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Sample records for discrete dislocation simulations

  1. Linking continuum mechanics and 3D discrete dislocation simulations

    SciTech Connect

    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.

  2. Modeling and 2-D discrete simulation of dislocation dynamics for plastic deformation of metal

    NASA Astrophysics Data System (ADS)

    Liu, Juan; Cui, Zhenshan; Ou, Hengan; Ruan, Liqun

    2013-05-01

    Two methods are employed in this paper to investigate the dislocation evolution during plastic deformation of metal. One method is dislocation dynamic simulation of two-dimensional discrete dislocation dynamics (2D-DDD), and the other is dislocation dynamics modeling by means of nonlinear analysis. As screw dislocation is prone to disappear by cross-slip, only edge dislocation is taken into account in simulation. First, an approach of 2D-DDD is used to graphically simulate and exhibit the collective motion of a large number of discrete dislocations. In the beginning, initial grains are generated in the simulation cells according to the mechanism of grain growth and the initial dislocation is randomly distributed in grains and relaxed under the internal stress. During the simulation process, the externally imposed stress, the long range stress contribution of all dislocations and the short range stress caused by the grain boundaries are calculated. Under the action of these forces, dislocations begin to glide, climb, multiply, annihilate and react with each other. Besides, thermal activation process is included. Through the simulation, the distribution of dislocation and the stress-strain curves can be obtained. On the other hand, based on the classic dislocation theory, the variation of the dislocation density with time is described by nonlinear differential equations. Finite difference method (FDM) is used to solve the built differential equations. The dislocation evolution at a constant strain rate is taken as an example to verify the rationality of the model.

  3. Comparison of dislocation density tensor fields derived from discrete dislocation dynamics and crystal plasticity simulations of torsion

    SciTech Connect

    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 CP 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.

  4. Comparison of dislocation density tensor fields derived from discrete dislocation dynamics and crystal plasticity simulations of torsion

    DOE PAGES

    Jones, Reese E.; Zimmerman, Jonathan A.; Po, Giacomo; ...

    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

  5. Discrete dislocations in graphene

    NASA Astrophysics Data System (ADS)

    Ariza, M. P.; Ortiz, M.

    2010-05-01

    In this work, we present an application of the theory of discrete dislocations of Ariza and Ortiz (2005) to the analysis of dislocations in graphene. Specifically, we discuss the specialization of the theory to graphene and its further specialization to the force-constant model of Aizawa et al. (1990). The ability of the discrete-dislocation theory to predict dislocation core structures and energies is critically assessed for periodic arrangements of dislocation dipoles and quadrupoles. We show that, with the aid of the discrete Fourier transform, those problems are amenable to exact solution within the discrete-dislocation theory, which confers the theory a distinct advantage over conventional atomistic models. The discrete dislocations exhibit 5-7 ring core structures that are consistent with observation and result in dislocation energies that fall within the range of prediction of other models. The asymptotic behavior of dilute distributions of dislocations is characterized analytically in terms of a discrete prelogarithmic energy tensor. Explicit expressions for this discrete prelogarithmic energy tensor are provided up to quadratures.

  6. 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.

  7. Discrete Dislocation Dynamics Simulations of Twin Size-Effects in Magnesium

    DTIC Science & Technology

    2015-01-01

    dynamics simulations to study the mechanical behavior of micro-twinned Mg. Strong strain hardening was captured by current simulations, which is...significant grain refinement and strong hardening . In addition, Knezevic et al. [3] showed that compression twins in the tension-twinned grains attribute to...the hardening behavior. Moreover, Barnett et al. [4] observed the formation of low angle boundaries arising from the dislocation-TB interaction, which

  8. Fast Fourier transform discrete dislocation dynamics

    NASA Astrophysics Data System (ADS)

    Graham, J. T.; Rollett, A. D.; LeSar, R.

    2016-12-01

    Discrete dislocation dynamics simulations have been generally limited to modeling systems described by isotropic elasticity. Effects of anisotropy on dislocation interactions, which can be quite large, have generally been ignored because of the computational expense involved when including anisotropic elasticity. We present a different formalism of dislocation dynamics in which the dislocations are represented by the deformation tensor, which is a direct measure of the slip in the lattice caused by the dislocations and can be considered as an eigenstrain. The stresses arising from the dislocations are calculated with a fast Fourier transform (FFT) method, from which the forces are determined and the equations of motion are solved. Use of the FFTs means that the stress field is only available at the grid points, which requires some adjustments/regularizations to be made to the representation of the dislocations and the calculation of the force on individual segments, as is discussed hereinafter. A notable advantage of this approach is that there is no computational penalty for including anisotropic elasticity. We review the method and apply it in a simple dislocation dynamics calculation.

  9. The role of twinning deformation on the hardening response of polycrystalline magnesium from discrete dislocation dynamics simulations

    DOE PAGES

    Fan, Haidong; Aubry, Sylvie; Arsenlis, Athanasios; ...

    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

  10. The role of twinning deformation on the hardening response of polycrystalline magnesium from discrete dislocation dynamics simulations

    SciTech Connect

    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.

  11. Multiscale modeling of dislocation-precipitate interactions in Fe: From molecular dynamics to discrete dislocations.

    PubMed

    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.

  12. High-temperature discrete dislocation plasticity

    NASA Astrophysics Data System (ADS)

    Keralavarma, S. M.; Benzerga, A. A.

    2015-09-01

    A framework for solving problems of dislocation-mediated plasticity coupled with point-defect diffusion is presented. The dislocations are modeled as line singularities embedded in a linear elastic medium while the point defects are represented by a concentration field as in continuum diffusion theory. Plastic flow arises due to the collective motion of a large number of dislocations. Both conservative (glide) and nonconservative (diffusion-mediated climb) motions are accounted for. Time scale separation is contingent upon the existence of quasi-equilibrium dislocation configurations. A variational principle is used to derive the coupled governing equations for point-defect diffusion and dislocation climb. Superposition is used to obtain the mechanical fields in terms of the infinite-medium discrete dislocation fields and an image field that enforces the boundary conditions while the point-defect concentration is obtained by solving the stress-dependent diffusion equations on the same finite-element grid. Core-level boundary conditions for the concentration field are avoided by invoking an approximate, yet robust kinetic law. Aspects of the formulation are general but its implementation in a simple plane strain model enables the modeling of high-temperature phenomena such as creep, recovery and relaxation in crystalline materials. With emphasis laid on lattice vacancies, the creep response of planar single crystals in simple tension emerges as a natural outcome in the simulations. A large number of boundary-value problem solutions are obtained which depict transitions from diffusional to power-law creep, in keeping with long-standing phenomenological theories of creep. In addition, some unique experimental aspects of creep in small scale specimens are also reproduced in the simulations.

  13. Parallel Dislocation Simulator

    SciTech Connect

    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.

  14. Enabling Strain Hardening Simulations with Dislocation Dynamics

    SciTech Connect

    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.

  15. Reprint of: Dynamics of discrete screw dislocations on glide directions

    NASA Astrophysics Data System (ADS)

    Alicandro, R.; De Luca, L.; Garroni, A.; Ponsiglione, M.

    2016-12-01

    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.

  16. 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.

  17. The Role of Twinning Deformation on the Hardening Response of Polycrystalline Magnesium from Discrete Dislocation Dynamics Simulations

    DTIC Science & Technology

    2015-01-01

    to the basal plane leading to predominant basal slip, as shown in Fig. 4(a), since the Schmid factor on these planes is maxi - mum. The low yield...slip is the hardest slip mode. It is also observed from Fig. 3 that regardless of the loading directions, all single crystals results exhibit weak ...In Section 3.1, the dislocation forest hardening effect for single crystals was observed to be weak (see Fig. 3). Furthermore, GBs do produce

  18. Assessment of hardening due to dislocation loops in bcc iron: Overview and analysis of atomistic simulations for edge dislocations

    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.

  19. A Dynamic Discrete Dislocation Plasticity Method for the Dimulation of Plastic Relaxation under Shock Loading

    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

  20. ParaDiS-FEM dislocation dynamics simulation code primer

    SciTech Connect

    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.

  1. 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].

  2. Massively-Parallel Dislocation Dynamics Simulations

    SciTech Connect

    Cai, W; Bulatov, V V; Pierce, T G; Hiratani, M; Rhee, M; Bartelt, M; Tang, M

    2003-06-18

    Prediction of the plastic strength 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 the existing dislocation dynamics (DD) codes to handle a sufficiently large number of dislocation lines, in order to be statistically representative and to reproduce experimentally observed microstructures. A new massively-parallel DD code is developed that is capable of modeling million-dislocation systems by employing thousands of processors. We discuss the general aspects of this code that make such large scale simulations possible, as well as a few initial simulation results.

  3. A FFT-based formulation for efficient mechanical fields computation in isotropic and anisotropic periodic discrete dislocation dynamics

    NASA Astrophysics Data System (ADS)

    Bertin, N.; Upadhyay, M. V.; Pradalier, C.; Capolungo, L.

    2015-09-01

    In this paper, we propose a novel full-field approach based on the fast Fourier transform (FFT) technique to compute mechanical fields in periodic discrete dislocation dynamics (DDD) simulations for anisotropic materials: the DDD-FFT approach. By coupling the FFT-based approach to the discrete continuous model, the present approach benefits from the high computational efficiency of the FFT algorithm, while allowing for a discrete representation of dislocation lines. It is demonstrated that the computational time associated with the new DDD-FFT approach is significantly lower than that of current DDD approaches when large number of dislocation segments are involved for isotropic and anisotropic elasticity, respectively. Furthermore, for fine Fourier grids, the treatment of anisotropic elasticity comes at a similar computational cost to that of isotropic simulation. Thus, the proposed approach paves the way towards achieving scale transition from DDD to mesoscale plasticity, especially due to the method’s ability to incorporate inhomogeneous elasticity.

  4. Manpower Analysis Using Discrete Simulation

    DTIC Science & Technology

    2015-12-01

    building using Discrete Event Simulation (DES) and experimentation using Design of Experiments (DOE). We derived five metamodels to identify the most...objectives were met. 14. SUBJECT TERMS manpower policy analysis, discrete event simulation, Simkit 15. NUMBER OF PAGES 85 16. PRICE CODE 17. SECURITY...using Discrete Event Simulation (DES) and experimentation using Design of Experiments (DOE). We derived five metamodels to identify the most

  5. A Dynamic Discrete Dislocation Plasticity study of elastodynamic shielding of stationary cracks

    NASA Astrophysics Data System (ADS)

    Gurrutxaga-Lerma, B.; Balint, D. S.; Dini, D.; Sutton, A. P.

    2017-01-01

    Employing Dynamic Discrete Dislocation Plasticity (D3P), an elastodynamic analysis of the shielding of a stationary crack tip by dislocations is studied. Dislocations are generated via Frank-Read sources, and make a negligible contribution to the shielding of the crack tip, whereas dislocations generated at the crack tip via homogeneous nucleation dominate the shielding. Their effect is found to be highly localised around the crack, leading to a magnification of the shielding when compared to time-independent, elastostatic predictions. The resulting attenuation of KI(t) is computed, and is found to be directly proportional to the applied load and to √{ t }.

  6. Atomically informed nonlocal semi-discrete variational Peierls-Nabarro model for planar core dislocations.

    PubMed

    Liu, Guisen; Cheng, Xi; Wang, Jian; Chen, Kaiguo; Shen, Yao

    2017-03-02

    Prediction of Peierls stress associated with dislocation glide is of fundamental concern in understanding and designing the plasticity and mechanical properties of crystalline materials. Here, we develop a nonlocal semi-discrete variational Peierls-Nabarro (SVPN) model by incorporating the nonlocal atomic interactions into the semi-discrete variational Peierls framework. The nonlocal kernel is simplified by limiting the nonlocal atomic interaction in the nearest neighbor region, and the nonlocal coefficient is directly computed from the dislocation core structure. Our model is capable of accurately predicting the displacement profile, and the Peierls stress, of planar-extended core dislocations in face-centered cubic structures. Our model could be extended to study more complicated planar-extended core dislocations, such as <110> {111} dislocations in Al-based and Ti-based intermetallic compounds.

  7. Atomically informed nonlocal semi-discrete variational Peierls-Nabarro model for planar core dislocations

    NASA Astrophysics Data System (ADS)

    Liu, Guisen; Cheng, Xi; Wang, Jian; Chen, Kaiguo; Shen, Yao

    2017-03-01

    Prediction of Peierls stress associated with dislocation glide is of fundamental concern in understanding and designing the plasticity and mechanical properties of crystalline materials. Here, we develop a nonlocal semi-discrete variational Peierls-Nabarro (SVPN) model by incorporating the nonlocal atomic interactions into the semi-discrete variational Peierls framework. The nonlocal kernel is simplified by limiting the nonlocal atomic interaction in the nearest neighbor region, and the nonlocal coefficient is directly computed from the dislocation core structure. Our model is capable of accurately predicting the displacement profile, and the Peierls stress, of planar-extended core dislocations in face-centered cubic structures. Our model could be extended to study more complicated planar-extended core dislocations, such as <110> {111} dislocations in Al-based and Ti-based intermetallic compounds.

  8. Atomically informed nonlocal semi-discrete variational Peierls-Nabarro model for planar core dislocations

    PubMed Central

    Liu, Guisen; Cheng, Xi; Wang, Jian; Chen, Kaiguo; Shen, Yao

    2017-01-01

    Prediction of Peierls stress associated with dislocation glide is of fundamental concern in understanding and designing the plasticity and mechanical properties of crystalline materials. Here, we develop a nonlocal semi-discrete variational Peierls-Nabarro (SVPN) model by incorporating the nonlocal atomic interactions into the semi-discrete variational Peierls framework. The nonlocal kernel is simplified by limiting the nonlocal atomic interaction in the nearest neighbor region, and the nonlocal coefficient is directly computed from the dislocation core structure. Our model is capable of accurately predicting the displacement profile, and the Peierls stress, of planar-extended core dislocations in face-centered cubic structures. Our model could be extended to study more complicated planar-extended core dislocations, such as <110> {111} dislocations in Al-based and Ti-based intermetallic compounds. PMID:28252102

  9. Interfacial diffusion in high-temperature deformation of composites: A discrete dislocation plasticity investigation

    NASA Astrophysics Data System (ADS)

    Shishvan, Siamak S.; Pollock, Tresa M.; McMeeking, Robert M.; Deshpande, Vikram S.

    2017-01-01

    We present a discrete dislocation plasticity (DDP) framework to analyse the high temperature deformation of multi-phase materials (composites) comprising a matrix and inclusions. Deformation of the phases is by climb-assisted glide of the dislocations while the particles can also deform due to stress-driven interfacial diffusion. The general framework is used to analyse the uniaxial tensile deformation of a composite comprising elastic particles with dislocation plasticity only present in the matrix phase. When dislocation motion is restricted to only glide within the matrix a strong size effect of the composite strength is predicted with the strength increasing with decreasing unit cell size due to dislocations forming pile-ups against the matrix/particle interface. Interfacial diffusion decreases the composite strength as it enhances the elongation of the elastic particles along the loading direction. When dislocation motion occurs by climb-assisted glide within the matrix the size effect of the strength is reduced as dislocations no longer arrange high energy pile-up structures but rather form lower energy dislocation cell networks. While interfacial diffusion again reduces the composite strength, in contrast to continuum plasticity predictions, the elongation of the particles is almost independent of the interfacial diffusion constant. Rather, in DDP the reduction in composite strength due to interfacial diffusion is a result of changes in the dislocation structures within the matrix and the associated enhanced dislocation climb rates in the matrix.

  10. 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.

  11. Scaling of domain size during spinodal decomposition : dislocation discreteness and mobility effects.

    SciTech Connect

    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.

  12. Dislocation

    MedlinePlus

    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 ...

  13. Atomistic simulations of dislocation pileup: Grain boundaries interaction

    DOE PAGES

    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

  14. Atomistic simulations of dislocation pileup: Grain boundaries interaction

    SciTech Connect

    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.

  15. 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.

  16. A discrete dislocation analysis of mixed mode fracture at bimaterial interfaces

    NASA Astrophysics Data System (ADS)

    O'Day, Michael; Curtin, William

    2004-03-01

    The influence of mode mixity on crack growth and failure at a metal/ceramic bimaterial interface is examined within the discrete dislocation (DD) plasticity framework. In this method, plasticity occurs via the motion of a large number of dislocations embedded in a linearly elastic medium. No plastic constitutive law is required, however a set of rules governing dislocation nucleation, motion and annihilation is necessary. The numerical procedure uses a superposition technique, developed specifically to allow the efficient solution of DD problems with elastic inhomogeneities. An interface crack exists in the unloaded configuration, and a mode independent cohesive zone law characterizes the interface ahead of the crack tip. The influence of mode mixity on crack growth resistance curve (R-curve) behavior is qualitatively similar to continuum plasticity calculations, where increasing mode mixity leads to increasing toughness. However, deviations can arise due to (i) statistical effects, and (ii) the discrete nature of plasticity. Crack blunting, dislocation patterning and the existence of preferential slip planes all emerge naturally from the boundary value problem solution and give insight into observed R-curve trends.

  17. Multiscale Modeling of Structurally-Graded Materials Using Discrete Dislocation Plasticity Models and Continuum Crystal Plasticity Models

    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.

  18. The key role of dislocation dissociation in the plastic behaviour of single crystal nickel-based superalloy with low stacking fault energy: Three-dimensional discrete dislocation dynamics modelling

    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.

  19. 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.

  20. Dislocation dynamics simulations of plasticity at small scales

    SciTech Connect

    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.

  1. Multiscale Analysis of Structurally-Graded Microstructures Using Molecular Dynamics, Discrete Dislocation Dynamics and Continuum Crystal Plasticity

    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.

  2. Dislocations

    MedlinePlus

    ... Attempting to move or jam a dislocated bone back in can damage blood vessels, muscles, ligaments, and nerves. Apply an ice pack. Ice can ease swelling and pain in and around the joint. Use ibuprofen or ...

  3. Periodic boundary conditions for dislocation dynamics simulations in three dimensions

    SciTech Connect

    Bulatov, V V; Rhee, M; Cai, W

    2000-11-20

    This article presents an implementation of periodic boundary conditions (PBC) for Dislocation Dynamics (DD) simulations in three dimensions (3D). We discuss fundamental aspects of PBC development, including preservation of translational invariance and line connectivity, the choice of initial configurations compatible with PBC and a consistent treatment of image stress. On the practical side, our approach reduces to manageable proportions the computational burden of updating the long-range elastic interactions among dislocation segments. The timing data confirms feasibility and practicality of PBC for large-scale DD simulations in 3D.

  4. 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.

  5. Synchronization Of Parallel Discrete Event Simulations

    NASA Technical Reports Server (NTRS)

    Steinman, Jeffrey S.

    1992-01-01

    Adaptive, parallel, discrete-event-simulation-synchronization algorithm, Breathing Time Buckets, developed in Synchronous Parallel Environment for Emulation and Discrete Event Simulation (SPEEDES) operating system. Algorithm allows parallel simulations to process events optimistically in fluctuating time cycles that naturally adapt while simulation in progress. Combines best of optimistic and conservative synchronization strategies while avoiding major disadvantages. Algorithm processes events optimistically in time cycles adapting while simulation in progress. Well suited for modeling communication networks, for large-scale war games, for simulated flights of aircraft, for simulations of computer equipment, for mathematical modeling, for interactive engineering simulations, and for depictions of flows of information.

  6. Continuum simulation of dislocation dynamics: Predictions for internal friction response

    SciTech Connect

    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.

  7. A discrete event method for wave simulation

    SciTech Connect

    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.

  8. Running Parallel Discrete Event Simulators on Sierra

    SciTech Connect

    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.

  9. Dislocation dynamics: simulation of plastic flow of bcc metals

    SciTech Connect

    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.

  10. Atomic and dislocation dynamics simulations of plastic deformation in reactor pressure vessel steel

    NASA Astrophysics Data System (ADS)

    Monnet, Ghiath; Domain, Christophe; Queyreau, Sylvain; Naamane, Sanae; Devincre, Benoit

    2009-11-01

    The collective behavior of dislocations in reactor pressure vessel (RPV) steel involves dislocation properties on different phenomenological scales. In the multiscale approach, adopted in this work, we use atomic simulations to provide input data for larger scale simulations. We show in this paper how first-principles calculations can be used to describe the Peierls potential of screw dislocations, allowing for the validation of the empirical interatomic potential used in molecular dynamics simulations. The latter are used to compute the velocity of dislocations as a function of the applied stress and the temperature. The mobility laws obtained in this way are employed in dislocation dynamics simulations in order to predict properties of plastic flow, namely dislocation-dislocation interactions and dislocation interactions with carbides at low and high temperature.

  11. Atomistic simulations of elastic deformation and dislocation nucleation during nanoindentation

    NASA Astrophysics Data System (ADS)

    Lilleodden, E. T.; Zimmerman, J. A.; Foiles, S. M.; Nix, W. D.

    2003-05-01

    Nanoindentation experiments have shown that microstructural inhomogeneities across the surface of gold thin films lead to position-dependent nanoindentation behavior [Phys. Rev. B (2002), to be submitted]. The rationale for such behavior was based on the availability of dislocation sources at the grain boundary for initiating plasticity. In order to verify or refute this theory, a computational approach has been pursued. Here, a simulation study of the initial stages of indentation using the embedded atom method (EAM) is presented. First, the principles of the EAM are given, and a comparison is made between atomistic simulations and continuum models for elastic deformation. Then, the mechanism of dislocation nucleation in single crystalline gold is analyzed, and the effects of elastic anisotropy are considered. Finally, a systematic study of the indentation response in the proximity of a high angle, high sigma (low symmetry) grain boundary is presented; indentation behavior is simulated for varying indenter positions relative to the boundary. The results indicate that high angle grain boundaries are a ready source of dislocations in indentation-induced deformation.

  12. Simulation of the interaction between an edge dislocation and a 1 0 0 interstitial dislocation loop in -iron

    SciTech Connect

    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.

  13. An automatic and simple method for specifying dislocation features in atomistic simulations

    NASA Astrophysics Data System (ADS)

    Dai, Fu-Zhi; Zhang, Wen-Zheng

    2015-03-01

    An important aspect of atomistic simulations of imperfect crystalline materials is the characterization of dislocations. In this paper, we propose the use of singular values and singular vectors of the Nye tensor to specify the features of dislocations, including the cores, nodes, Burgers vectors and line directions. Atoms locate in dislocation cores and nodes are identified by non-trivial singular values of the Nye tensor, while Burgers vector direction and line direction are specified by those singular vectors corresponding to the biggest singular value. This method provides a powerful, intuitive and automatic tool for characterizing dislocations from simulation data. Its validity for characterizing dislocations is verified with three examples.

  14. Large Scale 3-D Dislocation Dynamics and Atomistic Simulations of Flow and Strain-Hardening Behavior of Metallic Micropillars

    NASA Astrophysics Data System (ADS)

    Rao, Satish

    2015-03-01

    Experimental studies show strong strengthening effects for micrometer-scale FCC as well as two-phase superalloy crystals, even at high initial dislocation densities. This talk shows results from large-scale 3-D discrete dislocation simulations (DDS) used to explicitly model the deformation behavior of FCC Ni (flow stress and strain-hardening) as well as superalloy microcrystals for diameters ranging from 1 - 20 microns. The work shows that two size-sensitive athermal hardening processes, beyond forest and precipitation hardening, are sufficient to develop the dimensional scaling of the flow stress, stochastic stress variation, flow intermittency and, high initial strain-hardening rates, similar to experimental observations for various materials. In addition, 3D dislocation dynamics simulations are used to investigate strain-hardening characteristics and dislocation microstructure evolution with strain in large 20 micron size Ni microcrystals (bulk-like) under three different loading axes: 111, 001 and 110. Three different multi-slip loading axes, < 111 > , < 001 > and < 110 > , are explored for shear strains of ~0.03 and final dislocation densities of ~1013/m2. The orientation dependence of initial strain hardening rates and dislocation microstructure evolution with strain are discussed. The simulated strain hardening results are compared with experimental data under similar loading conditions from bulk single-crystal Ni. Finally, atomistic simulation results on the operation of single arm sources in Ni bipillars with a large angle grain boundary is discussed. The atomistic simulation results are compared with experimental mechanical behavior data on Cu bipillars with a similar large angle grain boundary. This work was supported by AFOSR (Dr. David Stargel), and by a grant of computer time from the DOD High Performance Computing Modernization Program, at the Aeronautical Systems Center/Major Shared Resource Center.

  15. Modeling of ultrasonic nonlinearities for dislocation evolution in plastically deformed materials: Simulation and experimental validation.

    PubMed

    Zhu, Wujun; Deng, Mingxi; Xiang, Yanxun; Xuan, Fu-Zhen; Liu, Changjun; Wang, Yi-Ning

    2016-05-01

    A nonlinear constitutive relationship was established to investigate nonlinear behaviors of ultrasonic wave propagation in plastically damaged media based on analyses of mixed dislocation evolution. Finite element simulations of longitudinal wave propagation in plastically deformed martensite stainless steel were performed based on the proposed nonlinear constitutive relationship, in which the contribution of mixed dislocation to acoustic nonlinearity was considered. The simulated results were validated by experimental measurements of plastically deformed 30Cr2Ni4MoV martensite stainless steels. Simulated and experimental results both reveal a monotonically increasing tendency of the normalized acoustic nonlinearity parameter as a function of plastic strain. Microscopic studies revealed that the changes of the acoustic nonlinearity are mainly attributed to dislocation evolutions, such as dislocation density, dislocation length, and the type and fraction of dislocations during plastic loading.

