Both BSE images and chemical analysis suggest that all dolomite are dissolved and the Mg distribution is homogeneous through the sample, after 2 hrs HIP. At stresses below 40 MPa, the samples deformed in diffusion region (Coble creep), as described previously by Herwegh. The strength decreases with increasing magnesium content, owing to the difference of grain size. At stresses above 80 MPa, the stress exponent is greater than 3, indicating an increased contribution of dislocation creep. The transition between diffusion to dislocation creep occurs at higher stresses for the samples with higher magnesium content and smaller grain size. Preliminary data suggests a slight increase in strength with increasing magnesium content, but more tests are needed to verify this effect. In a few samples, some strain weakening may have been evident. The activation energy in the transition region (at 80 MPa) is ˜200 KJ/mol with no dependence on magnesium content, agreeing with previous measurements of diffusion creep in natural and synthetic marbles.
NASA Astrophysics Data System (ADS)
Yu, H. H.; Shrotriya, P.; Gao, Y. F.; Kim, K.-S.
2007-03-01
Mechanics of nano- and meso-scale contacts of rough surfaces is of fundamental importance in understanding deformation and failure mechanisms of a solid surface, and in engineering fabrication and reliability of small surface structures. We present a micro-mechanical dislocation model of contact-induced deformation of a surface step or ledge, as a unit process model to construct a meso-scale model of plastic deformations near and at a rough surface. This paper (Part I) considers onset of contact-induced surface yielding controlled by single-dislocation nucleation from a surface step. The Stroh formalism of anisotropic elasticity and conservation integrals are used to evaluate the driving force on the dislocation. The driving force together with a dislocation nucleation criterion is used to construct a contact-strength map of a surface step in terms of contact pressure, step height, surface adhesion and lattice resistance. Atomistic simulations of atomic surface-step indentation on a gold (1 0 0) surface have been also carried out with the embedded atom method. As predicted by the continuum dislocation model, the atomistic simulations also indicate that surface adhesion plays a significant role in dislocation nucleation processes. Instabilities due to adhesion and dislocation nucleation are evident. The atomistic simulation is used to calibrate the continuum dislocation nucleation criterion, while the continuum dislocation modeling captures the dislocation energetics in the inhomogeneous stress field of the surface-step under contact loading. Results show that dislocations in certain slip planes can be easily nucleated but will stay in equilibrium positions very close to the surface step, while dislocations in some other slip planes easily move away from the surface into the bulk. This phenomenon is called contact-induced near-surface dislocation segregation. As a consequence, we predict the existence of a thin tensile-stress sub-layer adjacent to the surface within
Principles of Discrete Time Mechanics
NASA Astrophysics Data System (ADS)
Jaroszkiewicz, George
2014-04-01
1. Introduction; 2. The physics of discreteness; 3. The road to calculus; 4. Temporal discretization; 5. Discrete time dynamics architecture; 6. Some models; 7. Classical cellular automata; 8. The action sum; 9. Worked examples; 10. Lee's approach to discrete time mechanics; 11. Elliptic billiards; 12. The construction of system functions; 13. The classical discrete time oscillator; 14. Type 2 temporal discretization; 15. Intermission; 16. Discrete time quantum mechanics; 17. The quantized discrete time oscillator; 18. Path integrals; 19. Quantum encoding; 20. Discrete time classical field equations; 21. The discrete time Schrodinger equation; 22. The discrete time Klein-Gordon equation; 23. The discrete time Dirac equation; 24. Discrete time Maxwell's equations; 25. The discrete time Skyrme model; 26. Discrete time quantum field theory; 27. Interacting discrete time scalar fields; 28. Space, time and gravitation; 29. Causality and observation; 30. Concluding remarks; Appendix A. Coherent states; Appendix B. The time-dependent oscillator; Appendix C. Quaternions; Appendix D. Quantum registers; References; Index.
Ruterana, Pierre Wang, Yi Chen, Jun Chauvat, Marie-Pierre; El Kazzi, S.; Deplanque, L.; Wallart, X.
2014-10-06
A detailed investigation on the misfit and threading dislocations at GaSb/GaAs interface has been carried out using molecular dynamics simulation and quantitative electron microscopy techniques. The sources and propagation of misfit dislocations have been elucidated. The nature and formation mechanisms of the misfit dislocations as well as the role of Sb on the stability of the Lomer configuration have been explained.
Denard, Patrick J.; Dai, Xuesong; Burkhart, Stephen S.