  16. Choice of scalar measure for crystal curvature to image dislocation substructure in terms of discrete orientation data

    NASA Astrophysics Data System (ADS)

    Zisman, Alexander

    2016-04-01

    Starting from Nye's tensor, alternative characteristics of crystal curvature indicative of dislocation content are considered subject to very low thickness of investigated matter under the free surface and discreteness of orientation sampling. Analysis within the framework of continuum mechanics, undertaken to allow for such conditions peculiar to the electron backscatter diffraction (EBSD) technique, has shown the variable part of orientations expressed in a vector form to be most sensitive to lattice defects when projected to the free surface plane. Hence, as verified with EBSD data on a grain junction in a low deformed IF steel, magnitude of the projected field allows one to map plastic strains inhomogeneous within grains whereas divergence of this field distinctly images and quantifies low-angle dislocation boundaries formed at low strains.

  17. On the Connection Between the Discrete Dislocation Slip Model and the Orowan Equation

    SciTech Connect

    BRAGINSKY, MICHAEL V.; GLAZOV, MICHAEL V.; RICHMOND, OWEN

    1999-09-08

    Within the framework of thermodynamic theory of plasticity and specific structural-variables (associated with individual dislocations), a transition has been made to an expression containing one internal variable of the averaging type--the density of glissile dislocations, N{sub g}. This expression should be considered a tensorial generalization of the well-known Orowan's equation and relates it directly to the simplest possible case of normal flow in metallic materials. Since most metals display deviations from normality in the flow rule{sup 7} it also clearly indicates that more rigorous assessment of the relation between plastic strain rate and dislocation populations is required especially for materials displaying plastic instabilities in the form of dislocation patterning, strain-softening and strain-rate softening phenomena. The obtained result could be a useful starting point in establishing such rigorous macroscopic relations from microscopic considerations associated with individual dislocations and to find useful applications in dislocation density-related constitutive modeling of plastic deformation.

  18. Distributed discrete event simulation. Final report

    SciTech Connect

    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.

  19. Strength of metals under vibrations - dislocation-density-function dynamics simulations

    NASA Astrophysics Data System (ADS)

    Cheng, B.; Leung, H. S.; Ngan, A. H. W.

    2015-06-01

    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. Recent experiments show that the simultaneous application of oscillatory stresses from audible to ultrasonic frequency ranges can lead to not only softening but also significant dislocation annihilation and subgrain formation in metal samples from the nano- to macro-size range. These findings indicate that the existing understanding of ultrasound softening - that the vibrations either impose additional stress waves to augment the quasi-static applied load, or cause heating of the metal, whereas the metal's intrinsic deformation resistance or mechanism remains unaltered - is far from complete. To understand the softening and the associated enhanced subgrain formation and dislocation annihilation, a new simulator based on the dynamics of dislocation-density functions is employed. This new simulator considers the flux, production and annihilation, as well as the Taylor and elastic interactions between dislocation densities. Softening during vibrations as well as enhanced cell formation is predicted. The simulations reveal the main mechanism for subcell formation under oscillatory loadings to be the enhanced elimination of statistically stored dislocations (SSDs) by the oscillatory stress, leaving behind geometrically necessary dislocations with low Schmid factors which then form the subgrain walls. The oscillatory stress helps the depletion of the SSDs, because the chance for them to meet up and annihilate is increased with reversals of dislocation motions. This is the first simulation effort to successfully predict the cell formation phenomenon under vibratory loadings.

  20. Dislocation mechanism of void growth at twin boundary of nanotwinned nickel based on molecular dynamics simulation

    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.

  1. 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.

  2. Simulating Electrophoresis with Discrete Charge and Drag

    NASA Astrophysics Data System (ADS)

    Mowitz, Aaron J.; Witten, Thomas A.

    A charged asymmetric rigid cluster of colloidal particles in saline solution can respond in exotic ways to an electric field: it may spin or move transversely. These distinctive motions arise from the drag force of the neutralizing countercharge surrounding the cluster. Because of this drag, calculating the motion of arbitrary asymmetric objects with nonuniform charge is impractical by conventional methods. Here we present a new method of simulating electrophoresis, in which we replace the continuous object and the surrounding countercharge with discrete point-draggers, called Stokeslets. The balance of forces imposes a linear, self-consistent relation among the drag and Coulomb forces on the Stokeslets, which allows us to easily determine the object's motion via matrix inversion. By explicitly enforcing charge+countercharge neutrality, the simulation recovers the distinctive features of electrophoretic motion to few-percent accuracy using as few as 1000 Stokeslets. In particular, for uniformly charged objects, we observe the characteristic Smoluchowski independence of mobility on object size and shape. We then discuss electrophoretic motion of asymmetric objects, where our simulation method is particularly advantageous. This work is supported by a Grant from the US-Israel Binational Science Foundation.

  3. Discrete photon implementation for plasma simulations

    SciTech Connect

    Fierro, Andrew Stephens, Jacob; Beeson, Sterling; Dickens, James; Neuber, Andreas

    2016-01-15

    The self-produced light emission from pulsed plasma discharges and its impact on plasma development are challenging to characterize through simulation and modeling, chiefly due to the large number of radiating species and limited computer memory. Often, photo-processes, such as photo-ionization or photo-emission of electrons, are implemented through over-simplifying approximations or neglected altogether. Here, a method applicable to plasma simulations is implemented in a Particle-in-Cell /Monte Carlo Collision model, which is capable of discretely tracking photons and their corresponding wavelengths. Combined with the appropriate cross sections or quantum yields, a wavelength dependent model for photo-ionization or photo-emission may be implemented. Additionally, by resolving the wavelengths of each photon, an emission spectrum for a region of interest may be generated. Simulations for a pure nitrogen environment reveal that the calculated emission profile of the second positive system agrees well with the experimental spectrum of a pulsed, nanosecond discharge in the same spectral region.

  4. Continuum dynamics of the formation, migration and dissociation of self-locked dislocation structures on parallel slip planes

    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.

  5. Multiscale dislocation dynamics simulations of shock-induced plasticity in small volumes

    NASA Astrophysics Data System (ADS)

    Shehadeh, Mutasem A.

    2012-04-01

    Multiscale dislocation dynamics plasticity (MDDP) was used to investigate shock-induced deformation in monocrystalline copper. In order to enhance the numerical simulations, a periodic boundary condition was implemented in the continuum finite element (FE) scale so that the uniaxial compression of shocks could be attained. Additionally, lattice rotation was accounted for by modifying the dislocation dynamics (DD) code to update the dislocations' slip systems. The dislocation microstructures were examined in detail and a mechanism of microband formation is proposed for single- and multiple-slip deformation. The simulation results show that lattice rotation enhances microband formation in single slip by locally reorienting the slip plane. It is also illustrated that both confined and periodic boundary conditions can be used to achieve uniaxial compression; however, a periodic boundary condition yields a disturbed wave profile due to edge effects. Moreover, the boundary conditions and the loading rise time show no significant effects on shock-dislocations interaction and the resulting microstructures. MDDP results of high strain rate calculations are also compared with the predictions of the Armstrong-Zerilli model of dislocation generation and movement. This work confirms that the effect of resident dislocations on the strain rate can be neglected when a homogeneous nucleation mechanism is included.

  6. Molecular dynamics simulations of grain boundary migration during recrystallization employing tilt and twist dislocation boundaries to provide the driving pressure

    NASA Astrophysics Data System (ADS)

    Godiksen, R. B. N.; Schmidt, S.; Jensen, D. Juul

    2008-09-01

    Molecular dynamics simulations of grain boundary migration, where the driving pressure P is the excess stored energy due to dislocation structures, have been performed. This represents recrystallization in metals. Two types of dislocation structures have been simulated: (a) tilt dislocation boundaries, where edge dislocations are arranged as parallel arrays, (b) twist dislocation boundaries, where screw dislocations are arranged in interconnected dislocation networks. The velocity v and mobility M of the migrating grain boundaries have been calculated from the simulations. v and M are higher in twist-type simulations than in tilt-type simulations, although the activation energies are similar in the two cases. v ~ P is observed for tilt simulations where the driving pressure is changed by varying the density of dislocation boundaries and for twist simulations where the driving pressure is changed by varying the misorientation across dislocation boundaries. When the misorientations across edge dislocation boundaries are varied, however, the simulations show v ~ P2. It is suggested that this deviation from the usual v ~ P-relationship is due to local interactions between the grain boundary and nearby individual dislocations. Misorientation variations across grain boundaries have also been simulated, but the mobilities show little dependence on this. The present simulations result in mobilities and activation energies that are, respectively, significantly higher and somewhat lower than experimental values. A direct mimic of experimental observations is, however not the purpose of this study. Rather the present simulations are based on idealized dislocation structures and suggest that variations in the dislocation structures may play a dominant role in recrystallization dynamics and that local effects are very important phenomena, essential for the interpretation of recrystallization mechanisms.

  7. Porosity evolution at high strain rates: atomistic simulations, dislocation analysis, and constitutive modeling

    NASA Astrophysics Data System (ADS)

    Bringa, Eduardo; Ruestes, Carlos; Rodriguez Nieva, Joaquin; Tramontina, Diego; Tang, Yizhe; Meyers, Marc

    2015-06-01

    Mimicking shock compression experiments, our molecular dynamics simulations explore the mechanical response and plasticity effects under uniaxial high strain rate compression (10**7/s to 10**9/s) for Au and Ta single crystals with a collection of spherical nanovoids, with a radius of 3-4 nm, resulting in an initial porosity of %-10%. Dislocation analysis was used to evaluate and quantify the evolution of plasticity. The evolution of dislocations configuration and densities were predicted and successfully compared to an analysis based on Ashby's concept of geometrically-necessary dislocations. The temperature excursion during plastic deformation was used to estimate the mobile dislocation density. The results obtained are compared with a variety of dislocation-based constitutive models. Plastic activity leads to a decrease in porosity until voids disappear completely. Based on the atomistic simulations, a densification regime was observed in all nanoporous samples studied. With these results, a new strain- based porosity model for metals is proposed for simulations at the continuum scale. EB, CR and DT thank support from PICT-0092 and a SeCTyP-UNCuyo grant.

  8. 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

  9. Discrete Event Simulation of Distributed Team Communication

    DTIC Science & Technology

    2012-03-22

    executable system architecture approach to discrete events system modeling using sysml in conjunction with colored petri net . In Systems Conference, 2008 2nd...operators. Mitchell found that IMPRINT predictions of communication times and frequencies correlated with recorded communications amongst a platoon of

  10. Assessing the Effectiveness of Biosurveillance Via Discrete Event Simulation

    DTIC Science & Technology

    2011-03-01

    EFFECTIVENESS OF BIOSURVEILLANCE VIA DISCRETE EVENT SIMULATION by Jason H. Dao March 2011 Thesis Advisor: Ronald D. Fricker, Jr. Second Reader...TYPE AND DATES COVERED Master’s Thesis 4. TITLE AND SUBTITLE Assessing the Effectiveness of Biosurveillance Via Discrete Event Simulation 6...the potential for disastrous outcomes is greater than it has ever been. In order to confront this threat, biosurveillance systems are utilized to

  11. 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.

  12. 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.

  13. A combined dislocation fan-finite element (DF-FE) method for stress field simulation of dislocations emerging at the free surfaces of 3D elastically anisotropic crystals

    NASA Astrophysics Data System (ADS)

    Balusu, K.; Huang, H.

    2017-04-01

    A combined dislocation fan-finite element (DF-FE) method is presented for efficient and accurate simulation of dislocation nodal forces in 3D elastically anisotropic crystals with dislocations intersecting the free surfaces. The finite domain problem is decomposed into half-spaces with singular traction stresses, an infinite domain, and a finite domain with non-singular traction stresses. As such, the singular and non-singular parts of the traction stresses are addressed separately; the dislocation fan (DF) method is introduced to balance the singular traction stresses in the half-spaces while the finite element method (FEM) is employed to enforce the non-singular boundary conditions. The accuracy and efficiency of the DF method is demonstrated using a simple isotropic test case, by comparing it with the analytical solution as well as the FEM solution. The DF-FE method is subsequently used for calculating the dislocation nodal forces in a finite elastically anisotropic crystal, which produces dislocation nodal forces that converge rapidly with increasing mesh resolutions. In comparison, the FEM solution fails to converge, especially for nodes closer to the surfaces.

  14. 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)

  15. Interaction between phase transformations and dislocations at the nanoscale. Part 2: Phase field simulation examples

    NASA Astrophysics Data System (ADS)

    Javanbakht, Mahdi; Levitas, Valery I.

    2015-09-01

    The complete system of phase field equations for coupled martensitic phase transformations (PTs), dislocation evolution, and mechanics at large strains is presented. Finite element method (FEM) is utilized to solve this system for two important problems. The first one is related to the simulation of shear strain-induced PT at the evolving dislocation pile-ups in a nanosized bicrystal. Plasticity plays a dual part in the interaction with PT. Dislocation pile-ups produce strong stress tensor concentrators that lead to barrierless martensite (M) nucleation. On the other hand, plasticity in the transforming grain relaxes these stress concentrators suppressing PT. The final stationary M morphology is governed by the local thermodynamic equilibrium, either at the interfaces or in terms of stresses averaged over the martensitic region or the entire grain. This is very surprising because of strong heterogeneity of stress fields and is in contrast to previous statements that phase equilibrium conditions do not enter the description of strain-induced PTs. The second problem is devoted to martensitic plate propagation through a bicrystal during temperature-induced PT. For elastic growth (without dislocations) and a large thermal driving force, a complex transformation path with plate branching and direct and reverse PTs is observed, which still ends with the same stationary nanostructure as for a smaller driving force and a traditional transformation path. Sharp grain boundary arrests plate growth at a relatively small driving force, exhibiting an athermal friction. For elastoplastic growth, the generation of dislocations produces athermal friction and arrests the plate below some critical driving force, leading to a morphological transition from plate to lath M. The width of the martensitic plate increases in comparison with elastic growth due to internal stress relaxation. Plate growth is accompanied by the nucleation of dislocations within M and remaining in M, the

  16. Molecular dynamics simulation of a glissile dislocation interface propagating a martensitic transformation.

    PubMed

    Lill, J V; Broughton, J Q

    2000-06-19

    The method of Parrinello and Rahman is generalized to include slip in addition to deformation of the simulation cell. Equations of motion are derived, and a microscopic expression for traction is introduced. Lagrangian constraints are imposed so that the combination of deformation and slip conform to the invariant plane shear characteristic of martensites. Simulation of a model transformation demonstrates the nucleation and propagation of a glissile dislocation interface.

  17. Discrete element simulations of crumpling of thin sheets

    NASA Astrophysics Data System (ADS)

    Tallinen, T.; Åström, J. A.; Timonen, J.

    2009-04-01

    Forced crumpling of stiff self-avoiding sheets is studied by discrete element simulations. Simulations display stress condensation and scaling of ridge energy in agreement with theoretical expectations for elastic and frictionless sheets, and extends such behavior to elasto-plastic sheets. Crumpling of ideally elastic and frictionless sheets is compared to that of elasto-plastic sheets and sheets with friction.

  18. Combined influences of micro-pillar geometry and substrate constraint on microplastic behavior of compressed single-crystal micro-pillar: Two-dimensional discrete dislocation dynamics modeling

    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.

  19. Agent Frameworks for Discrete Event Social Simulations

    DTIC Science & Technology

    2010-03-01

    of a general modeling approach to social simulation that embeds a multi - agent system within a DES framework, and propose several reusable agent... agent system to simulate changes in the beliefs, values, and interests (BVIs) of large social groups (Alt, Jackson, Hudak, & Steven Lieberman, 2010...to events from A. 2.3 Cultural Geography Model The Cultural Geography (CG) Model is an implementation of a DESS that uses an embedded multi

  20. Methodology for characterizing modeling and discretization uncertainties in computational simulation

    SciTech Connect

    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.

  1. Strengthening effects of various grain boundaries with nano-spacing as barriers of dislocation motion from molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Yuan, FuPing

    2017-03-01

    Strengthening in metals is traditionally achieved through the controlled creation of various grain boundaries (GBs), such as low-angle GBs, high-angle GBs, and twin boundaries (TBs). In the present study, a series of large-scale molecular dynamics simulations with spherical nanoindentation and carefully designed model were conducted to investigate and compare the strengthening effects of various GBs with nano-spacing as barriers of dislocation motion. Simulation results showed that high-angle twist GBs and TBs are similar barriers and low-angle twist GBs are less effective in obstructing dislocation motion. Corresponding atomistic mechanisms were also given. At a certain indentation depth, dislocation transmission and dislocation nucleation from the other side of boundaries were observed for low-angle twist GBs, whereas dislocations were completely blocked by high-angle twist GBs and TBs at the same indentation depth. The current findings should provide insights for comprehensive understanding of the strengthening effects of various GBs at nanoscale.

  2. Attenuation of the dynamic yield point of shocked aluminum using elastodynamic simulations of dislocation dynamics.

    PubMed

    Gurrutxaga-Lerma, Beñat; Balint, Daniel S; Dini, Daniele; Eakins, Daniel E; Sutton, Adrian P

    2015-05-01

    When a metal is subjected to extremely rapid compression, a shock wave is launched that generates dislocations as it propagates. The shock wave evolves into a characteristic two-wave structure, with an elastic wave preceding a plastic front. It has been known for more than six decades that the amplitude of the elastic wave decays the farther it travels into the metal: this is known as "the decay of the elastic precursor." The amplitude of the elastic precursor is a dynamic yield point because it marks the transition from elastic to plastic behavior. In this Letter we provide a full explanation of this attenuation using the first method of dislocation dynamics to treat the time dependence of the elastic fields of dislocations explicitly. We show that the decay of the elastic precursor is a result of the interference of the elastic shock wave with elastic waves emanating from dislocations nucleated in the shock front. Our simulations reproduce quantitatively recent experiments on the decay of the elastic precursor in aluminum and its dependence on strain rate.

  3. Quantifying Discretization Effects on Brain Trauma Simulations

    DTIC Science & Technology

    2016-01-01

    distribution is unlimited. 13. SUPPLEMENTARY NOTES 14. ABSTRACT Numerical models of the brain are becoming an important tool for developing protective...simulations. Further investigation into specific aspects of several of the models is recommended. 15. SUBJECT TERMS mesh effect, finite element, brain ...and top inner edges of the skull. The example shown is a Lagrangian rotational model . The red and green materials represent the brain and skull

  4. 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.

  5. Advanced time integration algorithms for dislocation dynamics simulations of work hardening

    DOE PAGES

    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

  6. Advanced time integration algorithms for dislocation dynamics simulations of work hardening

    SciTech Connect

    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 relative 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.

  7. Correction of Discretization Errors Simulated at Supply Wells.

    PubMed

    MacMillan, Gordon J; Schumacher, Jens

    2015-01-01

    Many hydrogeology problems require predictions of hydraulic heads in a supply well. In most cases, the regional hydraulic response to groundwater withdrawal is best approximated using a numerical model; however, simulated hydraulic heads at supply wells are subject to errors associated with model discretization and well loss. An approach for correcting the simulated head at a pumping node is described here. The approach corrects for errors associated with model discretization and can incorporate the user's knowledge of well loss. The approach is model independent, can be applied to finite difference or finite element models, and allows the numerical model to remain somewhat coarsely discretized and therefore numerically efficient. Because the correction is implemented external to the numerical model, one important benefit of this approach is that a response matrix, reduced model approach can be supported even when nonlinear well loss is considered.

  8. Evolution, Interaction, and Intrinsic Properties of Dislocations in Intermetallics: Anisotropic 3D Dislocation Dynamics Approach

    SciTech Connect

    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.

  9. Mapping Strain-rate Dependent Dislocation-Defect Interactions by Atomistic Simulations

    SciTech Connect

    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.

  10. Embedded atom computer simulation of lattice distortion and dislocation core structure and mobility in Fe-Cr alloys

    SciTech Connect

    Farkas, D.; Schon, C.G.; Lima, M.S.F. de; Goldenstein, H.

    1996-01-01

    The atomistic structure of dislocation cores of <111> screw dislocations in disordered Fe-Cr b.c.c. alloys was simulated using embedded atom method potentials and molecular statics computer simulation. The mixed Fe-Cr interatomic potentials used were derived by fitting to the thermodynamic data of the disordered system and the measured lattice parameter changes of Fe upon Cr additions. The potentials predict phase separation as the most stable configuration for the central region of the phase diagram. The next most stable situation is the disordered b.c.c. phase. The structure of the screw 1/2 <111> dislocation core was studied using atomistic computer simulation and an improved visualization method for the representation of the resulting structures. The structure of the dislocation core is different from that typical of 1/2 <111> dislocations in pure b.c.c. materials. The core structure in the alloy tends to lose the threefold symmetry seen in pure b.c.c. materials and the stress necessary to initiate dislocation motion increases with Cr content. The mobility of kinks in these screw dislocations was also simulated and it was found that while the critical stress for kink motion in pure Fe is extremely low, it increases significantly with the addition of Cr. The implications of these differences for mechanical behavior are discussed.

  11. 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.

  12. a Discrete Simulation of Tumor Growth Concerning Nutrient Influence

    NASA Astrophysics Data System (ADS)

    Sun, L.; Chang, Y. F.; Cai, X.

    We develop a 2-D discrete model to simulate malignant cells growing in healthy tissues using a thermodynamic method on the basis of Potts model. After introducing a malignant seed in a healthy tissue, we use a set of adjustment factors, including the interaction between cells and nutrient, to simulate the growth of malignant cells under different environments. This allows us to investigate the effects of environment on malignant cell growth and the formation of cancer.

  13. Dislocation mechanisms in stressed crystals with surface effects

    NASA Astrophysics Data System (ADS)

    Wu, Chi-Chin; Crone, Joshua; Munday, Lynn; Discrete Dislocation Dynamics Team

    2014-03-01

    Understanding dislocation properties in stressed crystals is the key for important processes in materials science, including the strengthening of metals and the stress relaxation during the growth of hetero-epitaxial structures. Despite existing experimental approaches and theories, many dislocation mechanisms with surface effects still remain elusive in experiments. Even though discrete dislocation dynamics (DDD) simulations are commonly employed to study dislocations, few demonstrate sufficient computational capabilities for massive dislocations with the combined effects of surfaces and stresses. Utilizing the Army's newly developed FED3 code, a DDD computation code coupled with finite elements, this work presents several dislocation mechanisms near different types of surfaces in finite domains. Our simulation models include dislocations in a bended metallic cantilever beam, near voids in stressed metals, as well as threading and misfit dislocations in as-grown semiconductor epitaxial layers and their quantitative inter-correlations to stress relaxation and surface instability. Our studies provide not only detailed physics of individual dislocation mechanisms, but also important collective dislocation properties such as dislocation densities and strain-stress profiles and their interactions with surfaces.

  14. Parallel discrete event simulation: A shared memory approach

    NASA Technical Reports Server (NTRS)

    Reed, Daniel A.; Malony, Allen D.; Mccredie, Bradley D.

    1987-01-01

    With traditional event list techniques, evaluating a detailed discrete event simulation model can often require hours or even days of computation time. Parallel simulation mimics the interacting servers and queues of a real system by assigning each simulated entity to a processor. By eliminating the event list and maintaining only sufficient synchronization to insure causality, parallel simulation can potentially provide speedups that are linear in the number of processors. A set of shared memory experiments is presented using the Chandy-Misra distributed simulation algorithm to simulate networks of queues. Parameters include queueing network topology and routing probabilities, number of processors, and assignment of network nodes to processors. These experiments show that Chandy-Misra distributed simulation is a questionable alternative to sequential simulation of most queueing network models.

  15. 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.

  16. Quenched pinning and collective dislocation dynamics

    PubMed Central

    Ovaska, Markus; Laurson, Lasse; Alava, Mikko J.

    2015-01-01

    Several experiments show that crystalline solids deform in a bursty and intermittent fashion. Power-law distributed strain bursts in compression experiments of micron-sized samples, and acoustic emission energies from larger-scale specimens, are the key signatures of the underlying critical-like collective dislocation dynamics - a phenomenon that has also been seen in discrete dislocation dynamics (DDD) simulations. Here we show, by performing large-scale two-dimensional DDD simulations, that the character of the dislocation avalanche dynamics changes upon addition of sufficiently strong randomly distributed quenched pinning centres, present e.g. in many alloys as immobile solute atoms. For intermediate pinning strength, our results adhere to the scaling picture of depinning transitions, in contrast to pure systems where dislocation jamming dominates the avalanche dynamics. Still stronger disorder quenches the critical behaviour entirely. PMID:26024505

  17. 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.

  18. 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.

  19. Dislocation Emission at the Silicon/Silicon Nitride Interface: A Million Atom Molecular Dynamics Simulation on Parallel Computers

    NASA Astrophysics Data System (ADS)

    Bachlechner, Martina E.; Omeltchenko, Andrey; Nakano, Aiichiro; Kalia, Rajiv K.; Vashishta, Priya; Ebbsjö, Ingvar; Madhukar, Anupam

    2000-01-01

    Mechanical behavior of the Si\\(111\\)/Si3N4\\(0001\\) interface is studied using million atom molecular dynamics simulations. At a critical value of applied strain parallel to the interface, a crack forms on the silicon nitride surface and moves toward the interface. The crack does not propagate into the silicon substrate; instead, dislocations are emitted when the crack reaches the interface. The dislocation loop propagates in the \\(1¯ 1¯1\\) plane of the silicon substrate with a speed of 500 \\(+/-100\\) m/s. Time evolution of the dislocation emission and nature of defects is studied.

  20. Dislocation emission at the Silicon/Silicon nitride interface: A million atom molecular dynamics simulation on parallel computers

    PubMed

    Bachlechner; Omeltchenko; Nakano; Kalia; Vashishta; Ebbsjo; Madhukar

    2000-01-10

    Mechanical behavior of the Si(111)/Si(3)N4(0001) interface is studied using million atom molecular dynamics simulations. At a critical value of applied strain parallel to the interface, a crack forms on the silicon nitride surface and moves toward the interface. The crack does not propagate into the silicon substrate; instead, dislocations are emitted when the crack reaches the interface. The dislocation loop propagates in the (1; 1;1) plane of the silicon substrate with a speed of 500 (+/-100) m/s. Time evolution of the dislocation emission and nature of defects is studied.

  1. Spontaneous Athermal Cross-Slip Nucleation at Screw Dislocation Intersections in FCC Metals and L1(2) Intermetallics Investigated via Atomistic Simulations

    DTIC Science & Technology

    2013-01-01

    results. 2. Simulation technique The atomistic simulations described here employed the three-dimensional (3-D) parallel molecular dynamics (MD) code...dislocation takes to spontaneously cross-slip at the mildly-repulsive 120o intersection, molecular dynamics constant NVT simulations at a low temperature of...of the screw dislocation at the intersection. Similar molecular dynamics simulations were Figure 2. (colour online) A dislocation line representation

  2. Dislocation glide in the presence of either solute atoms or glissile loops.

    SciTech Connect

    Bacon, David J; Osetskiy, Yury N; Rong, Zhouwen; Tapasa, Kanit

    2004-01-01

    Atomic-scale computer simulation is used to investigate obstacle effects on the dynamics of glide of an edge dislocation in two situations. In one, a dislocation in {alpha}-iron encounters copper atoms in solution and it is found that the effect on dislocation velocity under constant stress below the static Peierls stress is strong. In the other, drag of glissile interstitial loops with the same Burgers vector as the dislocation is considered for iron and copper. The drag coefficient of a loop is determined for the first time, and is shown to be related to the diffusivity of clusters of interstitials via a model of dislocation drag of discrete pinning points.

  3. 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.

  4. Mesoscale Thermodynamic Analysis of Atomic-Scale Dislocation-Obstacle Interactions Simulated by Molecular Dynamics

    SciTech Connect

    Monet, Giath; Bacon, David J; Osetskiy, Yury N

    2010-01-01

    Given the time and length scales in molecular dynamics (MD) simulations of dislocation-defect interactions, quantitative MD results cannot be used directly in larger scale simulations or compared directly with experiment. A method to extract fundamental quantities from MD simulations is proposed here. The first quantity is a critical stress defined to characterise the obstacle resistance. This mesoscopic parameter, rather than the obstacle 'strength' designed for a point obstacle, is to be used for an obstacle of finite size. At finite temperature, our analyses of MD simulations allow the activation energy to be determined as a function of temperature. The results confirm the proportionality between activation energy and temperature that is frequently observed by experiment. By coupling the data for the activation energy and the critical stress as functions of temperature, we show how the activation energy can be deduced at a given value of the critical stress.

  5. Three-phase flow simulations in discrete fracture networks

    NASA Astrophysics Data System (ADS)

    Geiger, S.; Niessner, J.; Matthai, S. K.; Helmig, R.

    2006-12-01

    Fractures are often the key conduits for fluid flow in otherwise low permeability rocks. Their presence in hydrocarbon reservoirs leads to complex production histories, unpredictable coupling of wells, rapidly changing flow rates, possibly early water breakthrough, and low final recovery. Recently, it has been demonstrated that a combination of finite volume and finite element discretization is well suited to model incompressible, immiscible two-phase flow in 3D discrete fracture networks (DFN) representing complexly fractured rocks. Such an approach has been commercialized in Golder Associates' FracMan Reservoir Edition software. For realistic reservoir simulations, however, it would be desirable if a third compressible gas phase can be included which is often present at reservoir conditions. Here we present the extension of an existing node-centred finite volume - finite element (FEFV) discretization for the efficient and accurate simulations of three-component - three-phase flow in geologically realistic representations of fractured porous media. Two possible types of fracture networks can be used: In 2D, they are detailed geometrical representations of fractured rock masses mapped in field studies. In 3D, they are geologically constrained, stochastically generated discrete fracture networks. Flow and transport can be simulated for fractures only or for fractures and matrix combined. The governing equations are solved decoupled using an implicit-pressure, explicit-saturation (IMPES) approach. Flux and concentration terms can be treated with higher-order accuracy in the finite volume scheme to preserve shock fronts. The method is locally mass conservative and works on unstructured, spatially refined grids. Flash calculations are carried out by a new description of the Black-Oil model. Capillary and gravity effects are included in this formulation. The robustness and accuracy of this formulation is shown in several applications. First, grid convergence is

  6. 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.

  7. Molecular Dynamics Simulations of Dislocation Activity in Single-Crystal and Nanocrystalline Copper Doped with Antimony

    NASA Astrophysics Data System (ADS)

    Rajgarhia, Rahul K.; Spearot, Douglas E.; Saxena, Ashok

    2010-04-01

    Recent experimental and simulation results have indicated that high-temperature grain growth in nanocrystalline (NC) materials can be suppressed by introducing dopant atoms at the grain boundaries. However, the influence of grain boundary dopants on the mechanical behavior of stabilized NC materials is less clear. In this work, molecular dynamics (MD) simulations are used to study the impact of very low dopant concentrations (<1.0 at. pct Sb) on plastic deformation in single-crystal and NC Cu. A new interatomic potential for low Sb concentration Cu-Sb solid-solution alloys is used to model dopant/host and dopant/dopant interatomic interactions within the MD framework. In single-crystal models, the strained regions around the Sb atoms act as heterogeneous sources for partial dislocation nucleation; the stress associated with this process decreases with increasing Sb concentration. In NC models, MD simulations indicate that Sb dopants randomly dispersed at the grain boundaries cause an increase in the flow stress in NC Cu, implying that Sb atoms at the grain boundaries retard both grain boundary sliding and dislocation nucleation from grain boundary regions.

  8. Mapping strain rate dependence of dislocation-defect interactions by atomistic simulations

    PubMed Central

    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

  9. Simulation of tantalum nanocrystals under shock-wave loading: Dislocations and twinning

    NASA Astrophysics Data System (ADS)

    Tramontina, D. R.; Hahn, E. N.; Meyers, M. A.; Bringa, E. M.

    2017-01-01

    We simulate strong shock waves in nanocrystalline tantalum using atomistic molecular dynamics simulations, for particle velocities in the range 0.35-2.0 km s-1, which induce pressures in the range 20-195 GPa. Our simulations explore strain rates in the range 108 s-1 - 1010 s-1, and lead to a peak strength in the range 3-15 GPa. Nanocrystalline tantalum exposed to strong shock waves demonstrates deformation enabled by concomitant dislocations, twinning, and grain boundary activity at a variety of particle velocities. Twinning is observed for a mean grain size of 7 nm, starting at around 32 GPa, in disagreement with models which predict a Hall-Petch behavior for twinning, i.e. a twinning stress scaling with grain size d as d-0.5, and supporting the presence of an inverse Hall-Petch effect for twinning at small grain sizes.

  10. Quality Improvement With Discrete Event Simulation: A Primer for Radiologists.

    PubMed

    Booker, Michael T; O'Connell, Ryan J; Desai, Bhushan; Duddalwar, Vinay A

    2016-04-01

    The application of simulation software in health care has transformed quality and process improvement. Specifically, software based on discrete-event simulation (DES) has shown the ability to improve radiology workflows and systems. Nevertheless, despite the successful application of DES in the medical literature, the power and value of simulation remains underutilized. For this reason, the basics of DES modeling are introduced, with specific attention to medical imaging. In an effort to provide readers with the tools necessary to begin their own DES analyses, the practical steps of choosing a software package and building a basic radiology model are discussed. In addition, three radiology system examples are presented, with accompanying DES models that assist in analysis and decision making. Through these simulations, we provide readers with an understanding of the theory, requirements, and benefits of implementing DES in their own radiology practices.

  11. The effects of parallel processing architectures on discrete event simulation

    NASA Astrophysics Data System (ADS)

    Cave, William; Slatt, Edward; Wassmer, Robert E.

    2005-05-01

    As systems become more complex, particularly those containing embedded decision algorithms, mathematical modeling presents a rigid framework that often impedes representation to a sufficient level of detail. Using discrete event simulation, one can build models that more closely represent physical reality, with actual algorithms incorporated in the simulations. Higher levels of detail increase simulation run time. Hardware designers have succeeded in producing parallel and distributed processor computers with theoretical speeds well into the teraflop range. However, the practical use of these machines on all but some very special problems is extremely limited. The inability to use this power is due to great difficulties encountered when trying to translate real world problems into software that makes effective use of highly parallel machines. This paper addresses the application of parallel processing to simulations of real world systems of varying inherent parallelism. It provides a brief background in modeling and simulation validity and describes a parameter that can be used in discrete event simulation to vary opportunities for parallel processing at the expense of absolute time synchronization and is constrained by validity. It focuses on the effects of model architecture, run-time software architecture, and parallel processor architecture on speed, while providing an environment where modelers can achieve sufficient model accuracy to produce valid simulation results. It describes an approach to simulation development that captures subject area expert knowledge to leverage inherent parallelism in systems in the following ways: * Data structures are separated from instructions to track which instruction sets share what data. This is used to determine independence and thus the potential for concurrent processing at run-time. * Model connectivity (independence) can be inspected visually to determine if the inherent parallelism of a physical system is properly

  12. Interfacial dislocation motion and interactions in single-crystal superalloys

    SciTech Connect

    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.

  13. 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.

  14. Application of a dislocation based model for Interstitial Free (IF) steels to typical stamping simulations

    NASA Astrophysics Data System (ADS)

    Carvalho Resende, T.; Balan, T.; Abed-Meraim, F.; Bouvier, S.; Sablin, S.-S.

    2010-06-01

    With a view to environmental, economic and safety concerns, car manufacturers need to design lighter and safer vehicles in ever shorter development times. In recent years, High Strength Steels (HSS) like Interstitial Free (IF) steels which have higher ratios of yield strength to elastic modulus, are increasingly used for sheet metal parts in automotive industry to meet the demands. Moreover, the application of sheet metal forming simulations has proven to be beneficial to reduce tool costs in the design stage and to optimize current processes. The Finite Element Method (FEM) is quite successful to simulate metal forming processes but accuracy largely depends on the quality of the material properties provided as input to the material model. Common phenomenological models roughly consist in the fitting of functions on experimental results and do not provide any predictive character for different metals from the same grade. Therefore, the use of accurate plasticity models based on physics would increase predictive capability, reduce parameter identification cost and allow for robust and time-effective finite element simulations. For this purpose, a 3D physically based model at large strain with dislocation density evolution approach was presented in IDDRG2009 by the authors [1]. This model allows the description of work-hardening's behavior for different loading paths (i.e. uni-axial tensile, simple shear and Bauschinger tests) taking into account several data from microstructure (i.e. grain size, texture, etc…). The originality of this model consists in the introduction of microstructure data in a classical phenomenological model in order to achieve work-hardening's predictive character for different metals from the same grade. Indeed, thanks to a microstructure parameter set for an Interstitial Free steel, it is possible to describe work-hardening behavior for different loading paths of other IF steels by only changing the mean grain size and the chemical

  15. Advances in Discrete-Event Simulation for MSL Command Validation

    NASA Technical Reports Server (NTRS)

    Patrikalakis, Alexander; O'Reilly, Taifun

    2013-01-01

    In the last five years, the discrete event simulator, SEQuence GENerator (SEQGEN), developed at the Jet Propulsion Laboratory to plan deep-space missions, has greatly increased uplink operations capacity to deal with increasingly complicated missions. In this paper, we describe how the Mars Science Laboratory (MSL) project makes full use of an interpreted environment to simulate change in more than fifty thousand flight software parameters and conditional command sequences to predict the result of executing a conditional branch in a command sequence, and enable the ability to warn users whenever one or more simulated spacecraft states change in an unexpected manner. Using these new SEQGEN features, operators plan more activities in one sol than ever before.

  16. Molecular dynamics simulations of dislocations in TlBr crystals under an electrical field

    SciTech Connect

    Zhou, X. W.; Foster, M. E.; Yang, P.; Doty, F. P.

    2016-07-13

    TlBr crystals have superior radiation detection properties; however, their properties degrade in the range of hours to weeks when an operating electrical field is applied. To account for this rapid degradation using the widely-accepted vacancy migration mechanism, the vacancy concentration must be orders of magnitude higher than any conventional estimates. The present work has incorporated a new analytical variable charge model in molecular dynamics (MD) simulations to examine the structural changes of materials under electrical fields. Our simulations indicate that dislocations in TlBr move under electrical fields. As a result, this discovery can lead to new understanding of TlBr aging mechanisms under external fields.

  17. Molecular dynamics simulations of dislocations in TlBr crystals under an electrical field

    DOE PAGES

    Zhou, X. W.; Foster, M. E.; Yang, P.; ...

    2016-07-13

    TlBr crystals have superior radiation detection properties; however, their properties degrade in the range of hours to weeks when an operating electrical field is applied. To account for this rapid degradation using the widely-accepted vacancy migration mechanism, the vacancy concentration must be orders of magnitude higher than any conventional estimates. The present work has incorporated a new analytical variable charge model in molecular dynamics (MD) simulations to examine the structural changes of materials under electrical fields. Our simulations indicate that dislocations in TlBr move under electrical fields. As a result, this discovery can lead to new understanding of TlBr agingmore » mechanisms under external fields.« less

  18. Combined simulated annealing algorithm for the discrete facility location problem.

    PubMed

    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.

  19. Ring discretization of the wave spectrum for sea surface simulation.

    PubMed

    Varela, Jose Miguel; Guedes Soares, Carlos

    2014-01-01

    Although interactive computer-generated ocean scenes based on real wave spectra are impressively realistic, they usually don't exhibit the original sea state's statistical properties. This might be unacceptable for applications in which the sea surface height field's correctness is important, such as 3D ship simulators for training professionals. Researchers have developed a discretization of the wave spectrum that obtains a sea state statistically more equivalent to the original. This method can also improve the scene's visual realism and real-time performance.

  20. Multi-threaded, discrete event simulation of distributed computing systems

    NASA Astrophysics Data System (ADS)

    Legrand, Iosif; MONARC Collaboration

    2001-10-01

    The LHC experiments have envisaged computing systems of unprecedented complexity, for which is necessary to provide a realistic description and modeling of data access patterns, and of many jobs running concurrently on large scale distributed systems and exchanging very large amounts of data. A process oriented approach for discrete event simulation is well suited to describe various activities running concurrently, as well the stochastic arrival patterns specific for such type of simulation. Threaded objects or "Active Objects" can provide a natural way to map the specific behaviour of distributed data processing into the simulation program. The simulation tool developed within MONARC is based on Java (TM) technology which provides adequate tools for developing a flexible and distributed process oriented simulation. Proper graphics tools, and ways to analyze data interactively, are essential in any simulation project. The design elements, status and features of the MONARC simulation tool are presented. The program allows realistic modeling of complex data access patterns by multiple concurrent users in large scale computing systems in a wide range of possible architectures, from centralized to highly distributed. Comparison between queuing theory and realistic client-server measurements is also presented.

  1. Atomic level simulations of interaction between edge dislocations and irradiation induced ellipsoidal voids in alpha-iron

    NASA Astrophysics Data System (ADS)

    Zhu, Bida; Huang, Minsheng; Li, Zhenhuan

    2017-04-01

    High concentrations of vacancies tend to be formed inside the metal materials under irradiation, and then accumulate and cluster together gradually to promote the formation of nanovoids. Generally, these voids act as obstacles for dislocation glide and thereby change/degrade the mechanical behavior of irradiated materials. In this work, the interaction between ellipsoidal nanovoids with edge dislocations in alpha-iron has been studied by atomic simulations. The results illuminate that the ellipsoidal void's semi-major axis on the slip plane and parallel to the dislocation line is the dominant factor controlling the obstacle strength of ellipsoidal nanovoids. Two other semi-major axes, which are perpendicular to the glide plane and parallel to the Burgers vector, respectively, can also influence the critical resolved shear stress (CRSS) for dislocation shearing the ellipsoidal void. The intrinsic atomic mechanisms controlling above phenomena, such as nanovoid-geometry spatial constraint and nanovoid-surface curvature on dislocation evolution, have been discussed carefully. The classical continuum model has been amended to describe the dislocation-ellipsoidal nanovoid interaction base on current results. In addition, the influence of temperature on the CRSS of ellipsoidal nanovoids has also been investigated.

  2. Novel discretization schemes for the numerical simulation of membrane dynamics

    NASA Astrophysics Data System (ADS)

    Kolsti, Kyle F.

    Motivated by the demands of simulating flapping wings of Micro Air Vehicles, novel numerical methods were developed and evaluated for the dynamic simulation of membranes. For linear membranes, a mixed-form time-continuous Galerkin method was employed using trilinear space-time elements. Rather than time-marching, the entire space-time domain was discretized and solved simultaneously. Second-order rates of convergence in both space and time were observed in numerical studies. Slight high-frequency noise was filtered during post-processing. For geometrically nonlinear membranes, the model incorporated two new schemes that were independently developed and evaluated. Time marching was performed using quintic Hermite polynomials uniquely determined by end-point jerk constraints. The single-step, implicit scheme was significantly more accurate than the most common Newmark schemes. For a simple harmonic oscillator, the scheme was found to be symplectic, frequency-preserving, and conditionally stable. Time step size was limited by accuracy requirements rather than stability. The spatial discretization scheme employed a staggered grid, grouping of nonlinear terms, and polygon shape functions in a strong-form point collocation formulation. The observed rate of convergence was two for both displacement and strain. Validation against existing experimental data showed the method to be accurate until hyperelastic effects dominate.

  3. 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.

  4. 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.

  5. 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.

  6. Simulations of <1 0 0> edge and 1/2<1 1 1> screw dislocations in α-iron and tungsten and positron lifetime calculations

    NASA Astrophysics Data System (ADS)

    Staikov, P.; Djourelov, N.

    2013-03-01

    Dislocations in BCC metals are of crucial importance for understanding behavior of fusion materials. In this study model positron lifetime quantum-mechanical calculations have been carried out in the two-component density functional theory (DFT) in local density approximation (LDA) for perfect iron and tungsten lattices, lattices with <1 0 0> edge and 1/2<1 1 1> screw dislocations and several cases in which dislocations interact with a vacancy, bi-vacancy and vacancies containing hydrogen or helium atoms. The core structures of the dislocations have been obtained by MD-simulations using Mendelev and Ackland potentials for iron and Finnis-Sinclair potential for tungsten. The calculated values for iron are 153 ps for edge dislocation and 124 ps for screw dislocation, while for tungsten are 161 and 130 ps, respectively. We report new results for screw dislocation showing that minor dilation of the lattice volume associated with second-order elasticity theory influences the calculated positron lifetime.

  7. Synchronous Parallel System for Emulation and Discrete Event Simulation

    NASA Technical Reports Server (NTRS)

    Steinman, Jeffrey S. (Inventor)

    2001-01-01

    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 the 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 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.

  8. 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.

  9. Nanoindentation of hcp metals: a comparative simulation study of the evolution of dislocation networks.

    PubMed

    Alhafez, Iyad Alabd; Ruestes, Carlos J; Gao, Yu; Urbassek, Herbert M

    2016-01-29

    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.

  10. Nanoindentation of hcp metals: a comparative simulation study of the evolution of dislocation networks

    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.

  11. A Report on the use of Weak-Shock Wave Profiles and 3-D Dislocation Dynamics Simulations for Validation of Dislocation Multiplication and Mobility in the Phonon Drag Regime

    SciTech Connect

    Cazamias, J; Lassila, D; Shehadeh, M; Zbib, H

    2004-02-19

    Dynamically loaded gas gun experiments were performed to validate the predictive capabilities of 3-D dislocation dynamics (DD) code simulations at very high strain rates and dislocation velocities where the phonon drag mechanism will be dominant. Experiments were performed in the weak-shock regime on high-purity Mo single crystals with [001] compression axes. We have also performed shock-recovery experiments and are in the process of analyzing the dislocation structure generated by the weak-shock using transmission electron microscopy (TEM), which will also be used to validate the dislocation structure predicted by the DD simulations. The DD simulations being performed at Washington State University by Prof. H. Zbib and co-workers will be compared to the experimentally measured wave profiles, thereby validating mechanisms of dislocation generation and motion. Some DD simulation results are presented to demonstrate the feasibility of using a combined experimental/simulation effort for the validation of dislocation generation and mobility physics issues in the phonon drag regime.

  12. Effect of Eshelby twist on core structure of screw dislocations in molybdenum: atomic structure and electron microscope image simulations

    NASA Astrophysics Data System (ADS)

    Gröger, R.; Dudeck, K. J.; Nellist, P. D.; Vitek, V.; Hirsch, P. B.; Cockayne, D. J. H.

    2011-06-01

    This paper addresses the question as to whether the core structure of screw dislocations in Mo in the bulk can be obtained from high-resolution electron microscopy (HREM) images of such dislocations viewed end-on in a thin foil. Atomistic simulations of the core structure of screw dislocations in elastically anisotropic Mo were carried out using bond order potentials. These simulations take account automatically of the effects of the surface relaxation displacements (anisotropic Eshelby twist). They show that the differential displacements of the atoms at the surface are different with components perpendicular to the Burgers vector about five times larger than those in the middle of the foil, the latter being characteristic of the bulk. Nye tensor plots show that the surface relaxation stresses strongly affect the incompatible distortions. HREM simulations of the computed structure reflect the displacements at the exit surface, modified by interband scattering and the microscope transfer function. Nye tensor plots obtained from the HREM images show that interband scattering also affects the incompatible distortions. It is concluded that it would be very difficult to obtain information on the core structure of screw dislocations in the bulk Mo from HREM images, even under ideal experimental conditions, and that quantitative comparisons between experimental and simulated images from assumed model structures would be essential.

  13. The strength and dislocation microstructure evolution in superalloy microcrystals

    NASA Astrophysics Data System (ADS)

    Hussein, Ahmed M.; Rao, Satish I.; Uchic, Michael D.; Parthasarathay, Triplicane A.; El-Awady, Jaafar A.

    2017-02-01

    In this work, the evolution of the dislocations microstructure in single crystal two-phase superalloy microcrystals under monotonic loading has been studied using the three-dimensional discrete dislocation dynamics (DDD) method. The DDD framework has been extended to properly handle the collective behavior of dislocations and their interactions with large collections of arbitrary shaped precipitates. Few constraints are imposed on the initial distribution of the dislocations or the precipitates, and the extended DDD framework can support experimentally-obtained precipitate geometries. Full tracking of the creation and destruction of anti-phase boundaries (APB) is accounted for. The effects of the precipitate volume fraction, APB energy, precipitate size, and crystal size on the deformation of superalloy microcrystals have been quantified. Correlations between the precipitate microstructure and the dominant deformation features, such as dislocation looping versus precipitate shearing, are also discussed. It is shown that the mechanical strength is independent of the crystal size, increases linearly with increasing the volume fraction, follows a near square-root relationship with the APB energy and an inverse square-root relationship with the precipitate size. Finally, the flow strength in simulations having initial dislocation pair sources show a flow strength that is about one half of that predicted from simulations starting with single dislocation sources. The method developed can be used, with minimal extensions, to simulate dislocation microstructure evolution in general multiphase materials.

  14. 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.

  15. 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.

  16. Stochastic discrete event simulation of germinal center reactions

    NASA Astrophysics Data System (ADS)

    Figge, Marc Thilo

    2005-05-01

    We introduce a generic reaction-diffusion model for germinal center reactions and perform numerical simulations within a stochastic discrete event approach. In contrast to the frequently used deterministic continuum approach, each single reaction event is monitored in space and time in order to simulate the correct time evolution of this complex biological system. Germinal centers play an important role in the immune system by performing a reaction that aims at improving the affinity between antibodies and antigens. Our model captures experimentally observed features of this reaction, such as the development of the remarkable germinal center morphology and the maturation of antibody-antigen affinity in the course of time. We model affinity maturation within a simple affinity class picture and study it as a function of the distance between the initial antibody-antigen affinity and the highest possible affinity. The model reveals that this mutation distance may be responsible for the experimentally observed all-or-none behavior of germinal centers; i.e., they generate either mainly output cells of high affinity or no high-affinity output cells at all. Furthermore, the exact simulation of the system dynamics allows us to study the hypothesis of cell recycling in germinal centers as a mechanism for affinity optimization. A comparison of three possible recycling pathways indicates that affinity maturation is optimized by a recycling pathway that has previously not been taken into account in deterministic continuum models.

  17. Microcanonical ensemble simulation method applied to discrete potential fluids.

    PubMed

    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)0129-183110.1142/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.

  18. [Elbow dislocation].

    PubMed

    de Pablo Márquez, B; Castillón Bernal, P; Bernaus Johnson, M C; Ibañez Aparicio, N M

    2017-03-09

    Elbow dislocation is the most frequent dislocation in the upper limb after shoulder dislocation. Closed reduction is feasible in outpatient care when there is no associated fracture. A review is presented of the different reduction procedures.

  19. Atomistic simulations of screw dislocations in bcc tungsten: From core structures and static properties to interaction with vacancies

    NASA Astrophysics Data System (ADS)

    Xu, Ke; Niu, Liang-Liang; Jin, Shuo; Shu, Xiaolin; Xie, Hongxian; Wang, Lifang; Lu, Guang-Hong

    2017-02-01

    Atomistic simulations have been used to investigate the core structures, static properties of isolated 1/2 <1 1 1> screw dislocations, and their interaction with vacancies in bcc tungsten (W) based on three empirical interatomic potentials. Differential displacement maps show that only one embedded atom method potential is able to reproduce the compact non-degenerate core as evidenced by ab initio calculations. The obtained strain energy and stress distribution from atomistic simulations are, in general, consistent with elasticity theory predictions. In particular, one component of the calculated shear stress, which is not present according to elasticity theory, is non-negligible in the core region of our dislocation model. The differences between the results calculated from three interatomic potentials are in details, such as the specific value and the symmetry, but the trend of spatial distributions of static properties in the long range are close to each other. By calculating the binding energies between the dislocations and vacancies, we demonstrate that the dislocations act as vacancy sinks, which may be important for the nucleation and growth of hydrogen bubbles in W under irradiation.