2015-01-01
Purpose: Our purpose was to determine the relationship between number of preoperative shoulder dislocations and total dislocation time and the need to perform bone deficiency procedures at the time of primary anterior instability surgery. Our hypothesis was that need for bone deficiency procedures would increase with the total number and hours of dislocation. Materials and Methods: A retrospective review was performed of primary instability surgeries performed by a single surgeon. Patients with <25% glenoid bone loss were treated with an isolated arthroscopic Bankart repair. Those who also had an engaging Hill-Sachs lesion underwent arthroscopic Bankart repair with remplissage. Patients with >25% glenoid bone loss were treated with Latarjet reconstruction. Number of dislocations and total dislocation time were examined for their relationship with the treatment method. Results: Ten arthroscopic Bankart repairs, 13 arthroscopic Bankart plus remplissage procedures, and 9 Latarjet reconstructions were available for review. Total dislocations (P = 0.012) and total hours of dislocation (P = 0.019) increased from the Bankart, to the remplissage, to the Latarjet groups. Patients with a total dislocation time of 5 h or more were more likely to require a Latarjet reconstruction (P = 0.039). Patients with only 1 preoperative dislocation were treated with an isolated Bankart repair in 64% (7 of 11) of cases, whereas those with 2 or more dislocations required a bone loss procedure in 86% (18 of 21) of cases (P = 0.013). Conclusion: Increasing number of dislocations and total dislocation time are associated with the development of glenoid and humeral head bony lesions that alter surgical management of anterior shoulder instability. The necessity for the addition of a remplissage to an arthroscopic Bankart repair or the use of a Latarjet reconstruction increases with only 1 recurrent dislocation. Level of evidence: Level III, retrospective comparative study. PMID:25709237
Thermodynamic forces in single crystals with dislocations
NASA Astrophysics Data System (ADS)
Van Goethem, Nicolas
2014-06-01
A simple model for the evolution of macroscopic dislocation regions in a single crystal is presented. This model relies on maximal dissipation principle within Kröner's geometric description of the dislocated crystal. Mathematical methods and tools from shape optimization theory provide equilibrium relations at the dislocation front, similarly to previous work achieved on damage modelling (J Comput Phys 33(16):5010-5044, 2011). The deformation state variable is the incompatible strain as related to the dislocation density tensor by a relation involving the Ricci curvature of the crystal underlying elastic metric. The time evolution of the model variables follows from a novel interpretation of the Einstein-Hilbert flow in terms of dislocation microstructure energy. This flow is interpreted as the dissipation of non-conservative dislocations, due to the climb mechanism, modelled by an average effect of mesoscopic dislocations moving normal to their glide planes by adding or removing points defects. The model equations are a fourth-order tensor parabolic equation involving the operator "incompatibility," here appearing as a tensorial counterpart of the scalar Laplacian. This work encompasses and generalizes results previously announced (C R Acad Sci Paris Ser I 349:923-927, 2011), with in addition a series of physical interpretations to give a meaning to the newly introduced concepts.
NASA Astrophysics Data System (ADS)
Sichani, Mehrdad M.; Spearot, Douglas E.
2016-07-01
The molecular dynamics simulation method is used to investigate the dependence of crystal orientation and shock wave strength on dislocation density evolution in single crystal Cu. Four different shock directions <100>, <110>, <111>, and <321> are selected to study the role of crystal orientation on dislocation generation immediately behind the shock front and plastic relaxation as the system reaches the hydrostatic state. Dislocation density evolution is analyzed for particle velocities between the Hugoniot elastic limit ( up H E L ) for each orientation up to a maximum of 1.5 km/s. Generally, dislocation density increases with increasing particle velocity for all shock orientations. Plastic relaxation for shock in the <110>, <111>, and <321> directions is primarily due to a reduction in the Shockley partial dislocation density. In addition, plastic anisotropy between these orientations is less apparent at particle velocities above 1.1 km/s. In contrast, plastic relaxation is limited for shock in the <100> orientation. This is partially due to the emergence of sessile stair-rod dislocations with Burgers vectors of 1/3<100> and 1/6<110>. The nucleation of 1/6<110> dislocations at lower particle velocities is mainly due to the reaction between Shockley partial dislocations and twin boundaries. On the other hand, for the particle velocities above 1.1 km/s, the nucleation of 1/3<100> dislocations is predominantly due to reaction between Shockley partial dislocations at stacking fault intersections. Both mechanisms promote greater dislocation densities after relaxation for shock pressures above 34 GPa compared to the other three shock orientations.