  20. Flexible Ab initio boundary conditions: simulating isolated dislocations in bcc Mo and Ta.

    PubMed

    Woodward, C; Rao, S I

    2002-05-27

    We report the first ab initio density-functional study of the strain field and Peierls stress of isolated <111> screw dislocations in bcc Mo and Ta. The local dislocation strain field is self-consistently coupled to the long-range elastic field using a flexible boundary condition method. This reduces the mesoscopic atomistic calculation to one involving only degrees of freedom near the dislocation core. The predicted equilibrium core for Mo is significantly different from previous atomistic results and the Peierls stress shows significant non-Schmid behavior as expected for the bcc metals.

  1. Characterization of Threading Dislocations in PVT-Grown AlN Substrates via x-Ray Topography and Ray Tracing Simulation

    NASA Astrophysics Data System (ADS)

    Zhou, Tianyi; Raghothamachar, Balaji; Wu, Fangzhen; Dalmau, Rafael; Moody, Baxter; Craft, Spalding; Schlesser, Raoul; Dudley, Michael; Sitar, Zlatko

    2014-04-01

    Threading dislocations in aluminum nitride boules grown by physical vapor transport method were systematically studied via synchrotron x-ray topography (white beam and monochromatic) in conjunction with ray tracing simulations. Two major types of threading dislocations were observed in the c-axis-grown boules: threading screw dislocations (TSDs) and threading edge dislocations (TEDs) with Burgers vectors along the [0001] and directions, respectively. TSDs were typically observed in the middle of the boule while TEDs were commonly observed to aggregate into arrays along the and directions in various parts of the boule on basal plane oriented wafers. By comparison with ray tracing simulations, the absolute Burgers vectors of both TSDs and TEDs in the arrays could be unambiguously determined. TEDs comprise over 90 % of all threading dislocations observed. The relationships between TED arrays and low angle grain boundaries and their possible formation mechanisms are discussed.

  2. Simulating discrete models of pattern formation by ion beam sputtering.

    PubMed

    Hartmann, Alexander K; Kree, Reiner; Yasseri, Taha

    2009-06-03

    A class of simple, (2+1)-dimensional, discrete models is reviewed, which allow us to study the evolution of surface patterns on solid substrates during ion beam sputtering (IBS). The models are based on the same assumptions about the erosion process as the existing continuum theories. Several distinct physical mechanisms of surface diffusion are added, which allow us to study the interplay of erosion-driven and diffusion-driven pattern formation. We present results from our own work on evolution scenarios of ripple patterns, especially for longer timescales, where nonlinear effects become important. Furthermore we review kinetic phase diagrams, both with and without sample rotation, which depict the systematic dependence of surface patterns on the shape of energy depositing collision cascades after ion impact. Finally, we discuss some results from more recent work on surface diffusion with Ehrlich-Schwoebel barriers as the driving force for pattern formation during IBS and on Monte Carlo simulations of IBS with codeposition of surfactant atoms.

  3. Supersonic Dislocation Bursts in Silicon

    DOE PAGES

    Hahn, E. N.; Zhao, S.; Bringa, E. M.; ...

    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

  4. Supersonic Dislocation Bursts in Silicon

    SciTech Connect

    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 evolution 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.

  5. The application of integral performance criteria to the analysis of discrete maneuvers in a driving simulator

    NASA Technical Reports Server (NTRS)

    Repa, B. S.; Zucker, R. S.; Wierwille, W. W.

    1977-01-01

    The influence of vehicle transient response characteristics on driver-vehicle performance in discrete maneuvers as measured by integral performance criteria was investigated. A group of eight ordinary drivers was presented with a series of eight vehicle transfer function configurations in a driving simulator. Performance in two discrete maneuvers was analyzed by means of integral performance criteria. Results are presented.

  6. Computer simulation of the motion of a straight dislocation line in concentrated solid solutions. II. [in fcc alloys

    NASA Technical Reports Server (NTRS)

    Kuo, C. T. K.; Arsenault, R. J.

    1977-01-01

    An investigation was undertaken to determine if the size and modulus interaction of a solute atom with a screw dislocation and the modulus interaction with an edge dislocation contributed to strengthening, in addition to the size interaction with an edge dislocation. The results indicate that the size interaction between solute atom and an edge dislocation accounts for most of the solid solution strengthening in f.c.c. alloys. The contribution to the yield stress from the modulus interaction with an edge dislocation is less than 15%. The interaction between a solute atom and a screw dislocation is much less than that between a solute atom and an edge dislocation.

  7. Creating Interoperable Meshing and Discretization Software: The Terascale Simulation Tools and Technology Center

    SciTech Connect

    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.

  8. Multi-scale simulation of the stability and diffusion of lithium in the presence of a 90° partial dislocation in silicon

    NASA Astrophysics Data System (ADS)

    Wang, Chao-Ying; Yang, Li-Jun; Zhao, Wei; Meng, Qing-Yuan; Wu, Guo-Xun; Wang, Bao-Lai; Li, Chen-Liang

    2014-12-01

    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.

  9. Slip Continuity in Explicit Crystal Plasticity Simulations Using Nonlocal Continuum and Semi-discrete Approaches

    DTIC Science & Technology

    2013-01-01

    C. F .; Canova, G. R .; Boulanger, L. Three-Dimensional Modeling of Indent-Induced Plastic Zone at a Mesoscale. Acta Mater. 1998, 46, 6183–6194...Dynamics. Modelling Simul. Mater. Sci. Eng. 2007, 15, 553–595. Arsenlis, A.; Parks, D. M.; Becker, R .; Bulatov, V. On the Evolution of Crystallographic...Dislocation Density in Homogeneously Deforming Crystals. J. Mech. Phys. Solids 2004, 52, 1213–1246. Asaro, R . J. Micromechanics of Crystals and

  10. On constructing optimistic simulation algorithms for the discrete event system specification

    SciTech Connect

    Nutaro, James J

    2008-01-01

    This article describes a Time Warp simulation algorithm for discrete event models that are described in terms of the Discrete Event System Specification (DEVS). The article shows how the total state transition and total output function of a DEVS atomic model can be transformed into an event processing procedure for a logical process. A specific Time Warp algorithm is constructed around this logical process, and it is shown that the algorithm correctly simulates a DEVS coupled model that consists entirely of interacting atomic models. The simulation algorithm is presented abstractly; it is intended to provide a basis for implementing efficient and scalable parallel algorithms that correctly simulate DEVS models.

  11. Dislocation climb models from atomistic scheme to dislocation dynamics

    NASA Astrophysics Data System (ADS)

    Niu, Xiaohua; Luo, Tao; Lu, Jianfeng; Xiang, Yang

    2017-02-01

    We develop a mesoscopic dislocation dynamics model for vacancy-assisted dislocation climb by upscalings from a stochastic model on the atomistic scale. Our models incorporate microscopic mechanisms of (i) bulk diffusion of vacancies, (ii) vacancy exchange dynamics between bulk and dislocation core, (iii) vacancy pipe diffusion along the dislocation core, and (iv) vacancy attachment-detachment kinetics at jogs leading to the motion of jogs. Our mesoscopic model consists of the vacancy bulk diffusion equation and a dislocation climb velocity formula. The effects of these microscopic mechanisms are incorporated by a Robin boundary condition near the dislocations for the bulk diffusion equation and a new contribution in the dislocation climb velocity due to vacancy pipe diffusion driven by the stress variation along the dislocation. Our climb formulation is able to quantitatively describe the translation of prismatic loops at low temperatures when the bulk diffusion is negligible. Using this new formulation, we derive analytical formulas for the climb velocity of a straight edge dislocation and a prismatic circular loop. Our dislocation climb formulation can be implemented in dislocation dynamics simulations to incorporate all the above four microscopic mechanisms of dislocation climb.

  12. Multiscale diffusion method for simulations of long-time defect evolution with application to dislocation climb

    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.

  13. Truncated Gaussian simulation of discrete-valued, ordinal coregionalized variables

    NASA Astrophysics Data System (ADS)

    Emery, Xavier; Cornejo, Javier

    2010-10-01

    This paper deals with the modeling and cosimulation of ordinal coregionalized variables, such as indicators, counts or continuous-valued variables discretized into a limited number of classes. The proposed model relies on truncations of a set of cross-correlated stationary Gaussian random fields. We provide guidelines and algorithms for inferring and validating the structural model (direct and cross variograms of the underlying Gaussian random fields) and constructing realizations conditioned to data. The algorithms are implemented in a set of computer programs and are illustrated with applications to datasets in pest management and mineral resources evaluation.

  14. Effect of interatomic potential on the behavior of dislocation-defect interaction simulation in α-Fe

    NASA Astrophysics Data System (ADS)

    Hafez Haghighat, S. M.; Fikar, J.; Schäublin, R.

    2008-12-01

    Molecular dynamics simulation is one of the most useful methods to model defect generation and subsequent change in mechanical properties in material that will suffer irradiation in the future fusion reactors. This work is aimed at showing the influence of the empirical interatomic potential for the Fe-Fe interaction on the simulated shearing of α-Fe containing one edge dislocation interacting with one nanometric void sitting on its glide plane. The recent potentials derived by Ackland et al. [G.J. Ackland, D.J. Bacon, A.F. Calder, T. Harry, Philosophical magazine a-physics of condensed matter structure defects and mechanical properties 75 (1997) 713], Mendelev et al. [M.I. Mendelev, S. Han, D.J. Srolovitz, G.J. Ackland, D.Y. Sun, M. Asta, Philos. Mag. 83 (2003) 3977] and Dudarev-Derlet [S.L. Dudarev, P.M. Derlet, J. Phys. Condens. Matter 17 (2005) 7097] are used to identify critical parameters. The stress-strain responses are obtained under imposed strain rate and at temperatures ranging from 10 to 700 K at constant volume. It appears that different potentials give different strengths and rates of decrease of obstacle strength with increasing temperature. Results are analyzed in terms of dislocation core structure and thermal expansion. Implications for the choice of the potential are given.

  15. Theory and simulation of discrete kinetic beta induced Alfvén eigenmode in tokamak plasmas

    NASA Astrophysics Data System (ADS)

    Wang, X.; Zonca, F.; Chen, L.

    2010-11-01

    It is shown, both analytically and by numerical simulations, that, in the presence of thermal ion kinetic effects, the beta induced Alfvén eigenmode (BAE)-shear Alfvén wave continuous spectrum can be discretized into radially trapped eigenstates known as kinetic BAE (KBAE). While thermal ion compressibility gives rise to finite BAE accumulation point frequency, the discretization occurs via the finite Larmor radius and finite orbit width effects. Simulations and analytical theories agree both qualitatively and quantitatively. Simulations also demonstrate that KBAE can be readily excited by the finite radial gradients of energetic particles.

  16. Acceleration of discrete stochastic biochemical simulation using GPGPU.

    PubMed

    Sumiyoshi, Kei; Hirata, Kazuki; Hiroi, Noriko; Funahashi, Akira

    2015-01-01

    For systems made up of a small number of molecules, such as a biochemical network in a single cell, a simulation requires a stochastic approach, instead of a deterministic approach. The stochastic simulation algorithm (SSA) simulates the stochastic behavior of a spatially homogeneous system. Since stochastic approaches produce different results each time they are used, multiple runs are required in order to obtain statistical results; this results in a large computational cost. We have implemented a parallel method for using SSA to simulate a stochastic model; the method uses a graphics processing unit (GPU), which enables multiple realizations at the same time, and thus reduces the computational time and cost. During the simulation, for the purpose of analysis, each time course is recorded at each time step. A straightforward implementation of this method on a GPU is about 16 times faster than a sequential simulation on a CPU with hybrid parallelization; each of the multiple simulations is run simultaneously, and the computational tasks within each simulation are parallelized. We also implemented an improvement to the memory access and reduced the memory footprint, in order to optimize the computations on the GPU. We also implemented an asynchronous data transfer scheme to accelerate the time course recording function. To analyze the acceleration of our implementation on various sizes of model, we performed SSA simulations on different model sizes and compared these computation times to those for sequential simulations with a CPU. When used with the improved time course recording function, our method was shown to accelerate the SSA simulation by a factor of up to 130.

  17. Representing Dynamic Social Networks in Discrete Event Social Simulation

    DTIC Science & Technology

    2010-12-01

    applied settings in the areas of marketing and behavior modification programs (exercise adoption, smoking cessation) ( Icek Ajzen 2006). The model has an...society. The action choice component of the conceptual model is based on the theory of planned behavior (TPB) (I. Ajzen 1991). The TPB states that an...information networks into military simulations. In Pro- ceedings of the 40th Conference on Winter Simulation. pp. 133–144. Ajzen , I. 1991. The theory of

  18. DISCRETE EVENT SIMULATION OF OPTICAL SWITCH MATRIX PERFORMANCE IN COMPUTER NETWORKS

    SciTech Connect

    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.

  19. Perfectly Matched Layers versus discrete transparent boundary conditions in quantum device simulations

    SciTech Connect

    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.

  20. Electro-Thermal Simulation Studies of SiC Junction Diodes Containing Screw Dislocations Under High Reverse-Bias Operation

    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

  1. Simple Movement and Detection in Discrete Event Simulation

    DTIC Science & Technology

    2005-12-01

    with a description of uniform linear motion in the following section. We will then con- sider the simplest kind of sensing, the “ cookie -cutter.” A... cookie -cutter sensor sees everything that is within its range R, and must be notified at the precise time a target enters it range. In a time-step...simulation, cookie -cutter detection is very easy. Simply compute the distance between the sensor and the target at each time step. If the target is

  2. Dislocation Multi-junctions and Strain Hardening

    SciTech Connect

    Bulatov, V; Hsiung, L; Tang, M; Arsenlis, A; Bartelt, M; Cai, W; Florando, J; Hiratani, M; Rhee, M; Hommes, G; Pierce, T; Diaz de la Rubia, T

    2006-06-20

    At the microscopic scale, the strength of a crystal derives from the motion, multiplication and interaction of distinctive line defects--dislocations. First theorized in 1934 to explain low magnitudes of crystal strength observed experimentally, the existence of dislocations was confirmed only two decades later. Much of the research in dislocation physics has since focused on dislocation interactions and their role in strain hardening: a common phenomenon in which continued deformation increases a crystal's strength. The existing theory relates strain hardening to pair-wise dislocation reactions in which two intersecting dislocations form junctions tying dislocations together. Here we report that interactions among three dislocations result in the formation of unusual elements of dislocation network topology, termed hereafter multi-junctions. The existence of multi-junctions is first predicted by Dislocation Dynamics (DD) and atomistic simulations and then confirmed by the transmission electron microscopy (TEM) experiments in single crystal molybdenum. In large-scale Dislocation Dynamics simulations, multi-junctions present very strong, nearly indestructible, obstacles to dislocation motion and furnish new sources for dislocation multiplication thereby playing an essential role in the evolution of dislocation microstructure and strength of deforming crystals. Simulation analyses conclude that multi-junctions are responsible for the strong orientation dependence of strain hardening in BCC crystals.

  3. Dislocation multi-junctions and strain hardening.

    PubMed

    Bulatov, Vasily V; Hsiung, Luke L; Tang, Meijie; Arsenlis, Athanasios; Bartelt, Maria C; Cai, Wei; Florando, Jeff N; Hiratani, Masato; Rhee, Moon; Hommes, Gregg; Pierce, Tim G; de la Rubia, Tomas Diaz

    2006-04-27

    At the microscopic scale, the strength of a crystal derives from the motion, multiplication and interaction of distinctive line defects called dislocations. First proposed theoretically in 1934 (refs 1-3) to explain low magnitudes of crystal strength observed experimentally, the existence of dislocations was confirmed two decades later. Much of the research in dislocation physics has since focused on dislocation interactions and their role in strain hardening, a common phenomenon in which continued deformation increases a crystal's strength. The existing theory relates strain hardening to pair-wise dislocation reactions in which two intersecting dislocations form junctions that tie the dislocations together. Here we report that interactions among three dislocations result in the formation of unusual elements of dislocation network topology, termed 'multi-junctions'. We first predict the existence of multi-junctions using dislocation dynamics and atomistic simulations and then confirm their existence by transmission electron microscopy experiments in single-crystal molybdenum. In large-scale dislocation dynamics simulations, multi-junctions present very strong, nearly indestructible, obstacles to dislocation motion and furnish new sources for dislocation multiplication, thereby playing an essential role in the evolution of dislocation microstructure and strength of deforming crystals. Simulation analyses conclude that multi-junctions are responsible for the strong orientation dependence of strain hardening in body-centred cubic crystals.

  4. Automated identification and indexing of dislocations in crystal interfaces

    DOE PAGES

    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

  5. Automated identification and indexing of dislocations in crystal interfaces

    SciTech Connect

    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.

  6. 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…

  7. 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.

  8. Development of discrete gas kinetic scheme for simulation of 3D viscous incompressible and compressible flows

    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.

  9. 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.

  10. Analysis and simulation of a stochastic, discrete-individual model of STD transmission with partnership concurrency.

    PubMed

    Chick, S E; Adams, A L; Koopman, J S

    2000-07-01

    Deterministic differential equation models indicate that partnership concurrency and non-homogeneous mixing patterns play an important role in the spread of sexually transmitted infections. Stochastic discrete-individual simulation studies arrive at similar conclusions, but from a very different modeling perspective. This paper presents a stochastic discrete-individual infection model that helps to unify these two approaches to infection modeling. The model allows for both partnership concurrency, as well as the infection, recovery, and reinfection of an individual from repeated contact with a partner, as occurs with many mucosal infections. The simplest form of the model is a network-valued Markov chain, where the network's nodes are individuals and arcs represent partnerships. Connections between the differential equation and discrete-individual approaches are constructed with large-population limits that approximate endemic levels and equilibrium probability distributions that describe partnership concurrency. A more general form of the discrete-individual model that allows for semi-Markovian dynamics and heterogeneous contact patterns is implemented in simulation software. Analytical and simulation results indicate that the basic reproduction number R(0) increases when reinfection is possible, and the epidemic rate of rise and endemic levels are not related by 1-1/R(0), when partnerships are not point-time processes.

  11. 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.

  12. On time discretizations for the simulation of the batch settling-compression process in one dimension.

    PubMed

    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.

  13. A discrete geometric approach for simulating the dynamics of thin viscous threads

    SciTech Connect

    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.

  14. Synchronous Parallel Emulation and Discrete Event Simulation System with Self-Contained Simulation Objects and Active Event Objects

    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.

  15. A statistical analysis of the elastic distortion and dislocation density fields in deformed crystals

    SciTech Connect

    Mohamed, Mamdouh S.; Larson, Bennett C.; Tischler, Jonathan Z.; El-Azab, Anter

    2015-05-18

    The statistical properties of the elastic distortion fields of dislocations in deforming crystals are investigated using the method of discrete dislocation dynamics to simulate dislocation structures and dislocation density evolution under tensile loading. Probability distribution functions (PDF) and pair correlation functions (PCF) of the simulated internal elastic strains and lattice rotations are generated for tensile strain levels up to 0.85%. The PDFs of simulated lattice rotation are compared with sub-micrometer resolution three-dimensional X-ray microscopy measurements of rotation magnitudes and deformation length scales in 1.0% and 2.3% compression strained Cu single crystals to explore the linkage between experiment and the theoretical analysis. The statistical properties of the deformation simulations are analyzed through determinations of the Nye and Kr ner dislocation density tensors. The significance of the magnitudes and the length scales of the elastic strain and the rotation parts of dislocation density tensors are demonstrated, and their relevance to understanding the fundamental aspects of deformation is discussed.

  16. A statistical analysis of the elastic distortion and dislocation density fields in deformed crystals

    DOE PAGES

    Mohamed, Mamdouh S.; Larson, Bennett C.; Tischler, Jonathan Z.; ...

    2015-05-18

    The statistical properties of the elastic distortion fields of dislocations in deforming crystals are investigated using the method of discrete dislocation dynamics to simulate dislocation structures and dislocation density evolution under tensile loading. Probability distribution functions (PDF) and pair correlation functions (PCF) of the simulated internal elastic strains and lattice rotations are generated for tensile strain levels up to 0.85%. The PDFs of simulated lattice rotation are compared with sub-micrometer resolution three-dimensional X-ray microscopy measurements of rotation magnitudes and deformation length scales in 1.0% and 2.3% compression strained Cu single crystals to explore the linkage between experiment and the theoreticalmore » analysis. The statistical properties of the deformation simulations are analyzed through determinations of the Nye and Kr ner dislocation density tensors. The significance of the magnitudes and the length scales of the elastic strain and the rotation parts of dislocation density tensors are demonstrated, and their relevance to understanding the fundamental aspects of deformation is discussed.« less

  17. A statistical analysis of the elastic distortion and dislocation density fields in deformed crystals

    NASA Astrophysics Data System (ADS)

    Mohamed, Mamdouh S.; Larson, Bennett C.; Tischler, Jonathan Z.; El-Azab, Anter

    2015-09-01

    The statistical properties of the elastic distortion fields of dislocations in deforming crystals are investigated using the method of discrete dislocation dynamics to simulate dislocation structures and dislocation density evolution under tensile loading. Probability distribution functions (PDF) and pair correlation functions (PCF) of the simulated internal elastic strains and lattice rotations are generated for tensile strain levels up to 0.85%. The PDFs of simulated lattice rotation are compared with sub-micrometer resolution three-dimensional X-ray microscopy measurements of rotation magnitudes and deformation length scales in 1.0% and 2.3% compression strained Cu single crystals to explore the linkage between experiment and the theoretical analysis. The statistical properties of the deformation simulations are analyzed through determinations of the Nye and Kröner dislocation density tensors. The significance of the magnitudes and the length scales of the elastic strain and the rotation parts of dislocation density tensors are demonstrated, and their relevance to understanding the fundamental aspects of deformation is discussed.

  18. The use of discrete-event simulation modeling to compare handwritten and electronic prescribing systems.

    PubMed

    Ghany, Ahmad; Vassanji, Karim; Kuziemsky, Craig; Keshavjee, Karim

    2013-01-01

    Electronic prescribing (e-prescribing) is expected to bring many benefits to Canadian healthcare, such as a reduction in errors and adverse drug reactions. As there currently is no functioning e-prescribing system in Canada that is completely electronic, we are unable to evaluate the performance of a live system. An alternative approach is to use simulation modeling for evaluation. We developed two discrete-event simulation models, one of the current handwritten prescribing system and one of a proposed e-prescribing system, to compare the performance of these two systems. We were able to compare the number of processes in each model, workflow efficiency, and the distribution of patients or prescriptions. Although we were able to compare these models to each other, using discrete-event simulation software was challenging. We were limited in the number of variables we could measure. We discovered non-linear processes and feedback loops in both models that could not be adequately represented using discrete-event simulation software. Finally, interactions between entities in both models could not be modeled using this type of software. We have come to the conclusion that a more appropriate approach to modeling both the handwritten and electronic prescribing systems would be to use a complex adaptive systems approach using agent-based modeling or systems-based modeling.

  19. Knee Dislocations

    PubMed Central

    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

  20. 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

  1. Using Discrete Event Simulation for Programming Model Exploration at Extreme-Scale: Macroscale Components for the Structural Simulation Toolkit (SST).

    SciTech Connect

    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.

  2. Parallel Discrete Molecular Dynamics Simulation With Speculation and In-Order Commitment.

    PubMed

    Khan, Md Ashfaquzzaman; Herbordt, Martin C

    2011-07-20

    Discrete molecular dynamics simulation (DMD) uses simplified and discretized models enabling simulations to advance by event rather than by timestep. DMD is an instance of discrete event simulation and so is difficult to scale: even in this multi-core era, all reported DMD codes are serial. In this paper we discuss the inherent difficulties of scaling DMD and present our method of parallelizing DMD through event-based decomposition. Our method is microarchitecture inspired: speculative processing of events exposes parallelism, while in-order commitment ensures correctness. We analyze the potential of this parallelization method for shared-memory multiprocessors. Achieving scalability required extensive experimentation with scheduling and synchronization methods to mitigate serialization. The speed-up achieved for a variety of system sizes and complexities is nearly 6× on an 8-core and over 9× on a 12-core processor. We present and verify analytical models that account for the achieved performance as a function of available concurrency and architectural limitations.

  3. Parallel discrete molecular dynamics simulation with speculation and in-order commitment

    NASA Astrophysics Data System (ADS)

    Khan, Md. Ashfaquzzaman; Herbordt, Martin C.

    2011-07-01

    Discrete molecular dynamics simulation (DMD) uses simplified and discretized models enabling simulations to advance by event rather than by timestep. DMD is an instance of discrete event simulation and so is difficult to scale: even in this multi-core era, all reported DMD codes are serial. In this paper we discuss the inherent difficulties of scaling DMD and present our method of parallelizing DMD through event-based decomposition. Our method is microarchitecture inspired: speculative processing of events exposes parallelism, while in-order commitment ensures correctness. We analyze the potential of this parallelization method for shared-memory multiprocessors. Achieving scalability required extensive experimentation with scheduling and synchronization methods to mitigate serialization. The speed-up achieved for a variety of system sizes and complexities is nearly 6× on an 8-core and over 9× on a 12-core processor. We present and verify analytical models that account for the achieved performance as a function of available concurrency and architectural limitations.

  4. GPU accelerated simulations of 3D deterministic particle transport using discrete ordinates method

    SciTech Connect

    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.

  5. Simple Elbow Dislocation.

    PubMed

    Armstrong, April

    2015-11-01

    Simple elbow dislocation refers to those elbow dislocations that do not involve an osseous injury. A complex elbow dislocation refers to an elbow that has dislocated with an osseous injury. Most simple elbow dislocations are treated nonoperatively. Understanding the importance of the soft tissue injury following a simple elbow dislocation is a key to being successful with treatment.

  6. Simulating dislocation loop internal dynamics and collective diffusion using stochastic differential equations

    SciTech Connect

    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.

  7. An extension of the OpenModelica compiler for using Modelica models in a discrete event simulation

    DOE PAGES

    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.

  8. Discrete event simulation of the Defense Waste Processing Facility (DWPF) analytical laboratory

    SciTech Connect

    Shanahan, K.L.

    1992-02-01

    A discrete event simulation of the Savannah River Site (SRS) Defense Waste Processing Facility (DWPF) analytical laboratory has been constructed in the GPSS language. It was used to estimate laboratory analysis times at process analytical hold points and to study the effect of sample number on those times. Typical results are presented for three different simultaneous representing increasing levels of complexity, and for different sampling schemes. Example equipment utilization time plots are also included. SRS DWPF laboratory management and chemists found the simulations very useful for resource and schedule planning.

  9. 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.

  10. The discrete multi-hybrid system for the simulation of solid-liquid flows.

    PubMed

    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.

  11. Simulation of Feynman-alpha measurements from SILENE reactor using a discrete ordinates code

    SciTech Connect

    Humbert, P.; Mechitoua, B.; Verrey, B.

    2006-07-01

    In this paper we present the simulation of Feynman-{alpha} measurements from SILENE reactor using the discrete ordinates code PANDA. A 2-D cylindrical model of SILENE reactor is designed for computer simulations. Two methods are implemented for variance to mean calculation. In the first method we used the Feynman point reactor formula where the parameters (Diven factor, reactivity, detector efficiency and alpha eigenvalue) are obtained by 2-D PANDA calculations. In the second method the time dependent adjoint equations for the first two moments are solved. The calculated results are compared to the measurements. Both methods are in excellent agreement with the experimental data. (authors)

  12. Incorporating discrete event simulation into quality improvement efforts in health care systems.

    PubMed

    Rutberg, Matthew Harris; Wenczel, Sharon; Devaney, John; Goldlust, Eric Jonathan; Day, Theodore Eugene

    2015-01-01

    Quality improvement (QI) efforts are an indispensable aspect of health care delivery, particularly in an environment of increasing financial and regulatory pressures. The ability to test predictions of proposed changes to flow, policy, staffing, and other process-level changes using discrete event simulation (DES) has shown significant promise and is well reported in the literature. This article describes how to incorporate DES into QI departments and programs in order to support QI efforts, develop high-fidelity simulation models, conduct experiments, make recommendations, and support adoption of results. The authors describe how DES-enabled QI teams can partner with clinical services and administration to plan, conduct, and sustain QI investigations.

  13. Estimation of Dynamic Discrete Choice Models by Maximum Likelihood and the Simulated Method of Moments

    PubMed Central

    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

  14. A practical discrete-adjoint method for high-fidelity compressible turbulence simulations

    SciTech Connect

    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

  15. 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

  16. 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.

  17. Discrete event simulation as a tool in optimization of a professional complex adaptive system.

    PubMed

    Nielsen, Anders Lassen; Hilwig, Helmer; Kissoon, Niranjan; Teelucksingh, Surujpal

    2008-01-01

    Similar urgent needs for improvement of health care systems exist in the developed and developing world. The culture and the organization of an emergency department in developing countries can best be described as a professional complex adaptive system, where each agent (employee) are ignorant of the behavior of the system as a whole; no one understands the entire system. Each agent's action is based on the state of the system at the moment (i.e. lack of medicine, unavailable laboratory investigation, lack of beds and lack of staff in certain functions). An important question is how one can improve the emergency service within the given constraints. The use of simulation signals is one new approach in studying issues amenable to improvement. Discrete event simulation was used to simulate part of the patient flow in an emergency department. A simple model was built using a prototyping approach. The simulation showed that a minor rotation among the nurses could reduce the mean number of visitors that had to be refereed to alternative flows within the hospital from 87 to 37 on a daily basis with a mean utilization of the staff between 95.8% (the nurses) and 87.4% (the doctors). We conclude that even faced with resource constraints and lack of accessible data discrete event simulation is a tool that can be used successfully to study the consequences of changes in very complex and self organizing professional complex adaptive systems.

  18. 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

  19. 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.

  20. 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.

  1. Simulation of Grazing-Incidence Synchrotron White Beam X-ray Topographic Images of Micropipes in 4H-SiC and Determination of Their Dislocation Senses

    SciTech Connect

    Chen,Y.; Dudley, M.; Sanchez, E.; Macmillan, M.

    2008-01-01

    Detailed comparison has been drawn between synchrotron white beam X-ray topographic images of micropipes in 4H-SiC, recorded using pyramidal plane reflections in grazing-incidence geometry, and images simulated using the ray-tracing method. The simulations were carried out with and without the influence of surface relaxation effects. The images simulated in the absence of surface relaxation effects appear as white elliptical shaped features, canted to one side or other of the g-vector (depending on the dislocation sense), surrounded by a dark contrast perimeter which thickens at both ends of the major axis and which exhibits two fold symmetry axes parallel to the major and minor axes. On the other hand, on the images simulated taking into account the effects of surface relaxation, the features are again canted to one side or other of the g-vector (depending on the dislocation sense) but do not exhibit the same symmetry in that one of the sides of the oval shape is flattened (along the major axis) and the distribution of intensity around the perimeter no longer possesses the two fold symmetry axes parallel to the major and minor axes. While the details of the distribution of the dark perimeter contrast observed on the recorded images are not so easy to correlate with the simulated distributions, the sense of cant of the roughly elliptical white features on the observed images can be easily correlated with the simulations. Since the sense of cant has the same behavior as a function of dislocation sense for simulations carried out with and without surface relaxation, this provides a high level of confidence that the sense of cant of these features can be readily used to determine the senses of the micropipes.

  2. 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.

  3. 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.

  4. DeMO: An Ontology for Discrete-event Modeling and Simulation.

    PubMed

    Silver, Gregory A; Miller, John A; Hybinette, Maria; Baramidze, Gregory; York, William S

    2011-09-01

    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.

  5. Discrete fracture simulations of the hydrogeology at Koongarra, Northern Territory, Australia

    SciTech Connect

    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.

  6. 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

  7. Variance-reduced simulation of lattice discrete-time Markov chains with applications in reaction networks

    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.

  8. 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.

  9. Tutorial in medical decision modeling incorporating waiting lines and queues using discrete event simulation.

    PubMed

    Jahn, Beate; Theurl, Engelbert; Siebert, Uwe; Pfeiffer, Karl-Peter

    2010-01-01

    In most decision-analytic models in health care, it is assumed that there is treatment without delay and availability of all required resources. Therefore, waiting times caused by limited resources and their impact on treatment effects and costs often remain unconsidered. Queuing theory enables mathematical analysis and the derivation of several performance measures of queuing systems. Nevertheless, an analytical approach with closed formulas is not always possible. Therefore, simulation techniques are used to evaluate systems that include queuing or waiting, for example, discrete event simulation. To include queuing in decision-analytic models requires a basic knowledge of queuing theory and of the underlying interrelationships. This tutorial introduces queuing theory. Analysts and decision-makers get an understanding of queue characteristics, modeling features, and its strength. Conceptual issues are covered, but the emphasis is on practical issues like modeling the arrival of patients. The treatment of coronary artery disease with percutaneous coronary intervention including stent placement serves as an illustrative queuing example. Discrete event simulation is applied to explicitly model resource capacities, to incorporate waiting lines and queues in the decision-analytic modeling example.

  10. Three Dimensional Flow, Transport and Geomechanical Simulations in Discrete Fracture Network Under Condition of Uncertainty

    NASA Astrophysics Data System (ADS)

    Ryerson, F. J.; Ezzedine, S. M.; Glascoe, L. G.; Antoun, T. H.

    2011-12-01

    Fractures and fracture networks are the principle pathways for migration of water, heat and mass in enhanced geothermal systems, oil and gas reservoirs, CO2 leakage from saline aquifers, and radioactive and toxic industrial wastes from underground storage repositories. A major issue to overcome when characterizing a fractured reservoir is that of data limitation due to accessibility and affordability. Moreover, the ability to map discontinuities in the rock with available geological and geophysical tools tends to decrease particularly as the scale of the discontinuity goes down. Data collected are often reduced to probability distribution functions for predictive modeling and simulation in a stochastic framework such as stochastic discrete fracture network. Stochastic discrete fracture network models enable probabilistic assessment of flow, transport and geomechanical phenomena that are not adequately captured using continuum models. Despite the fundamental uncertainties inherited within the probabilistic reduction of the sparse data collected, very little work has been conducted on quantifying uncertainty on the reduced probabilistic distribution functions. In the current study, we investigate the impact of parameter uncertainties of the distribution functions that characterize discrete fracture networks on the flow, heat and mass transport and geomechanics. Numerical results of first, second and third moments, normalized to a base case scenario, are presented and compared to theoretical results extended from percolation theory. (Prepared by LLNL under Contract DE-AC52-07NA27344)

  11. 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.

  12. Using Discrete Event Simulation to predict KPI's at a Projected Emergency Room.

    PubMed

    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.

  13. Simulation of Powder Layer Deposition in Additive Manufacturing Processes Using the Discrete Element Method

    SciTech Connect

    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.

  14. Evaluation of reflection and refraction in simulations of ultraviolet disinfection using the discrete ordinates radiation model.

    PubMed

    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.

  15. 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.

  16. A discrete element and ray framework for rapid simulation of acoustical dispersion of microscale particulate agglomerations

    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.

  17. 2.5D discrete-dual-porosity model for simulating geoelectrical experiments in fractured rock

    NASA Astrophysics Data System (ADS)

    Caballero Sanz, Victor; Roubinet, Delphine; Demirel, Serdar; Irving, James

    2017-02-01

    Previous work has demonstrated that geoelectrical measurements, acquired either along the Earth's surface or in boreholes, can be sensitive to the presence of fractures. However, a lack of numerical approaches that are well suited to modeling electric current flow in fractured media prevents us from systematically exploring the links between geoelectrical measurements and fractured rock properties. To address this issue, we present a highly computationally efficient methodology for the numerical simulation of geoelectrical data in 2.5 dimensions in complex fractured domains. Our approach is based upon a discrete-dual-porosity formulation, whereby the fractures and rock matrix are treated separately and coupled through the exchange of electric current between them. We first validate our methodology against standard analytical and finite-element solutions. Subsequent use of the approach to simulate geoelectrical data for a variety of different fracture configurations demonstrates the sensitivity of these data to important parameters such as the fracture density, depth, and orientation.

  18. CONFIG - Adapting qualitative modeling and discrete event simulation for design of fault management systems

    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.

  19. Improving Energy Efficiency for the Vehicle Assembly Industry: A Discrete Event Simulation Approach

    NASA Astrophysics Data System (ADS)

    Oumer, Abduaziz; Mekbib Atnaw, Samson; Kie Cheng, Jack; Singh, Lakveer

    2016-11-01

    This paper presented a Discrete Event Simulation (DES) model for investigating and improving energy efficiency in vehicle assembly line. The car manufacturing industry is one of the highest energy consuming industries. Using Rockwell Arena DES package; a detailed model was constructed for an actual vehicle assembly plant. The sources of energy considered in this research are electricity and fuel; which are the two main types of energy sources used in a typical vehicle assembly plant. The model depicts the performance measurement for process- specific energy measures of painting, welding, and assembling processes. Sound energy efficiency model within this industry has two-fold advantage: reducing CO2 emission and cost reduction associated with fuel and electricity consumption. The paper starts with an overview of challenges in energy consumption within the facilities of automotive assembly line and highlights the parameters for energy efficiency. The results of the simulation model indicated improvements for energy saving objectives and reduced costs.

  20. A conceptual modeling framework for discrete event simulation using hierarchical control structures

    PubMed Central

    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

  1. A conceptual modeling framework for discrete event simulation using hierarchical control structures.

    PubMed

    Furian, N; O'Sullivan, M; Walker, C; Vössner, S; Neubacher, D

    2015-08-01

    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.

  2. 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.

  3. Influence of loading control on strain bursts and dislocation avalanches at the nanometer and micrometer scale

    NASA Astrophysics Data System (ADS)

    Cui, Yinan; Po, Giacomo; Ghoniem, Nasr

    2017-02-01

    Through three-dimensional discrete dislocation dynamics simulations, we show that by tuning the mode of external loading, the collective dynamics of dislocations undergo a transition from driven avalanches under stress control to quasiperiodic oscillations under strain control. We directly correlate measured intermittent plastic events with internal dislocation activities and collective dynamics. Under different loading modes, the roles of the weakest dislocation source and the defect population trend are significantly different. This finding raises new possibilities of controlling correlated dislocation activities and obtaining a low defect density in nanostructured devices by tuning external constraints. In addition, the effect of machine stiffness comes to light. The statistical analysis of the burst magnitude is revisited and carefully discussed. Self-organized criticality and scale-free statistics of strain bursts are obeyed under stress control. However, this behavior is shown to break down under strain control. Rapid stress drops under pure strain control force truncation of dislocation avalanches, leading to a dynamical transition to quasiperiodic oscillations.

  4. Numerical Simulation of Dry Granular Flow Impacting a Rigid Wall Using the Discrete Element Method.

    PubMed

    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.

  5. 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.

  6. Numerical Simulation of Dry Granular Flow Impacting a Rigid Wall Using the Discrete Element Method

    PubMed Central

    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

  7. PetriScape - A plugin for discrete Petri net simulations in Cytoscape.

    PubMed

    Almeida, Diogo; Azevedo, Vasco; Silva, Artur; Baumbach, Jan

    2016-06-04

    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.

  8. 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.

  9. The multinomial simulation algorithm for discrete stochastic simulation of reaction-diffusion systems

    NASA Astrophysics Data System (ADS)

    Lampoudi, Sotiria; Gillespie, Dan T.; Petzold, Linda R.

    2009-03-01

    The Inhomogeneous Stochastic Simulation Algorithm (ISSA) is a variant of the stochastic simulation algorithm in which the spatially inhomogeneous volume of the system is divided into homogeneous subvolumes, and the chemical reactions in those subvolumes are augmented by diffusive transfers of molecules between adjacent subvolumes. The ISSA can be prohibitively slow when the system is such that diffusive transfers occur much more frequently than chemical reactions. In this paper we present the Multinomial Simulation Algorithm (MSA), which is designed to, on the one hand, outperform the ISSA when diffusive transfer events outnumber reaction events, and on the other, to handle small reactant populations with greater accuracy than deterministic-stochastic hybrid algorithms. The MSA treats reactions in the usual ISSA fashion, but uses appropriately conditioned binomial random variables for representing the net numbers of molecules diffusing from any given subvolume to a neighbor within a prescribed distance. Simulation results illustrate the benefits of the algorithm.

  10. A Study on Discrete Event Simulation (DES) in a High-Level Architecture (HLA) Networked Simulation

    DTIC Science & Technology

    2010-12-01

    MONITORING AGENCY NAME(S) AND ADDRESS(ES) Singapore Technologies Electronics (Training & Simulation System) Pte Ltd 24 Ang Mo Kio St 65 Singapore...Thesis Co-Advisor Mathias Kölsch Chairman, MOVES Academic Committee Peter J. Denning Chairman, Department of Computer Science iv...and Simulation and broaden his academic spectrum. xiv THIS PAGE INTENTIONALLY LEFT BLANK 1 I. INTRODUCTION A. OVERVIEW Since the evolution of

  11. A single theory for some quasi-static, supersonic, atomic, and tectonic scale applications of dislocations

    NASA Astrophysics Data System (ADS)

    Zhang, Xiaohan; Acharya, Amit; Walkington, Noel J.; Bielak, Jacobo

    2015-11-01

    We describe a model based on continuum mechanics that reduces the study of a significant class of problems of discrete dislocation dynamics to questions of the modern theory of continuum plasticity. As applications, we explore the questions of the existence of a Peierls stress in a continuum theory, dislocation annihilation, dislocation dissociation, finite-speed-of-propagation effects of elastic waves vis-a-vis dynamic dislocation fields, supersonic dislocation motion, and short-slip duration in rupture dynamics.

  12. The effects of indoor environmental exposures on pediatric asthma: a discrete event simulation model

    PubMed Central

    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

  13. Estimating Equivalent Continuum Scales in Fractured Aquifer Watersheds Using Discrete Feature Network Simulation

    NASA Astrophysics Data System (ADS)

    Wellman, T. P.; Poeter, E. P.

    2003-12-01

    Fractured aquifers serve as primary water resources throughout the western United States. In light of diminishing water supply, management practices must be improved to promote resource sustainability. Ground-water flow models are often the preferred management tool, but can be computationally expensive and difficult to implement in large-scale fractured environments. Discrete feature network (DFN) simulation is a robust approach for modeling fluid movement in fractured architecture, but numerically expensive for large-scale models. By using an equivalent continuum model (ECM) numerical expense may be substantially reduced. An intrinsic assumption of the ECM approach is that the geologic media is represented accurately as a continuum, requiring that grid scale discretization correspond to representative elementary scale (RES) at each location within a fractured aquifer. Heterogeneity and compartmentalization likely cause regions with large differences in fracture permeability and connectivity, resulting in spatially variable RES. Thus, while regional flow may be honored using essentially any grid pattern, failure to properly represent spatially variable RES could lead to erroneous predictions of local flow and transport, especially in highly heterogeneous zones. The purpose of our study is to determine whether head predictions from DFN flow simulations can delineate spatially variable RES in fractured aquifers. Provided there is a correlation of simulated hydraulic head to continuum scale, we hypothesize that RES can be identified using spatially disperse water level observations within a fractured aquifer watershed. Preliminary results suggest there is potential for using hydraulic head data to determine the RES. Ongoing research is necessary to confirm these preliminary results and our hypothesis.

  14. 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

  15. Towards High Performance Discrete-Event Simulations of Smart Electric Grids

    SciTech Connect

    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.

  16. Dynamical Analysis and Circuit Simulation of a New Fractional-Order Hyperchaotic System and Its Discretization

    NASA Astrophysics Data System (ADS)

    El-Sayed, A. M. A.; Elsonbaty, A.; Elsadany, A. A.; Matouk, A. E.

    2016-12-01

    This paper presents an analytical framework to investigate the dynamical behavior of a new fractional-order hyperchaotic circuit system. A sufficient condition for existence, uniqueness and continuous dependence on initial conditions of the solution of the proposed system is derived. The local stability of all the system’s equilibrium points are discussed using fractional Routh-Hurwitz test. Then the analytical conditions for the existence of a pitchfork bifurcation in this system with fractional-order parameter less than 1/3 are provided. Conditions for the existence of Hopf bifurcation in this system are also investigated. The dynamics of discretized form of our fractional-order hyperchaotic system are explored. Chaos control is also achieved in discretized system using delay feedback control technique. The numerical simulation are presented to confirm our theoretical analysis via phase portraits, bifurcation diagrams and Lyapunov exponents. A text encryption algorithm is presented based on the proposed fractional-order system. The results show that the new system exhibits a rich variety of dynamical behaviors such as limit cycles, chaos and transient phenomena where fractional-order derivative represents a key parameter in determining system qualitative behavior.

  17. GPU accelerated Discrete Element Method (DEM) molecular dynamics for conservative, faceted particle simulations

    NASA Astrophysics Data System (ADS)

    Spellings, Matthew; Marson, Ryan L.; Anderson, Joshua A.; Glotzer, Sharon C.

    2017-04-01

    Faceted shapes, such as polyhedra, are commonly found in systems of nanoscale, colloidal, and granular particles. Many interesting physical phenomena, like crystal nucleation and growth, vacancy motion, and glassy dynamics are challenging to model in these systems because they require detailed dynamical information at the individual particle level. Within the granular materials community the Discrete Element Method has been used extensively to model systems of anisotropic particles under gravity, with friction. We provide an implementation of this method intended for simulation of hard, faceted nanoparticles, with a conservative Weeks-Chandler-Andersen (WCA) interparticle potential, coupled to a thermodynamic ensemble. This method is a natural extension of classical molecular dynamics and enables rigorous thermodynamic calculations for faceted particles.

  18. The impact of inpatient boarding on ED efficiency: a discrete-event simulation study.

    PubMed

    Bair, Aaron E; Song, Wheyming T; Chen, Yi-Chun; Morris, Beth A

    2010-10-01

    In this study, a discrete-event simulation approach was used to model Emergency Department's (ED) patient flow to investigate the effect of inpatient boarding on the ED efficiency in terms of the National Emergency Department Crowding Scale (NEDOCS) score and the rate of patients who leave without being seen (LWBS). The decision variable in this model was the boarder-released-ratio defined as the ratio of admitted patients whose boarding time is zero to all admitted patients. Our analysis shows that the Overcrowded(+) (a NEDOCS score over 100) ratio decreased from 88.4% to 50.4%, and the rate of LWBS patients decreased from 10.8% to 8.4% when the boarder-released-ratio changed from 0% to 100%. These results show that inpatient boarding significantly impacts both the NEDOCS score and the rate of LWBS patient and this analysis provides a quantification of the impact of boarding on emergency department patient crowding.

  19. 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.

  20. 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.

  1. Discrete Kalman filtering equations of second-order form for control-structure interaction simulations

    NASA Technical Reports Server (NTRS)

    Park, K. C.; Alvin, K. F.; Belvin, W. Keith

    1991-01-01

    A second-order form of discrete Kalman filtering equations is proposed as a candidate state estimator for efficient simulations of control-structure interactions in coupled physical coordinate configurations as opposed to decoupled modal coordinates. The resulting matrix equation of the present state estimator consists of the same symmetric, sparse N x N coupled matrices of the governing structural dynamics equations as opposed to unsymmetric 2N x 2N state space-based estimators. Thus, in addition to substantial computational efficiency improvement, the present estimator can be applied to control-structure design optimization for which the physical coordinates associated with the mass, damping and stiffness matrices of the structure are needed instead of modal coordinates.

  2. Lattice-free models of cell invasion: discrete simulations and travelling waves.

    PubMed

    Plank, Michael J; Simpson, Matthew J

    2013-11-01

    Invasion waves of cells play an important role in development, disease, and repair. Standard discrete models of such processes typically involve simulating cell motility, cell proliferation, and cell-to-cell crowding effects in a lattice-based framework. The continuum-limit description is often given by a reaction-diffusion equation that is related to the Fisher-Kolmogorov equation. One of the limitations of a standard lattice-based approach is that real cells move and proliferate in continuous space and are not restricted to a predefined lattice structure. We present a lattice-free model of cell motility and proliferation, with cell-to-cell crowding effects, and we use the model to replicate invasion wave-type behaviour. The continuum-limit description of the discrete model is a reaction-diffusion equation with a proliferation term that is different from lattice-based models. Comparing lattice-based and lattice-free simulations indicates that both models lead to invasion fronts that are similar at the leading edge, where the cell density is low. Conversely, the two models make different predictions in the high-density region of the domain, well behind the leading edge. We analyse the continuum-limit description of the lattice-based and lattice-free models to show that both give rise to invasion wave type solutions that move with the same speed but have very different shapes. We explore the significance of these differences by calibrating the parameters in the standard Fisher-Kolmogorov equation using data from the lattice-free model. We conclude that estimating parameters using this kind of standard procedure can produce misleading results.

  3. Markov-chain model of classified atomistic transition states for discrete kinetic Monte Carlo simulations

    NASA Astrophysics Data System (ADS)

    Numazawa, Satoshi; Smith, Roger

    2011-10-01

    Classical harmonic transition state theory is considered and applied in discrete lattice cells with hierarchical transition levels. The scheme is then used to determine transitions that can be applied in a lattice-based kinetic Monte Carlo (KMC) atomistic simulation model. The model results in an effective reduction of KMC simulation steps by utilizing a classification scheme of transition levels for thermally activated atomistic diffusion processes. Thermally activated atomistic movements are considered as local transition events constrained in potential energy wells over certain local time periods. These processes are represented by Markov chains of multidimensional Boolean valued functions in three-dimensional lattice space. The events inhibited by the barriers under a certain level are regarded as thermal fluctuations of the canonical ensemble and accepted freely. Consequently, the fluctuating system evolution process is implemented as a Markov chain of equivalence class objects. It is shown that the process can be characterized by the acceptance of metastable local transitions. The method is applied to a problem of Au and Ag cluster growth on a rippled surface. The simulation predicts the existence of a morphology-dependent transition time limit from a local metastable to stable state for subsequent cluster growth by accretion. Excellent agreement with observed experimental results is obtained.

  4. Monte Carlo simulation of breast tumor imaging properties with compact, discrete gamma cameras

    SciTech Connect

    Gruber, G.J.; Moses, W.W.; Derenzo, S.E.

    1999-12-01

    The authors describe Monte Carlo simulation results for breast tumor imaging using a compact, discrete gamma camera. The simulations were designed to analyze and optimize camera design, particularly collimator configuration and detector pixel size. Simulated planar images of 5--15 mm diameter tumors in a phantom patient (including a breast, torso, and heart) were generated for imaging distances of 5--55 mm, pixel sizes of 2 x 2--4 x 4 mm{sup 2}, and hexagonal and square hole collimators with sensitivities from 4,000 to 16,000 counts/mCi/sec. Other factors considered included T/B (tumor-to-background tissue uptake ratio) and detector energy resolution. Image properties were quantified by computing the observed tumor fwhm (full-width at half-maximum) and S/N (sum of detected tumor events divided by the statistical noise). Results suggest that hexagonal and square hole collimators perform comparably, that higher sensitivity collimators provide higher tumor S/N with little increase in the observed tumor fwhm, that smaller pixels only slightly improve tumor fwhm and S/N, and that improved detector energy resolution has little impact on either the observed tumor fwhm or the observed tumor S/N.

  5. Markov-chain model of classified atomistic transition states for discrete kinetic Monte Carlo simulations.

    PubMed

    Numazawa, Satoshi; Smith, Roger

    2011-10-01

    Classical harmonic transition state theory is considered and applied in discrete lattice cells with hierarchical transition levels. The scheme is then used to determine transitions that can be applied in a lattice-based kinetic Monte Carlo (KMC) atomistic simulation model. The model results in an effective reduction of KMC simulation steps by utilizing a classification scheme of transition levels for thermally activated atomistic diffusion processes. Thermally activated atomistic movements are considered as local transition events constrained in potential energy wells over certain local time periods. These processes are represented by Markov chains of multidimensional Boolean valued functions in three-dimensional lattice space. The events inhibited by the barriers under a certain level are regarded as thermal fluctuations of the canonical ensemble and accepted freely. Consequently, the fluctuating system evolution process is implemented as a Markov chain of equivalence class objects. It is shown that the process can be characterized by the acceptance of metastable local transitions. The method is applied to a problem of Au and Ag cluster growth on a rippled surface. The simulation predicts the existence of a morphology-dependent transition time limit from a local metastable to stable state for subsequent cluster growth by accretion. Excellent agreement with observed experimental results is obtained.

  6. Bernstein copula approach to model direction-length dependency for 2D discrete fracture network simulation

    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.

  7. Using discrete-event simulation in strategic capacity planning for an outpatient physical therapy service.

    PubMed

    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.

  8. Glide dislocation nucleation from dislocation nodes at semi-coherent {111} Cu–Ni interfaces

    SciTech Connect

    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.

  9. Glide dislocation nucleation from dislocation nodes at semi-coherent {111} Cu–Ni interfaces

    DOE PAGES

    Shao, Shuai; Wang, Jian; Beyerlein, Irene J.; ...

    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

  10. An estimate of the irradiation creep rate in α-Fe based on computer simulation of vacancy pipe diffusion along <100> ?010? dislocations

    NASA Astrophysics Data System (ADS)

    Borodin, V. A.; Kevorkyan, Yu. R.; Kolomytkin, V. V.; Ryazanov, A. I.

    1992-04-01

    The effect of external loading on vacancy pipe diffusion along a dislocation line is studied. It is shown that the external load leads to orientational dependence of dislocation sink strengths due to polarization of vacancies in the dislocation core. Computer calculations of the dipole tensor for vacancy diffusion in the core of a [100](010) dislocation in α-Fe are performed to obtain an estimate of the irradiation creep compliance value.

  11. Multiscale Theory of Dislocation Climb.

    PubMed

    Geslin, Pierre-Antoine; Appolaire, Benoît; Finel, Alphonse

    2015-12-31

    Dislocation climb is a ubiquitous mechanism playing a major role in the plastic deformation of crystals at high temperature. We propose a multiscale approach to model quantitatively this mechanism at mesoscopic length and time scales. First, we analyze climb at a nanoscopic scale and derive an analytical expression of the climb rate of a jogged dislocation. Next, we deduce from this expression the activation energy of the process, bringing valuable insights to experimental studies. Finally, we show how to rigorously upscale the climb rate to a mesoscopic phase-field model of dislocation climb. This upscaling procedure opens the way to large scale simulations where climb processes are quantitatively reproduced even though the mesoscopic length scale of the simulation is orders of magnitude larger than the atomic one.

  12. Collective Dislocation Dynamics and Avalanches during Fatigue of Aluminum

    NASA Astrophysics Data System (ADS)

    Rhouma, W. Ben; Deschanel, S.; Weiss, J.

    2011-09-01

    We present a study of collective dislocation dynamics and plasticity during fatigue of pure Aluminum from the analysis of continuous and discrete acoustic emission (AE). The three stages of macroscopic fatigue behavior (strain-hardening, shakedown, and strain softening) are clearly differentiated in terms of AE. During the first loading cycles, collective dislocation dynamics consists in dislocation avalanches of various sizes and clustered in time. Once a microstructure of dislocation cells and walls is formed, the spreading of such avalanches is restrained, and the discrete AE strongly decreases. Instead, a symmetrical (tension-compression) continuous AE, maximal at plastic yield, is observed, likely associated to a superposition of numerous, small and uncorrelated motions such as dislocation loops initiation from cell walls. However, some discrete AE activity remains during shakedown, a possible signature of sudden rearrangements of the microstructure occurring at scales larger than its wavelength. Finally, the onset of strain softening is associated to a strong increase of discrete AE, in relation with microcracking. Our results suggest that collective dislocation instabilities and the emergence of a dislocation microstructure are interrelated, and challenge future numerical modeling developments of dislocation assemblies.

  13. 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.

  14. A Two-Level, Discrete Particle Approach for Large-Scale Simulation of Colloidal Aggregates

    NASA Astrophysics Data System (ADS)

    Dzwinel, Witold; Yuen, David A.

    Most numerical techniques employed for aggregation simulation are based on equilibrium growth assumption and Smoluchowski theory. We present a new two-level discrete particle model, which can be employed in simulating large colloidal clusters in highly nonequilibrium physical conditions. We consider the system of colloidal particles (CP) interacting via conservative CP-CP repulsive-attractive two-body forces, which is initially mixed in a dissipative solvent. In order to obtain a high-resolution picture of colloidal dynamics, we employ around 20 million particles consisting of two kinds of particles. For bridging the spatio-temporal scales between nanoscale colloidal and the solvent particles (SP), the solvent is modeled by dissipative particle dynamics (DPD) fluid. We focus on the systems size for which the CP-SP interactions can also be described by the DPD forces. Unlike previous numerical techniques, the two-level particle model can display much more realistic physics, thus allowing for the simulation of aggregation for various types of colloids and solvent liquids in a broad range of conditions. We show that not only large and static clusters but also the initial stages of aggregation evolution can be better scrutinized. The large-scale simulation results obtained in two-dimensions show that the mean cluster size grows with time t according to the power law tκ. Because of the time-dependence of growth mechanism, the value of κ necessarily must change. We have first κ=1 with a value of 1 achieved asymptotically with time. We can also discern intermediate-scale structures. We emphasize that the method developed here can be easily extended to algorithms dealing with multi-level hierarchy and multiphase fluid dynamics.

  15. 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

  16. Discrete Event Simulation Models for CT Examination Queuing in West China Hospital

    PubMed Central

    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

  17. 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.

  18. A discrete element based simulation framework to investigate particulate spray deposition processes

    SciTech Connect

    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.

  19. Discrete-vortex simulation of pulsating flow on a turbulent leading-edge separation bubble

    NASA Technical Reports Server (NTRS)

    Sung, Hyung Jin; Rhim, Jae Wook; Kiya, Masaru

    1992-01-01

    Studies are made of the turbulent separation bubble in a two-dimensional semi-infinite blunt plate aligned to a uniform free stream with a pulsating component. The discrete-vortex method is applied to simulate this flow situation because this approach is effective for representing the unsteady motions of the turbulent shear layer and the effect of viscosity near the solid surface. The numerical simulation provides reasonable predictions when compared with the experimental results. A particular frequency with a minimum reattachment is related to the drag reduction. The most effective frequency is dependent on the amplified shedding frequency. The turbulent flow structure is scrutinized. This includes the time-mean and fluctuations of the velocity and the surface pressure, together with correlations between the fluctuating components. A comparison between the pulsating flow and the non-pulsating flow at the particular frequency of the minimum reattachment length of the separation bubble suggests that the large-scale vortical structure is associated with the shedding frequency and the flow instabilities.

  20. StratBAM: A Discrete-Event Simulation Model to Support Strategic Hospital Bed Capacity Decisions.

    PubMed

    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.

  1. Discrete molecular dynamics: an efficient and versatile simulation method for fine protein characterization.

    PubMed

    Shirvanyants, David; Ding, Feng; Tsao, Douglas; Ramachandran, Srinivas; Dokholyan, Nikolay V

    2012-07-26

    Until now it has been impractical to observe protein folding in silico for proteins larger than 50 residues. Limitations of both force field accuracy and computational efficiency make the folding problem very challenging. Here we employ discrete molecular dynamics (DMD) simulations with an all-atom force field to fold fast-folding proteins. We extend the DMD force field by introducing long-range electrostatic interactions to model salt-bridges and a sequence-dependent semiempirical potential accounting for natural tendencies of certain amino acid sequences to form specific secondary structures. We enhance the computational performance by parallelizing the DMD algorithm. Using a small number of commodity computers, we achieve sampling quality and folding accuracy comparable to the explicit-solvent simulations performed on high-end hardware. We demonstrate that DMD can be used to observe equilibrium folding of villin headpiece and WW domain, study two-state folding kinetics, and sample near-native states in ab initio folding of proteins of ∼100 residues.

  2. Using Discrete Event Simulation to Model Attacker Interactions with Cyber and Physical Security Systems

    DOE PAGES

    Perkins, Casey; Muller, George

    2015-10-08

    The number of connections between physical and cyber security systems is rapidly increasing due to centralized control from automated and remotely connected means. As the number of interfaces between systems continues to grow, the interactions and interdependencies between them cannot be ignored. Historically, physical and cyber vulnerability assessments have been performed independently. This independent evaluation omits important aspects of the integrated system, where the impacts resulting from malicious or opportunistic attacks are not easily known or understood. Here, we describe a discrete event simulation model that uses information about integrated physical and cyber security systems, attacker characteristics and simple responsemore » rules to identify key safeguards that limit an attacker's likelihood of success. Key features of the proposed model include comprehensive data generation to support a variety of sophisticated analyses, and full parameterization of safeguard performance characteristics and attacker behaviours to evaluate a range of scenarios. Lastly, we also describe the core data requirements and the network of networks that serves as the underlying simulation structure.« less

  3. Using Discrete Event Simulation to Model Attacker Interactions with Cyber and Physical Security Systems

    SciTech Connect

    Perkins, Casey; Muller, George

    2015-10-08

    The number of connections between physical and cyber security systems is rapidly increasing due to centralized control from automated and remotely connected means. As the number of interfaces between systems continues to grow, the interactions and interdependencies between them cannot be ignored. Historically, physical and cyber vulnerability assessments have been performed independently. This independent evaluation omits important aspects of the integrated system, where the impacts resulting from malicious or opportunistic attacks are not easily known or understood. Here, we describe a discrete event simulation model that uses information about integrated physical and cyber security systems, attacker characteristics and simple response rules to identify key safeguards that limit an attacker's likelihood of success. Key features of the proposed model include comprehensive data generation to support a variety of sophisticated analyses, and full parameterization of safeguard performance characteristics and attacker behaviours to evaluate a range of scenarios. Lastly, we also describe the core data requirements and the network of networks that serves as the underlying simulation structure.

  4. A non-discrete method for computation of residence time in fluid mechanics simulations.

    PubMed

    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.

  5. 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.

  6. Characterization of Geometrically Necessary Dislocation Content with EBSD-Based Continuum Dislocation Microscopy

    NASA Astrophysics Data System (ADS)

    Ruggles, Timothy J.

    Modeling of plasticity is often hampered by the difficulty in accurately characterizing dislocation density on the microscale for real samples. It is particularly difficult to resolve measured dislocation content onto individual dislocation systems at the length scales most commonly of interest in plasticity studies. Traditionally, dislocation content is analyzed at the continuum level using the Nye tensor and the fundamental relation of continuum dislocation theory to interpret information measured by diffraction techniques, typically EBSD or High Resolution EBSD. In this work the established Nye-Kroner method for resolving measured geometrically necessary dislocation content onto individual slip systems is assessed and extended. Two new methods are also presented to relieve the ambiguity of the Nye-Kroner method. One of these methods uses modified classical dislocation equations to bypass the Nye-Kroner relation, and the other estimates the bulk dislocation density via the entry-wise one-norm of the Nye tensor. These methods are validated via a novel simulation of distortion fields around continuum fields of dislocation density based on classical lattice mechanics and then applied to actual HR-EBSD scans of a micro-indented single crystals of nickel and tantalum. Finally, a detailed analysis of the effect of the spacing between points in an EBSD scan (which is related to the step size of the numerical derivatives used in EBSD dislocation microscopy) on geometrically necessary dislocation measurements is conducted.

  7. Discretion vs. Valor: The Development and Evaluation of a Simulation Game about Being a Believer in the Soviet Union.

    ERIC Educational Resources Information Center

    Blackstone, Barbara

    A study was conducted to determine the effectiveness of "Discretion vs. Valor," a simulation game designed to give North American players a chance to: (1) identify with "believers" (Christians) in the Soviet Union in order to form new images of these persons; (2) gain empathy for Christians by understanding the dilemmas they…

  8. 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.

  9. 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

  10. Fish Passage though Hydropower Turbines: Simulating Blade Strike using the Discrete Element Method

    SciTech Connect

    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

  11. Coupled large eddy simulation and discrete element model of bedload motion

    NASA Astrophysics Data System (ADS)

    Furbish, D.; Schmeeckle, M. W.

    2011-12-01

    We combine a three-dimensional large eddy simulation of turbulence to a three-dimensional discrete element model of turbulence. The large eddy simulation of the turbulent fluid is extended into the bed composed of non-moving particles by adding resistance terms to the Navier-Stokes equations in accordance with the Darcy-Forchheimer law. This allows the turbulent velocity and pressure fluctuations to penetrate the bed of discrete particles, and this addition of a porous zone results in turbulence structures above the bed that are similar to previous experimental and numerical results for hydraulically-rough beds. For example, we reproduce low-speed streaks that are less coherent than those over smooth-beds due to the episodic outflow of fluid from the bed. Local resistance terms are also added to the Navier-Stokes equations to account for the drag of individual moving particles. The interaction of the spherical particles utilizes a standard DEM soft-sphere Hertz model. We use only a simple drag model to calculate the fluid forces on the particles. The model reproduces an exponential distribution of bedload particle velocities that we have found experimentally using high-speed video of a flat bed of moving sand in a recirculating water flume. The exponential distribution of velocity results from the motion of many particles that are nearly constantly in contact with other bed particles and come to rest after short distances, in combination with a relatively few particles that are entrained further above the bed and have velocities approaching that of the fluid. Entrainment and motion "hot spots" are evident that are not perfectly correlated with the local, instantaneous fluid velocity. Zones of the bed that have recently experienced motion are more susceptible to motion because of the local configuration of particle contacts. The paradigm of a characteristic saltation hop length in riverine bedload transport has infused many aspects of geomorphic thought, including

  12. 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.

  13. Dislocation pileup as a representation of strain accumulation on a strike-slip fault

    USGS Publications Warehouse

    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.

  14. Fish passage through hydropower turbines: Simulating blade strike using the discrete element method

    NASA Astrophysics Data System (ADS)

    Richmond, M. C.; Romero-Gomez, P.

    2014-03-01

    Among the hazardous hydraulic conditions affecting anadromous and resident fish during their passage though hydro-turbines two common physical processes can lead to injury and mortality: collisions/blade-strike and rapid decompression. Several methods are currently available to evaluate these stressors in installed turbines, e.g. using live fish or autonomous sensor devices, and in reduced-scale physical models, e.g. 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 rapid pressure change 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 components such as 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 unsteady turbulence using detached eddy simulation (DES), as compared to the conventional practice of simulating the system in steady state (which was also done here for comparison). While both schemes yielded comparable bulk hydraulic performance values, transient conditions exhibited an improvement in describing flow temporal and spatial variability. We released streamtraces (in the steady flow solution) and DEM particles (transient solution) at the same locations where sensor fish (SF) were released in previous field studies of the advanced 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

  15. 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.

  16. 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.

  17. The Impact of Inpatient Boarding on ED Efficiency: A Discrete-Event Simulation Study

    PubMed Central

    Bair, Aaron E.; Chen, Yi-Chun; Morris, Beth A.

    2009-01-01

    In this study, a discrete-event simulation approach was used to model Emergency Department’s (ED) patient flow to investigate the effect of inpatient boarding on the ED efficiency in terms of the National Emergency Department Crowding Scale (NEDOCS) score and the rate of patients who leave without being seen (LWBS). The decision variable in this model was the boarder-released-ratio defined as the ratio of admitted patients whose boarding time is zero to all admitted patients. Our analysis shows that the Overcrowded+ (a NEDOCS score over 100) ratio decreased from 88.4% to 50.4%, and the rate of LWBS patients decreased from 10.8% to 8.4% when the boarder-released-ratio changed from 0% to 100%. These results show that inpatient boarding significantly impacts both the NEDOCS score and the rate of LWBS patient and this analysis provides a quantification of the impact of boarding on emergency department patient crowding. PMID:20703616

  18. Efficiency of endoscopy units can be improved with use of discrete event simulation modeling

    PubMed Central

    Sauer, Bryan G.; Singh, Kanwar P.; Wagner, Barry L.; Vanden Hoek, Matthew S.; Twilley, Katherine; Cohn, Steven M.; Shami, Vanessa M.; Wang, Andrew Y.

    2016-01-01

    Background and study aims: The projected increased demand for health services obligates healthcare organizations to operate efficiently. Discrete event simulation (DES) is a modeling method that allows for optimization of systems through virtual testing of different configurations before implementation. The objective of this study was to identify strategies to improve the daily efficiencies of an endoscopy center with the use of DES. Methods: We built a DES model of a five procedure room endoscopy unit at a tertiary-care university medical center. After validating the baseline model, we tested alternate configurations to run the endoscopy suite and evaluated outcomes associated with each change. The main outcome measures included adequate number of preparation and recovery rooms, blocked inflow, delay times, blocked outflows, and patient cycle time. Results: Based on a sensitivity analysis, the adequate number of preparation rooms is eight and recovery rooms is nine for a five procedure room unit (total 3.4 preparation and recovery rooms per procedure room). Simple changes to procedure scheduling and patient arrival times led to a modest improvement in efficiency. Increasing the preparation/recovery rooms based on the sensitivity analysis led to significant improvements in efficiency. Conclusions: By applying tools such as DES, we can model changes in an environment with complex interactions and find ways to improve the medical care we provide. DES is applicable to any endoscopy unit and would be particularly valuable to those who are trying to improve on the efficiency of care and patient experience. PMID:27853739

  19. Boundary discretization in the numerical simulation of light propagation in skin tissue: problem and strategy

    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.

  20. Using Discrete Event Computer Simulation to Improve Patient Flow in a Ghanaian Acute Care Hospital

    PubMed Central

    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

  1. Sub-discretized surface model with application to contact mechanics in multi-body simulation

    SciTech Connect

    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.

  2. Instructing University Students to Conduct Discrete-Trials Teaching with Confederates Simulating Children with Autism

    ERIC Educational Resources Information Center

    Arnal, Lindsay; Fazzio, Daniela; Martin, Garry L.; Yu, C. T.; Keilback, Lukas; Starke, Mandy

    2007-01-01

    An essential component of applied behavior analysis programs for teaching children with autism is discrete trials teaching. Experiment 1 investigated the effectiveness of a self-instructional manual for teaching university students to correctly apply discrete-trials teaching to teach three tasks to confederates role-playing children with autism.…

  3. Cone penetration and bevameter geotechnical tests in lunar regolith simulants: discrete element method analysis and experimentation

    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

  4. Discretization effects and the scalar meson correlator in mixed-action lattice simulations

    SciTech Connect

    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.

  5. 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

  6. Dislocation dynamics in hexagonal close-packed crystals

    DOE PAGES

    Aubry, S.; Rhee, M.; Hommes, G.; ...

    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

  7. Dislocation dynamics in hexagonal close-packed crystals

    SciTech Connect

    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 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.

  8. Direct determination of discrete harmonic bath parameters from molecular dynamics simulations.

    PubMed

    Walters, Peter L; Allen, Thomas C; Makri, Nancy

    2017-01-15

    We present a direct procedure for determining the parameters of a discrete harmonic bath modeling the influence of a complex condensed phase environment on the system of interest. The procedure employs an efficient discretization of the spectral density into modes that correspond to equal fractions of the reorganization energy. The new procedure uses directly the classical correlation function (available from molecular dynamics calculations) as input, avoiding numerical computation of the spectral density by means of a discrete Fourier transform. Convergence is obtained using a shorter time length of the correlation function, leading to significant computational savings. © 2016 Wiley Periodicals, Inc.

  9. "Conjugate channeling" effect in dislocation core diffusion: carbon transport in dislocated BCC iron.

    PubMed

    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 ξ, but in a conjugate diffusion direction. This accelerated random walk arises from a simple crystallographic channeling effect. c is a function of the Burgers vector b, but not ξ, 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.

  10. “Conjugate Channeling” Effect in Dislocation Core Diffusion: Carbon Transport in Dislocated BCC Iron

    PubMed Central

    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

  11. Divergence compensation for hardware-in-the-loop simulation of stiffness-varying discrete contact in space

    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.

  12. Discrete element simulations and validation tests investigating solids-conveying processes with pressure buildup in single screw extruders

    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.

  13. 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.

  14. Stable grid refinement and singular source discretization for seismic wave simulations

    SciTech Connect

    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.

  15. Statistics of dislocation pinning at localized obstacles

    SciTech Connect

    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.

  16. Discrete-State Simulated Annealing For Traveling-Wave Tube Slow-Wave Circuit Optimization

    NASA Technical Reports Server (NTRS)

    Wilson, Jeffrey D.; Bulson, Brian A.; Kory, Carol L.; Williams, W. Dan (Technical Monitor)

    2001-01-01

    Algorithms based on the global optimization technique of simulated annealing (SA) have proven useful in designing traveling-wave tube (TWT) slow-wave circuits for high RF power efficiency. The characteristic of SA that enables it to determine a globally optimized solution is its ability to accept non-improving moves in a controlled manner. In the initial stages of the optimization, the algorithm moves freely through configuration space, accepting most of the proposed designs. This freedom of movement allows non-intuitive designs to be explored rather than restricting the optimization to local improvement upon the initial configuration. As the optimization proceeds, the rate of acceptance of non-improving moves is gradually reduced until the algorithm converges to the optimized solution. The rate at which the freedom of movement is decreased is known as the annealing or cooling schedule of the SA algorithm. The main disadvantage of SA is that there is not a rigorous theoretical foundation for determining the parameters of the cooling schedule. The choice of these parameters is highly problem dependent and the designer needs to experiment in order to determine values that will provide a good optimization in a reasonable amount of computational time. This experimentation can absorb a large amount of time especially when the algorithm is being applied to a new type of design. In order to eliminate this disadvantage, a variation of SA known as discrete-state simulated annealing (DSSA), was recently developed. DSSA provides the theoretical foundation for a generic cooling schedule which is problem independent, Results of similar quality to SA can be obtained, but without the extra computational time required to tune the cooling parameters. Two algorithm variations based on DSSA were developed and programmed into a Microsoft Excel spreadsheet graphical user interface (GUI) to the two-dimensional nonlinear multisignal helix traveling-wave amplifier analysis program TWA3

  17. A 3D dislocation dynamics analysis of the size effect on the strength of [1 1 1] LiF micropillars at 300K and 600K

    NASA Astrophysics Data System (ADS)

    Chang, Hyung-Jun; Segurado, Javier; Molina-Aldareguía, Jon M.; Soler, Rafael; LLorca, Javier

    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.

  18. Using Simulation to Interpret a Discrete Time Survival Model in a Complex Biological System: Fertility and Lameness in Dairy Cows

    PubMed Central

    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. PMID:25101997

  19. Evolution of geometrically necessary dislocation density from computational dislocation dynamics

    NASA Astrophysics Data System (ADS)

    Guruprasad, P. J.; Benzerga, A. A.

    2009-07-01

    This paper presents a method for calculating GND densities in dislocation dynamics simulations. Evolution of suitably defined averages of GND density as well as maps showing the spatial nonuniform distribution of GNDs are analyzed under uniaxial loading. Focus is laid on the resolution dependence of the very notion of GND density, its dependence upon physical dimensions of plastically deformed specimens and its sensitivity to initial conditions. Acknowledgments Support from the National Science Foundation (CMMI-0748187) is gratefully acknowledged.

  20. A study of the rheology of planar granular flow of dumbbells using discrete element method simulations

    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.

  1. Hydrogen diffusion in the elastic fields of dislocations in iron

    NASA Astrophysics Data System (ADS)

    Sivak, A. B.; Sivak, P. A.; Romanov, V. A.; Chernov, V. M.

    2016-12-01

    The effect of dislocation stress fields on the sink efficiency thereof is studied for hydrogen interstitial atoms at temperatures of 293 and 600 K and at a dislocation density of 3 × 1014 m-2 in bcc iron crystal. Rectilinear full screw and edge dislocations in basic slip systems <111>{110}, <111>{112}, <100>{100}, and <100>{110} are considered. Diffusion of defects is simulated by means of the object kinetic Monte Carlo method. The energy of interaction between defects and dislocations is calculated using the anisotropic theory of elasticity. The elastic fields of dislocations result in a less than 25% change of the sink efficiency as compared to the noninteracting linear sink efficiency at a room temperature. The elastic fields of edge dislocations increase the dislocation sink efficiency, whereas the elastic fields of screw dislocations either decrease this parameter (in the case of dislocations with the Burgers vector being 1/2<111>) or do not affect it (in the case of dislocations with the Burgers vector being <100>). At temperatures above 600 K, the dislocations affect the behavior of hydrogen in bcc iron mainly owing to a high binding energy between the hydrogen atom and dislocation cores.

  2. Probing deformation substructure by synchrotron X-ray diffraction and dislocation dynamics modelling.

    PubMed

    Korsunsky, Alexander M; Hofmann, Felix; Song, Xu; Eve, Sophie; Collins, Steve P

    2010-09-01

    Materials characterization at the nano-scale is motivated by the desire to resolve the structural aspects and deformation behavior at length scales relevant to those mechanisms that define the novel and unusual properties of nano-structured materials. A range of novel techniques has recently become accessible with the help of synchrotron X-ray beams that can be focused down to spot sizes of less than a few microns on the sample. The unique combination of tunability (energy selection), parallelism and brightness of synchrotron X-ray beams allows their use for high resolution diffraction (determination of crystal structure and transformations, analysis of dislocation sub-structures, orientation and texture analysis, strain mapping); small angle X-ray scattering (analysis of nano-scale voids and defects; orientation analysis) and imaging (radiography and tomography). After a brief review of the state-of-the-art capabilities for monochromatic and white beam synchrotron diffraction, we consider the usefulness of these techniques for the task of bridging the gap between experiment and modeling. Namely, we discuss how the experiments can be configured to provide information relevant to the validation and improvement of modeling approaches, and also how the results of various simulations can be post-processed to improve the possibility of (more or less) direct comparison with experiments. Using the example of some recent experiments carried out on beamline 116 at Diamond Light Source near Oxford, we discuss how such experimental results can be interpreted in view and in conjunction with numerical deformation models, particularly those incorporating dislocation effects, e.g., finite-element based pseudo-continuum strain gradient formulations, and discrete dislocation simulations. Post-processing of FE and discrete dislocation simulations is described, illustrating the kind of information that can be extracted from comparisons between modeling and experimental data.

  3. Accurate simulation of two-dimensional optical microcavities with uniquely solvable boundary integral equations and trigonometric Galerkin discretization.

    PubMed

    Boriskina, Svetlana V; Sewell, Phillip; Benson, Trevor M; Nosich, Alexander I

    2004-03-01

    A fast and accurate method is developed to compute the natural frequencies and scattering characteristics of arbitrary-shape two-dimensional dielectric resonators. The problem is formulated in terms of a uniquely solvable set of second-kind boundary integral equations and discretized by the Galerkin method with angular exponents as global test and trial functions. The log-singular term is extracted from one of the kernels, and closed-form expressions are derived for the main parts of all the integral operators. The resulting discrete scheme has a very high convergence rate. The method is used in the simulation of several optical microcavities for modern dense wavelength-division-multiplexed systems.

  4. Modified symplectic schemes with nearly-analytic discrete operators for acoustic wave simulations

    NASA Astrophysics Data System (ADS)

    Liu, Shaolin; Yang, Dinghui; Lang, Chao; Wang, Wenshuai; Pan, Zhide

    2017-04-01

    Using a structure-preserving algorithm significantly increases the computational efficiency of solving wave equations. However, only a few explicit symplectic schemes are available in the literature, and the capabilities of these symplectic schemes have not been sufficiently exploited. Here, we propose a modified strategy to construct explicit symplectic schemes for time advance. The acoustic wave equation is transformed into a Hamiltonian system. The classical symplectic partitioned Runge-Kutta (PRK) method is used for the temporal discretization. Additional spatial differential terms are added to the PRK schemes to form the modified symplectic methods and then two modified time-advancing symplectic methods with all of positive symplectic coefficients are then constructed. The spatial differential operators are approximated by nearly-analytic discrete (NAD) operators, and we call the fully discretized scheme modified symplectic nearly analytic discrete (MSNAD) method. Theoretical analyses show that the MSNAD methods exhibit less numerical dispersion and higher stability limits than conventional methods. Three numerical experiments are conducted to verify the advantages of the MSNAD methods, such as their numerical accuracy, computational cost, stability, and long-term calculation capability.

  5. Irreducible posterolateral elbow dislocation.

    PubMed

    Atkinson, Cameron T; Pappas, Nick D; Lee, Donald H

    2014-02-01

    Elbow dislocations are a high-energy traumatic event resulting in loss of congruence of a stable joint. The majority of elbow dislocations can be reduced by closed means and treated conservatively. We present a case of an irreducible elbow dislocation with reduction blocked by the radial head buttonholed through the lateral ligamentous complex. We performed open reduction with release followed by repair of the lateral ligamentous complex. Clinicians need to understand this unique variant of an elbow dislocation to appropriately treat this operative injury.

  6. Dislocated shoulder - aftercare

    MedlinePlus

    ... aftercare; Shoulder subluxation - aftercare; Shoulder reduction - aftercare; Glenohumeral joint dislocation ... that connect bone to bone) of the shoulder joint. All of these tissues help keep your arm ...

  7. Plane shear flows of frictionless spheres: Kinetic theory and 3D soft-sphere discrete element method simulations

    SciTech Connect

    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.

  8. Probing the character of ultra-fast dislocations

    SciTech Connect

    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.

  9. Probing the character of ultra-fast dislocations

    DOE PAGES

    Rudd, R. E.; Ruestes, C. J.; Bringa, E. M.; ...

    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

  10. Probing the character of ultra-fast dislocations

    PubMed Central

    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

  11. Modeling Temporal Processes in Early Spacecraft Design: Application of Discrete-Event Simulations for Darpa's F6 Program

    NASA Technical Reports Server (NTRS)

    Dubos, Gregory F.; Cornford, Steven

    2012-01-01

    While the ability to model the state of a space system over time is essential during spacecraft operations, the use of time-based simulations remains rare in preliminary design. The absence of the time dimension in most traditional early design tools can however become a hurdle when designing complex systems whose development and operations can be disrupted by various events, such as delays or failures. As the value delivered by a space system is highly affected by such events, exploring the trade space for designs that yield the maximum value calls for the explicit modeling of time.This paper discusses the use of discrete-event models to simulate spacecraft development schedule as well as operational scenarios and on-orbit resources in the presence of uncertainty. It illustrates how such simulations can be utilized to support trade studies, through the example of a tool developed for DARPA's F6 program to assist the design of "fractionated spacecraft".

  12. Metallurgy: Starting and stopping dislocations

    NASA Astrophysics Data System (ADS)

    Minor, Andrew M.

    2015-09-01

    A comparison of dislocation dynamics in two hexagonal close-packed metals has revealed that dislocation movement can vary substantially in materials with the same crystal structure, associated with how the dislocations relax when stationary.

  13. Study of discrete-particle effects in a one-dimensional plasma simulation with the Krook type collision model

    SciTech Connect

    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.

  14. Traumatic proximal tibiofibular dislocation.

    PubMed

    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.

  15. Comparisons of physical experiment and discrete element simulations of sheared granular materials in an annular shear cell

    USGS Publications Warehouse

    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.

  16. Viscous flow simulation in a stenosis model using discrete particle dynamics: a comparison between DPD and CFD.

    PubMed

    Feng, Rui; Xenos, Michalis; Girdhar, Gaurav; Kang, Wei; Davenport, James W; Deng, Yuefan; Bluestein, Danny

    2012-01-01

    Flow and stresses induced by blood flow acting on the blood cellular constituents can be represented to a certain extent by a continuum mechanics approach down to the order of the μm level. However, the molecular effects of, e.g., adhesion/aggregation bonds of blood clotting can be on the order of nm. The coupling of the disparate length and timescales between such molecular levels and macroscopic transport represents a major computational challenge. To address this challenge, a multiscale numerical approach based on discrete particle dynamics (DPD) methodology derived from molecular dynamics (MD) principles is proposed. The feasibility of the approach was firstly tested for its ability to simulate viscous flow conditions. Simulations were conducted in low Reynolds numbers flows (Re = 25-33) through constricted tubes representing blood vessels with various degrees of stenosis. Multiple discrete particles interacting with each other were simulated, with 1.24-1.36 million particles representing the flow domain and 0.4 million particles representing the vessel wall. The computation was carried out on the massive parallel supercomputer NY BlueGene/L employing NAMD-a parallel MD package for high performance computing (HPC). Typical recirculation zones were formed distal to the stenoses. The velocity profiles and recirculation zones were in excellent agreement with computational fluid dynamics (CFD) 3D Navier-Stokes viscous fluid flow simulations and with classic numerical and experimental results by YC Fung in constricted tubes. This feasibility analysis demonstrates the potential of a methodology that widely departs from a continuum approach to simulate multiscale phenomena such as flow induced blood clotting.

  17. 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.

  18. Impact of Interaction Laws and Particle Modeling in Discrete Element Simulations

    NASA Astrophysics Data System (ADS)

    Cao, Hong-Phong; Renouf, Mathieu; Dubois, Frédéric

    2009-06-01

    To describe the evolution of divided media, Discrete Elements Methods (DEMs) appear as one of the most appropriate tools. Medium evolution is directly related to assumptions about local contact area, body deformations and contact interactions. In some circumstance such assumptions have a strong influence on the macroscopic behaviour of the media and consequently become questionable. Using the Contact Dynamics framework, the paper presents how classical assumptions could be extended to avoid numerical effects. A reflection is proposed taking into account both physical and numerical aspects. Static and dynamic configuration have been used to illustrate the paper purposes.

  19. 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.

  20. Dislocation structure of the magnesium nanocrystal in uniaxial loading

    NASA Astrophysics Data System (ADS)

    Vlasova, A. M.; Nikonov, A. Yu.; Zhuravlev, A. K.; Kesarev, A. G.

    2016-11-01

    We report on molecular-dynamics (MD) simulations of compression loading of nanocrystalline magnesium modeled by the embedded-atom method (EAM) potential. It is shown that plastic deformation is by basal slip and (102) twinning. The formation of stable configurations of dislocation grids is observed. Some dislocation reactions are suggested to explain the occurrence of grids. The structure of the dislocation core is shown with the Burgers vector 1 /18 [0 4 ¯43 ] .

  1. Discrete-event simulation of nuclear-waste transport in geologic sites subject to disruptive events. Final report

    SciTech Connect

    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.

  2. A numerical simulation of the hole-tone feedback cycle based on an axisymmetric discrete vortex method and Curle's equation

    NASA Astrophysics Data System (ADS)

    Langthjem, M. A.; Nakano, M.

    2005-11-01

    An axisymmetric numerical simulation approach to the hole-tone self-sustained oscillation problem is developed, based on the discrete vortex method for the incompressible flow field, and a representation of flow noise sources on an acoustically compact impingement plate by Curle's equation. The shear layer of the jet is represented by 'free' discrete vortex rings, and the jet nozzle and the end plate by bound vortex rings. A vortex ring is released from the nozzle at each time step in the simulation. The newly released vortex rings are disturbed by acoustic feedback. It is found that the basic feedback cycle works hydrodynamically. The effect of the acoustic feedback is to suppress the broadband noise and reinforce the characteristic frequency and its higher harmonics. An experimental investigation is also described. A hot wire probe was used to measure velocity fluctuations in the shear layer, and a microphone to measure acoustic pressure fluctuations. Comparisons between simulated and experimental results show quantitative agreement with respect to both frequency and amplitude of the shear layer velocity fluctuations. As to acoustic pressure fluctuations, there is quantitative agreement w.r.t. frequencies, and reasonable qualitative agreement w.r.t. peaks of the characteristic frequency and its higher harmonics. Both simulated and measured frequencies f follow the criterion L/uc+L/c0=n/f where L is the gap length between nozzle exit and end plate, uc is the shear layer convection velocity, c0 is the speed of sound, and n is a mode number (n={1}/{2},1,{3}/{2},…). The experimental results however display a complicated pattern of mode jumps, which the numerical method cannot capture.

  3. Stress heterogeneities in anisotropic materials - their effect on dislocation fields and post-deformational recrystallization: Insights from combined experiments and numerical simulations of polycrystalline ice

    NASA Astrophysics Data System (ADS)

    Piazolo, S.; Montagnat, M.; Borthwick, V.; Evans, L.; Griera, A.; Grennerat, F.; Moulinec, H.; Wheeler, J.

    2014-12-01

    We present a coupled experimental and modeling approach to better understand the role of stress field heterogeneities on deformation and post-deformational behavior in material with a high viscoplastic anisotropy e.g. polycrystalline ice. We investigate: (1) Effect of stress heterogeneities on deformation behavior and microstructural development and, (2) effect of such microstructures on post-deformational recrystallization. (1) Full-field elasto-viscoplastic modelling (CraFT) is used to predict the local stress and strain field during transient creep in a polycrystalline ice sample. Modeling input includes the experimental starting microstructure and a validated slip system dependent flow law. EBSD measurements on selected areas are used to estimate the local dislocation field utilizing the Weighted Burgers Vector (WBV) analysis. Areas of local stress concentration correlate with triple junctions and grain boundaries, originating from strain incompatibilities between differently oriented grains. In these areas, the WBV analysis shows a non-negligible c-axis component that must be related to resolved shear stress in a prismatic plane, coherent with the predicted elevated stress levels. The resultant defect structure is necessary for the formation of the observed kink bands which have a well-defined crystallographic character, lattice distortions and subgrain development. (2) The microstructures arising from (1) significantly affect post-deformational behavior. Combined post-deformational annealing experiments and numerical simulations using the microdynamic modeling platform ELLE, allow prediction of the local microstructural evolution taking recovery within grains, grain boundary migration and nucleation into account. Results from this study, can explain several of the observed features in natural ice, and help to refine large scale models.

  4. Numerical simulation on slabs dislocation of Zipingpu concrete faced rockfill dam during the Wenchuan earthquake based on a generalized plasticity model.

    PubMed

    Xu, Bin; Zhou, Yang; Zou, Degao

    2014-01-01

    After the Wenchuan earthquake in 2008, the Zipingpu concrete faced rockfill dam (CFRD) was found slabs dislocation between different stages slabs and the maximum value reached 17 cm. This is a new damage pattern and did not occur in previous seismic damage investigation. Slabs dislocation will affect the seepage control system of the CFRD gravely and even the safety of the dam. Therefore, investigations of the slabs dislocation's mechanism and development might be meaningful to the engineering design of the CFRD. In this study, based on the previous studies by the authors, the slabs dislocation phenomenon of the Zipingpu CFRD was investigated. The procedure and constitutive model of materials used for finite element analysis are consistent. The water elevation, the angel, and the strength of the construction joints were among major variables of investigation. The results indicated that the finite element procedure based on a modified generalized plasticity model and a perfect elastoplastic interface model can be used to evaluate the dislocation damage of face slabs of concrete faced rockfill dam during earthquake. The effects of the water elevation, the angel, and the strength of the construction joints are issues of major design concern under seismic loading.

  5. Numerical Simulation on Slabs Dislocation of Zipingpu Concrete Faced Rockfill Dam during the Wenchuan Earthquake Based on a Generalized Plasticity Model

    PubMed Central

    Xu, Bin; Zou, Degao

    2014-01-01

    After the Wenchuan earthquake in 2008, the Zipingpu concrete faced rockfill dam (CFRD) was found slabs dislocation between different stages slabs and the maximum value reached 17 cm. This is a new damage pattern and did not occur in previous seismic damage investigation. Slabs dislocation will affect the seepage control system of the CFRD gravely and even the safety of the dam. Therefore, investigations of the slabs dislocation's mechanism and development might be meaningful to the engineering design of the CFRD. In this study, based on the previous studies by the authors, the slabs dislocation phenomenon of the Zipingpu CFRD was investigated. The procedure and constitutive model of materials used for finite element analysis are consistent. The water elevation, the angel, and the strength of the construction joints were among major variables of investigation. The results indicated that the finite element procedure based on a modified generalized plasticity model and a perfect elastoplastic interface model can be used to evaluate the dislocation damage of face slabs of concrete faced rockfill dam during earthquake. The effects of the water elevation, the angel, and the strength of the construction joints are issues of major design concern under seismic loading. PMID:25013857

  6. Diffusion of point defects, nucleation of dislocation loops, and effect of hydrogen in hcp-Zr: Ab initio and classical simulations

    NASA Astrophysics Data System (ADS)

    Christensen, M.; Wolf, W.; Freeman, C.; Wimmer, E.; Adamson, R. B.; Hallstadius, L.; Cantonwine, P. E.; Mader, E. V.

    2015-05-01

    Diffusion of point defects, nucleation of dislocation loops, and the associated dimensional changes of pure and H-loaded hcp-Zr have been investigated by a combination of ab initio calculations and classical simulations. Vacancy diffusion is computed to be anisotropic with Dvac,basal = 8.6 × 10-6 e-Q/(RT) (m2/s) and Dvac,axial = 9.9 × 10-6 e-Q/(RT) (m2/s), Q = 69 and 72 kJ/mol for basal and axial diffusion, respectively. At 550 K vacancy diffusion is about twice as fast in the basal plane as in a direction parallel to the c-axis. Diffusion of self-interstitials is found to be considerably faster and anisotropic involving collective atomic motions. At 550 K diffusion occurs predominantly in the a-directions, but this anisotropy diminishes with increasing temperature. Furthermore, the diffusion anisotropy is very dependent on the local strain (c/a ratio). Interstitial H atoms are found to diffuse isotropically with DH = 1.1 × 10-7 e-42/(RT) (m2/s). These results are consistent with experimental data and other theoretical studies. Molecular dynamics simulations at 550 K with periodic injection of vacancies and self-interstitial atoms reveal the formation of small nanoclusters, which are sufficient to cause a net expansion of the lattice in the a-directions driven by clusters of self-interstitials and a smaller contraction in the c-direction involving nanoclusters of vacancies. This is consistent with and can explain experimental data of irradiation growth. Energy minimizations show that vacancy c-loops can collapse into stacking-fault pyramids and, somewhat unexpectedly, this is associated with a contraction in the a-directions. This collapse can be impeded by hydrogen atoms. Interstitial hydrogen atoms have no marked influence on self-interstitial diffusion and aggregation. These simulations use a new Zr-H embedded atom potential, which is based on ab initio energies.

  7. 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.

  8. Bilateral traumatic hip dislocation associated with sacro-iliac dislocation.

    PubMed

    Galois, L; Meuley, E; Pfeffer, F; Mainard, D; Delagoutte, J P

    We report a rare injury in an 18-year-old woman who sustained posterior bilateral hip dislocation with sacro-iliac dislocation after a high energy motor vehicle accident. She was treated by closed reduction and skeletal traction. Bilateral traumatic hip dislocation is an uncommon occurrence. Rarer still is bilateral traumatic hip dislocation associated with sacro-iliac dislocation because it combines two different mechanisms of trauma. (Hip International 2002; 1: 47-9).

  9. Modeling Airport Ground Operations using Discrete Event Simulation (DES) and X3D Visualization

    DTIC Science & Technology

    2008-03-01

    studies, because it offers a number of features as for example: 12 1. Open source 2. Character animation support (CAL3D) 3. Game engine with...Simulation, DES, Simkit, Diskit, Viskit, Savage, XML, Distributed Interactive Simulation, DIS, Blender , X3D Edit 16. PRICE CODE 17. SECURITY...10 5. Blender Authoring Tool

  10. 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.

  11. Atomistic calculations of dislocation core energy in aluminium

    NASA Astrophysics Data System (ADS)

    Zhou, X. W.; Sills, R. B.; Ward, D. K.; Karnesky, R. A.

    2017-02-01

    A robust molecular-dynamics simulation method for calculating dislocation core energies has been developed. This method has unique advantages: It does not require artificial boundary conditions, is applicable for mixed dislocations, and can yield converged results regardless of the atomistic system size. Utilizing a high-fidelity bond order potential, we have applied this method in aluminium to calculate the dislocation core energy as a function of the angle β between the dislocation line and the Burgers vector. These calculations show that, for the face-centered-cubic aluminium explored, the dislocation core energy follows the same functional dependence on β as the dislocation elastic energy: Ec=A sin2β +B cos2β , and this dependence is independent of temperature between 100 and 300 K. By further analyzing the energetics of an extended dislocation core, we elucidate the relationship between the core energy and the core radius of a perfect versus an extended dislocation. With our methodology, the dislocation core energy can accurately be accounted for in models of dislocation-mediated plasticity.

  12. Dislocation core properties of β-tin: a first-principles study

    NASA Astrophysics Data System (ADS)

    Bhatia, M. A.; Azarnoush, M.; Adlakha, I.; Lu, G.; Solanki, K. N.

    2017-02-01

    Dislocation core properties of tin (β-Sn) were investigated using the semi-discrete variational Peierls–Nabarro (SVPN) model. The SVPN model, which connects the continuum elasticity treatment of the long-range strain field around a dislocation with an approximate treatment of the dislocation core, was employed to calculate various core properties, including the core energetics, widths, and Peierls stresses for different dislocation structures. The role of core energetics and properties on dislocation character and subsequent slip behavior in β-Sn was investigated. For instance, this work shows that a widely spread dislocation core on the {110} plane as compared to dislocations on the {100} and {101} planes. Physically, the narrowing or widening of the core will significantly affect the mobility of dislocations as the Peierls stress is exponentially related to the dislocation core width in β-Sn. In general, the Peierls stress for the screw dislocation was found to be orders of magnitude higher than the edge dislocation, i.e., the more the edge component of a mixed dislocation, the greater the dislocation mobility (lower the Peierls stress). The largest Peierls stress observed was 365 MPa for the dislocation on the {101} plane. Furthermore, from the density plot, we see a double peak for the 0° (screw) and 30° dislocations which suggests the dissociation of dislocations along these planes. Thus, for the {101} < \\bar{1}01> slip system, we observed dislocation dissociation into three partials with metastable states. Overall, this work provides qualitative insights that aid in understanding the plastic deformation in β-Sn.

  13. Using the Integration of Discrete Event and Agent-Based Simulation to Enhance Outpatient Service Quality in an Orthopedic Department

    PubMed Central

    Kittipittayakorn, Cholada

    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

  14. Effects of cohesion on the structural and mechanical evolution of fold and thrust belts and contractional wedges: Discrete element simulations

    NASA Astrophysics Data System (ADS)

    Morgan, Julia K.

    2015-05-01

    Particle-based numerical simulations of cohesive contractional wedges can yield important perspectives on the formation and evolution of fold and thrust belts, offering particular insights into the mechanical evolution of the systems. Results of several discrete element method simulations are presented here, demonstrating the stress and strain evolution of systems with different initial cohesive strengths. Particle assemblages consolidated under gravity, and bonded to impart cohesion, are pushed from the left at a constant velocity above a weak, unbonded décollement surface. Internal thrusting causes horizontal shortening and vertical thickening, forming wedge geometries. The mean wedge taper is similar for all simulations, consistent with their similar residual and basal sliding friction values. In all examples presented here, both forethrusts and back thrusts occur, but forethrusts accommodate most of the shortening. Fault spacing and offset increase with increasing cohesion. Significant tectonic volume strain also occurs, with the greatest incremental volume strain occurring just outboard of the deformation front. This diffuse shortening serves to strengthen the unfaulted domain in front of the deformed wedge, preconditioning these materials for brittle (dilative) failure. The reach of this volumetric strain and extent of décollement slip increase with cohesive strength, defining the extent of stress transmission. Stress paths for elements tracked through the simulations demonstrate systematic variations in shear stress in response to episodes of both décollement slip and thrust fault activity, providing a direct explanation for stress fluctuations during convergence.

  15. Simulated evolution of fractures and fracture networks subject to thermal cooling: A coupled discrete element and heat conduction model

    SciTech Connect

    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.

  16. Mobility of edge dislocations in stressed iron crystals during irradiation

    SciTech Connect

    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.

  17. Effects of pre-existing discontinuities on the residual strength of rock mass - Insight from a discrete element method simulation

    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.

  18. Conceptual Modeling of a Quantum Key Distribution Simulation Framework Using the Discrete Event System Specification

    DTIC Science & Technology

    2014-09-18

    www.ijetae.com (ISSN 2250-2459, ISO 9001 :2008 Certified Journal, Volume 4, Issue 2, February 2014) 829 Towards the Modeling and Simulation of Quantum Key...ISSN 2250-2459, ISO 9001 :2008 Certified Journal, Volume 4, Issue 2, February 2014) 830 Such a simulation capability needs to address many ―concerns...www.ijetae.com (ISSN 2250-2459, ISO 9001 :2008 Certified Journal, Volume 4, Issue 2, February 2014) 831 TABLE II END USER CAPABILITY REQUIREMENTS

  19. The IDES framework: A case study in development of a parallel discrete-event simulation system

    SciTech Connect

    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.

  20. Hydrodynamics of discrete-particle models of spherical colloids: a multiparticle collision dynamics simulation study.

    PubMed

    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.

  1. Crack Tip Dislocation Nucleation in FCC Solids

    NASA Astrophysics Data System (ADS)

    Knap, J.; Sieradzki, K.

    1999-02-01

    We present results of molecular dynamic simulations aimed at examining crack tip dislocation emission in fcc solids. The results are analyzed in terms of recent continuum formulations of this problem. In mode II, Au, Pd, and Pt displayed a new unanticipated mechanism of crack tip dislocation emission involving the creation of a pair of Shockley partials on a slip plane one plane below the crack plane. In mode I, for all the materials examined, Rice's continuum formulation [J. Mech. Phys. Solids 40, 239 (1992)] underestimated the stress intensity for dislocation emission by almost a factor of 2. Surface stress corrections to the emission criterion brought the agreement between continuum predictions and simulations to within 20%.

  2. Discrete element simulation of the Jiufengershan rock-and-soil avalanche triggered by the 1999 Chi-Chi earthquake, Taiwan

    NASA Astrophysics Data System (ADS)

    Chang, Kuo-Jen; Taboada, Alfredo

    2009-09-01

    We present Contact Dynamics discrete element simulations of the earthquake-triggered Jiufengershan avalanche, which mobilized a 60 m thick, 1.5 km long sedimentary layer, dipping ˜22°SE toward a valley. The dynamic behavior of the avalanche is simulated under different assumptions about rock behavior, water table height, and boundary shear strength. Additionally, seismic shaking is introduced using strong motion records from nearby stations. We assume that seismic shaking generates shearing and frictional heating along the surface of rupture, which, in turn, may induce dynamic weakening and avalanche triggering; a simple "slip-weakening" criterion was adopted to simulate shear strength drop along the rupture surface. We investigate the mechanical processes occurring during triggering and propagation of an avalanche mobilizing shallowly dipping layers. Incipient deformation forms a pop-up structure at the toe of the dip slope. As the avalanche propagates, the pop-up deforms into an overturned fold, which overrides the surface of separation along a décollement. Simultaneously, uphill layers slide at high velocity (125 km/h) and are folded and disrupted as they reach the toe of the dip slope. The avalanche foot forms a wedge that is pushed forward as deformed rocks accrete at its rear. We simulated five cross sections across the Jiufengershan avalanche, which differ in the geometry of the surface of separation. Topographic and simulated surface profiles are similar. The friction coefficient at the surface of separation determined from back analysis is abnormally low (μSS = 0.2), possibly due to lubrication by liquefied soils. The granular deposits of simulated earthquake- and rain-triggered avalanches are similar.

  3. 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.

  4. 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.

  5. 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

    2017-04-01

    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.

  6. Patient flow improvement for an ophthalmic specialist outpatient clinic with aid of discrete event simulation and design of experiment.

    PubMed

    Pan, Chong; Zhang, Dali; Kon, Audrey Wan Mei; Wai, Charity Sue Lea; Ang, Woo Boon

    2015-06-01

    Continuous improvement in process efficiency for specialist outpatient clinic (SOC) systems is increasingly being demanded due to the growth of the patient population in Singapore. In this paper, we propose a discrete event simulation (DES) model to represent the patient and information flow in an ophthalmic SOC system in the Singapore National Eye Centre (SNEC). Different improvement strategies to reduce the turnaround time for patients in the SOC were proposed and evaluated with the aid of the DES model and the Design of Experiment (DOE). Two strategies for better patient appointment scheduling and one strategy for dilation-free examination are estimated to have a significant impact on turnaround time for patients. One of the improvement strategies has been implemented in the actual SOC system in the SNEC with promising improvement reported.

  7. Using Discrete Event Simulation to Model Integrated Commodities Consumption for a Launch Campaign of the Space Launch System

    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.

  8. Alternative decision modelling techniques for the evaluation of health care technologies: Markov processes versus discrete event simulation.

    PubMed

    Karnon, Jonathan

    2003-10-01

    Markov models have traditionally been used to evaluate the cost-effectiveness of competing health care technologies that require the description of patient pathways over extended time horizons. Discrete event simulation (DES) is a more flexible, but more complicated decision modelling technique, that can also be used to model extended time horizons. Through the application of a Markov process and a DES model to an economic evaluation comparing alternative adjuvant therapies for early breast cancer, this paper compares the respective processes and outputs of these alternative modelling techniques. DES displays increased flexibility in two broad areas, though the outputs from the two modelling techniques were similar. These results indicate that the use of DES may be beneficial only when the available data demonstrates particular characteristics.

  9. Seafloor identification in sonar imagery via simulations of Helmholtz equations and discrete optimization

    NASA Astrophysics Data System (ADS)

    Engquist, Björn; Frederick, Christina; Huynh, Quyen; Zhou, Haomin

    2017-06-01

    We present a multiscale approach for identifying features in ocean beds by solving inverse problems in high frequency seafloor acoustics. The setting is based on Sound Navigation And Ranging (SONAR) imaging used in scientific, commercial, and military applications. The forward model incorporates multiscale simulations, by coupling Helmholtz equations and geometrical optics for a wide range of spatial scales in the seafloor geometry. This allows for detailed recovery of seafloor parameters including material type. Simulated backscattered data is generated using numerical microlocal analysis techniques. In order to lower the computational cost of the large-scale simulations in the inversion process, we take advantage of a pre-computed library of representative acoustic responses from various seafloor parameterizations.

  10. 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.

  11. Interaction of dislocations with carbon-decorated dislocation loops in bcc Fe: an atomistic study.

    PubMed

    Terentyev, Dmitry; Anento, Napoleón; Serra, Anna

    2012-11-14

    Properties of ferritic Fe-based alloys are highly sensitive to the carbon content dissolved in the matrix because interstitial carbon is known to strongly interact with lattice point defects and dislocations. As a result, the accumulation of radiation defects and its impact on the change of mechanical properties is also affected by the presence of dissolved interstitial carbon. This work contributes to an understanding of how interstitial carbon atoms influence the properties of small dislocation loops, which form directly in collision cascades upon neutron or ion irradiation and are 'invisible' to (i.e. undetectable by) standard experimental techniques applied to reveal nano-structural damage in metals. We have carried out MD simulations to investigate how the trapping of 1/2 inner product 111 dislocation loops at thermally stable carbon-vacancy complexes, known to form under irradiation, affects the interaction of these dislocation loops with dislocations in bcc Fe. We have considered loops of size 1 and 3.5 nm, which represent experimentally invisible and visible defects, respectively. The obtained results point at the strong suppression of the drag of carbon-decorated loops by dislocations. In the case of direct interaction between dislocation and carbon-decorated loops, invisible loops are found to act as obstacles whose strength is at least twice as high compared to that of undecorated ones. Additional strengthening due to the carbon decoration on the visible loops was also regularly registered. The reasons for the additional strengthening have been rationalized and discussed. It is demonstrated that carbon decoration/segregation at dislocation loops affects not only accumulation of radiation damage under prolonged irradiation but also alters the post-irradiation plastic deformation mechanisms. For the first time, we provide evidence that undetectable dislocation loops decorated by carbon do contribute to the radiation hardening.

  12. Simulation of sediment motions using a discrete particle model in the inner surf and swash-zones

    NASA Astrophysics Data System (ADS)

    Calantoni, Joseph; Puleo, Jack A.; Todd Holland, K.

    2006-04-01

    A volume-of-fluid Navier-Stokes solver (RIPPLE) was used to simulate inner surf and swash zone flow with a 3 s wave period and wave height of 0.14 m on a planar, 1:10 sloping beach (Iribarren number of 1.0). In addition to other hydrodynamic information, RIPPLE was used to provide high-resolution predictions of the pressure gradient and fluid velocity in the horizontal and vertical dimensions that served as forcing to a discrete particle model (DPM). Sediment transport processes in the inner surf and swash zones were simulated for a thin veneer of sediment particles over a 5 m test section in the DPM. Coupling between RIPPLE and the DPM was one-way such that particle-particle and fluid-particle interactions in the DPM did not provide feedback to alter the flow predicted by RIPPLE. The numerical simulation showed strong sediment suspension localized under vortices that reach the bed. Interestingly, the bulk of the sediment located in the small-scale vortex originated from locations nearly 0.2 m landward. These findings suggest that (1) sediment motion for a single swash event can be significant, (2) that sediment measured in suspension likely originates from locations other than the bed directly below the suspension plume suggesting the importance of sediment advection and (3) that sparse cross-shore measurements in the field will only sporadically capture localized suspension events.

  13. Three-dimensional discrete fracture network simulations of flow and particle transport based on Laxemar site data (Sweden).

    NASA Astrophysics Data System (ADS)

    Frampton, A.; Cvetkovic, V.

    2008-12-01

    Implementing site characterization data to models for simulating flow and transport still remains a formidable challenge, in particular for sparsely fracture rock environments. We present advective flow and particle transport simulations in three-dimensional discrete fracture networks based on Laxemar site characterisation data in Sweden, which is a candidate repository site for high level radioactive waste in the Swedish nuclear waste management program. Field measurements have revealed at least five background fracture sets based on statistically significant orientation data, exhibiting power-law behaviour for fracture size and inferred transmissivity distributions. We study the effect of various interpretations of these background fracture populations, all consistent with the field data, and expose their impact on the behaviour of small scale advective particle transport. In particular, we analyse the inferred correlation between fracture size and transmissivity, together with implications on particle injection mode (flux and resident) and transport law. Furthermore, a fundamental aspect towards understanding tracer migration in subsurface sparsely fractured rock formations is the relationship between the Eulerian flow distribution at a sub-fracture scale with the Lagrangian flow distribution at a characteristic model domain scale. We present a novel approach of accurately inferring the segment-scale Lagrangian distributions from Eulerian distributions obtained from flow simulations. Also, we discuss the potential link to field measurements of fracture specific flow, and how such approaches can be used to improve confidence in model assessment.

  14. 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.

  15. A Study to Model Human Behavior in Discrete Event Simulation (DES) using Simkit

    DTIC Science & Technology

    2007-12-01

    example, can be autonomous decision- making agents, user controlled decision inputs, or environmental conditions affecting the simulated world. Time...perception of environmental information, performance of an action, making of a commitment and even satisfaction of claims. Objects that are...reducing latency. Integrating ABS into DES [10] • Provides an effective tool to implement human-like interaction and behavior into DES, especially

  16. Wall interference and boundary simulation in a transonic wind tunnel with a discretely slotted test section

    NASA Technical Reports Server (NTRS)

    Al-Saadi, Jassim A.

    1993-01-01

    A computational simulation of a transonic wind tunnel test section with longitudinally slotted walls is developed and described herein. The nonlinear slot model includes dynamic pressure effects and a plenum pressure constraint, and each slot is treated individually. The solution is performed using a finite-difference method that solves an extended transonic small disturbance equation. The walls serve as the outer boundary conditions in the relaxation technique, and an interaction procedure is used at the slotted walls. Measured boundary pressures are not required to establish the wall conditions but are currently used to assess the accuracy of the simulation. This method can also calculate a free-air solution as well as solutions that employ the classical homogeneous wall conditions. The simulation is used to examine two commercial transport aircraft models at a supercritical Mach number for zero-lift and cruise conditions. Good agreement between measured and calculated wall pressures is obtained for the model geometries and flow conditions examined herein. Some localized disagreement is noted, which is attributed to improper simulation of viscous effects in the slots.

  17. Hybrid Finite-Discrete Element Simulation of the EDZ Formation and Mechanical Sealing Process Around a Microtunnel in Opalinus Clay

    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

  18. A comparative study of turbulence decay using Navier-Stokes and a discrete particle simulation

    NASA Technical Reports Server (NTRS)

    Goswami, A.; Baganoff, D.; Lele, S.; Feiereisen, W.

    1993-01-01

    A comparative study of the two dimensional temporal decay of an initial turbulent state of flow is presented using a direct Navier-Stokes simulation and a particle method, ranging from the near continuum to more rarefied regimes. Various topics related to matching the initial conditions between the two simulations are considered. The determination of the initial velocity distribution function in the particle method was found to play an important role in the comparison. This distribution was first developed by matching the initial Navier-Stokes state of stress, but was found to be inadequate beyond the near continuum regime. An alternative approach of using the Lees two-sided Maxwellian to match the initial strain-rate is discussed. Results of the comparison of the temporal decay of mean kinetic energy are presented for a range of Knudsen numbers. As expected, good agreement was observed for the near continuum regime, but the differences found for the more rarefied conditions were unexpectedly small.

  19. Confidence Interval Estimation for Output of Discrete-Event Simulations Using the Kalman Filter

    DTIC Science & Technology

    1992-03-01

    output data, three new confidence interval construction techniques have been developed. One technique obtains an estimate of the mean value and its... interval using the final MMAE filter probabilities. The purpose of this research was twofold. The first objective was to explore these new confidence ...estimate of the simulation output’s mean value and its associated variance. The third technique also uses MMAE, but constructs a nonsymmetric confidence

  20. The Validity of Quasi-Steady-State Approximations in Discrete Stochastic Simulations

    PubMed Central

    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

  1. The validity of quasi-steady-state approximations in discrete stochastic simulations.

    PubMed

    Kim, Jae Kyoung; Josić, Krešimir; Bennett, Matthew R

    2014-08-05

    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.

  2. Algorithmic scalability in globally constrained conservative parallel discrete event simulations of asynchronous systems.

    PubMed

    Kolakowska, A; Novotny, M A; Korniss, G

    2003-04-01

    We consider parallel simulations for asynchronous systems employing L processing elements that are arranged on a ring. Processors communicate only among the nearest neighbors and advance their local simulated time only if it is guaranteed that this does not violate causality. In simulations with no constraints, in the infinite L limit the utilization scales [Korniss et al., Phys. Rev. Lett. 84, 1351 (2000)]; but, the width of the virtual time horizon diverges (i.e., the measurement phase of the algorithm does not scale). In this work, we introduce a moving Delta-window global constraint, which modifies the algorithm so that the measurement phase scales as well. We present results of systematic studies in which the system size (i.e., L and the volume load per processor) as well as the constraint are varied. The Delta constraint eliminates the extreme fluctuations in the virtual time horizon, provides a bound on its width, and controls the average progress rate. The width of the Delta window can serve as a tuning parameter that, for a given volume load per processor, could be adjusted to optimize the utilization, so as to maximize the efficiency. This result may find numerous applications in modeling the evolution of general spatially extended short-range interacting systems with asynchronous dynamics, including dynamic Monte Carlo studies.

  3. Multifractality, imperfect scaling and hydrological properties of rainfall time series simulated by continuous universal multifractal and discrete random cascade models

    NASA Astrophysics Data System (ADS)

    Serinaldi, F.

    2010-12-01

    Discrete multiplicative random cascade (MRC) models were extensively studied and applied to disaggregate rainfall data, thanks to their formal simplicity and the small number of involved parameters. Focusing on temporal disaggregation, the rationale of these models is based on multiplying the value assumed by a physical attribute (e.g., rainfall intensity) at a given time scale L, by a suitable number b of random weights, to obtain b attribute values corresponding to statistically plausible observations at a smaller L/b time resolution. In the original formulation of the MRC models, the random weights were assumed to be independent and identically distributed. However, for several studies this hypothesis did not appear to be realistic for the observed rainfall series as the distribution of the weights was shown to depend on the space-time scale and rainfall intensity. Since these findings contrast with the scale invariance assumption behind the MRC models and impact on the applicability of these models, it is worth studying their nature. This study explores the possible presence of dependence of the parameters of two discrete MRC models on rainfall intensity and time scale, by analyzing point rainfall series with 5-min time resolution. Taking into account a discrete microcanonical (MC) model based on beta distribution and a discrete canonical beta-logstable (BLS), the analysis points out that the relations between the parameters and rainfall intensity across the time scales are detectable and can be modeled by a set of simple functions accounting for the parameter-rainfall intensity relationship, and another set describing the link between the parameters and the time scale. Therefore, MC and BLS models were modified to explicitly account for these relationships and compared with the continuous in scale universal multifractal (CUM) model, which is used as a physically based benchmark model. Monte Carlo simulations point out that the dependence of MC and BLS

  4. SIMEDIS: a Discrete-Event Simulation Model for Testing Responses to Mass Casualty Incidents.

    PubMed

    Debacker, Michel; Van Utterbeeck, Filip; Ullrich, Christophe; Dhondt, Erwin; Hubloue, Ives

    2016-12-01

    It is recognized that the study of the disaster medical response (DMR) is a relatively new field. To date, there is no evidence-based literature that clearly defines the best medical response principles, concepts, structures and processes in a disaster setting. Much of what is known about the DMR results from descriptive studies and expert opinion. No experimental studies regarding the effects of DMR interventions on the health outcomes of disaster survivors have been carried out. Traditional analytic methods cannot fully capture the flow of disaster victims through a complex disaster medical response system (DMRS). Computer modelling and simulation enable to study and test operational assumptions in a virtual but controlled experimental environment. The SIMEDIS (Simulation for the assessment and optimization of medical disaster management) simulation model consists of 3 interacting components: the victim creation model, the victim monitoring model where the health state of each victim is monitored and adapted to the evolving clinical conditions of the victims, and the medical response model, where the victims interact with the environment and the resources at the disposal of the healthcare responders. Since the main aim of the DMR is to minimize as much as possible the mortality and morbidity of the survivors, we designed a victim-centred model in which the casualties pass through the different components and processes of a DMRS. The specificity of the SIMEDIS simulation model is the fact that the victim entities evolve in parallel through both the victim monitoring model and the medical response model. The interaction between both models is ensured through a time or medical intervention trigger. At each service point, a triage is performed together with a decision on the disposition of the victims regarding treatment and/or evacuation based on a priority code assigned to the victim and on the availability of resources at the service point. The aim of the case

  5. Atomistic calculations of dislocation core energy in aluminium

    DOE PAGES

    Zhou, X. W.; Sills, R. B.; Ward, D. K.; ...

    2017-02-16

    A robust molecular dynamics simulation method for calculating dislocation core energies has been developed. This method has unique advantages: it does not require artificial boundary conditions, is applicable for mixed dislocations, and can yield highly converged results regardless of the atomistic system size. Utilizing a high-fidelity bond order potential, we have applied this method in aluminium to calculate the dislocation core energy as a function of the angle β between the dislocation line and Burgers vector. These calculations show that, for the face-centred-cubic aluminium explored, the dislocation core energy follows the same functional dependence on β as the dislocation elasticmore » energy: Ec = A·sin2β + B·cos2β, and this dependence is independent of temperature between 100 and 300 K. By further analysing the energetics of an extended dislocation core, we elucidate the relationship between the core energy and radius of a perfect versus extended dislocation. With our methodology, the dislocation core energy can be accurately accounted for in models of plastic deformation.« less

  6. Including parameterization of the discrete ablation process into a planning and simulation environment for robot-assisted laser osteotomy.

    PubMed

    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.

  7. Time-domain simulation of flute-like instruments: comparison of jet-drive and discrete-vortex models.

    PubMed

    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.

  8. 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.

  9. Continuum Theory of Dislocations: Cell Structure Formation

    NASA Astrophysics Data System (ADS)

    Limkumnerd, Surachate; Sethna, James P.

    2005-03-01

    Line-like topological defects inside metals are called dislocations. These dislocations in late stages of hardening form patterns called cell structures. We are developing a mesoscale theory for the formation of cell structures that systematically derives the order parameter fields and evolution laws from the conserved topological Burgers vector density or the Nye dislocation tensor. (In classical plasticity theories, describing scales large compared to these cells, one normally bypasses the complicated motions of the dislocations by supplying yield surface and plastic hardening function in order to determine the evolution of state variables.) Using Landau approach and a closure approximation, an evolution equation for the dislocation density tensor is obtained by employing simple symmetry arguments and the constraint that the elastic energy must decrease with time at fixed stress. The evolution laws lead to singularity formation at finite times, which we expect will be related to the formation of cell walls. Implementation of finite difference simulations using the upwind scheme and the results in one and higher dimensions will be discussed.

  10. Two inhomogeneities of irregular shape with internal uniform stress fields interacting with a screw dislocation

    NASA Astrophysics Data System (ADS)

    Wang, Xu; Schiavone, Peter

    2016-07-01

    Using complex variable methods and conformal mapping techniques, we demonstrate rigorously that two inhomogeneities of irregular shape interacting with a screw dislocation can indeed maintain uniform internal stress distributions. Our analysis indicates that while the internal uniform stresses are independent of the existence of the screw dislocation, the shapes of the two inhomogeneities required to achieve this uniformity depend on the Burgers vector, the location of the screw dislocation, and the size of the inhomogeneities. In addition, we find that this uniformity of the internal stress field is achievable also when the two inhomogeneities interact with an arbitrary number of discrete screw dislocations in the matrix.

  11. An optimization approach for large scale simulations of discrete fracture network flows

    NASA Astrophysics Data System (ADS)

    Berrone, Stefano; Pieraccini, Sandra; Scialò, Stefano

    2014-01-01

    In recent papers [1,2] the authors introduced a new method for simulating subsurface flow in a system of fractures based on a PDE-constrained optimization reformulation, removing all difficulties related to mesh generation and providing an easily parallel approach to the problem. In this paper we further improve the method removing the constraint of having on each fracture a non-empty portion of the boundary with Dirichlet boundary conditions. This way, Dirichlet boundary conditions are prescribed only on a possibly small portion of DFN boundary. The proposed generalization of the method in [1,2] relies on a modified definition of control variables ensuring the non-singularity of the operator on each fracture. A conjugate gradient method is also introduced in order to speed up the minimization process.

  12. Forest biomass supply logistics for a power plant using the discrete-event simulation approach

    SciTech Connect

    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.

  13. A framework for discrete stochastic simulation on 3D moving boundary domains

    NASA Astrophysics Data System (ADS)

    Drawert, Brian; Hellander, Stefan; Trogdon, Michael; Yi, Tau-Mu; Petzold, Linda

    2016-11-01

    We have developed a method for modeling spatial stochastic biochemical reactions in complex, three-dimensional, and time-dependent domains using the reaction-diffusion master equation formalism. In particular, we look to address the fully coupled problems that arise in systems biology where the shape and mechanical properties of a cell are determined by the state of the biochemistry and vice versa. To validate our method and characterize the error involved, we compare our results for a carefully constructed test problem to those of a microscale implementation. We demonstrate the effectiveness of our method by simulating a model of polarization and shmoo formation during the mating of yeast. The method is generally applicable to problems in systems biology where biochemistry and mechanics are coupled, and spatial stochastic effects are critical.

  14. RFID-based information visibility for hospital operations: exploring its positive effects using discrete event simulation.

    PubMed

    Asamoah, Daniel A; Sharda, Ramesh; Rude, Howard N; Doran, Derek

    2016-10-12

    Long queues and wait times often occur at hospitals and affect smooth delivery of health services. To improve hospital operations, prior studies have developed scheduling techniques to minimize patient wait times. However, these studies lack in demonstrating how such techniques respond to real-time information needs of hospitals and efficiently manage wait times. This article presents a multi-method study on the positive impact of providing real-time scheduling information to patients using the RFID technology. Using a simulation methodology, we present a generic scenario, which can be mapped to real-life situations, where patients can select the order of laboratory services. The study shows that information visibility offered by RFID technology results in decreased wait times and improves resource utilization. We also discuss the applicability of the results based on field interviews granted by hospital clinicians and administrators on the perceived barriers and benefits of an RFID system.

  15. Elbow Dislocations in Contact Sports.

    PubMed

    Morris, Mark S; Ozer, Kagan

    2017-02-01

    Elbow dislocations are more common in athletes than in the general population. Simple elbow dislocations should be managed with early range of motion and early return to sport, even with high-level contact athletes. Patients with instability on examination or with complex elbow dislocations may require surgical intervention. Overall, the outcomes after simple elbow dislocations are excellent and athletes should be able to return to play without significant limitations.

  16. Discrete simulation of dense flows of polyhedral grains down a rough inclined plane.

    PubMed

    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.

  17. Dislocated Worker Project.

    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…

  18. Elbow fractures and dislocations.

    PubMed

    Little, Kevin J

    2014-07-01

    Elbow fractures are common in pediatric patients. Most injuries to the pediatric elbow are stable and require simple immobilization; however, more severe fractures can occur, often requiring operative stabilization and/or close monitoring. This article highlights the common fractures and dislocations about the pediatric elbow and discusses the history, evaluation, and treatment options for specific injuries.

  19. Behavior of dislocations in silicon

    SciTech Connect

    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.

  20. Discrete element simulations of gravitational volcanic deformation. 1; Deformation structures and geometries

    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.

  1. Simulating the hydraulic stimulation of multiple fractures in an anisotropic stress field applying the discrete element method

    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

  2. Multiscale calculations of dislocation bias in fcc Ni and bcc Fe model lattices

    NASA Astrophysics Data System (ADS)

    Chang, Z.; Olsson, P.; Terentyev, D.; Sandberg, N.

    2015-06-01

    In order to gain more insights on void swelling, dislocation bias is studied in this work. Molecular static simulations with empirical potentials are applied to map the dislocation-point defects interaction energies in both fcc Ni and bcc Fe model lattices. The interaction energies are then used to numerically solve the diffusion equation and obtain the dislocation bias. The importance of the dislocation core region is studied under a the temperature range 573-1173 K and the dislocation densities 1012-1015m-2 . The results show that larger dislocation bias is found in the fcc Ni than in the bcc Fe under different temperatures and dislocation densities. The anisotropic interaction energy model is used to obtain the dislocation bias and the result is compared to that obtained using the atomistic interaction model, the contribution from the core structure is then shown in both the Ni lattice and the Fe lattice.

  3. Room-temperature dislocation climb in copper-niobium interfaces

    SciTech Connect

    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.

  4. Comparison of discrete ordinate and Monte Carlo simulations of polarized radiative transfer in two coupled slabs with different refractive indices.

    PubMed

    Cohen, D; Stamnes, S; Tanikawa, T; Sommersten, E R; Stamnes, J J; Lotsberg, J K; Stamnes, K

    2013-04-22

    A comparison is presented of two different methods for polarized radiative transfer in coupled media consisting of two adjacent slabs with different refractive indices, each slab being a stratified medium with no change in optical properties except in the direction of stratification. One of the methods is based on solving the integro-differential radiative transfer equation for the two coupled slabs using the discrete ordinate approximation. The other method is based on probabilistic and statistical concepts and simulates the propagation of polarized light using the Monte Carlo approach. The emphasis is on non-Rayleigh scattering for particles in the Mie regime. Comparisons with benchmark results available for a slab with constant refractive index show that both methods reproduce these benchmark results when the refractive index is set to be the same in the two slabs. Computed results for test cases with coupling (different refractive indices in the two slabs) show that the two methods produce essentially identical results for identical input in terms of absorption and scattering coefficients and scattering phase matrices.

  5. A Discrete Model for Simulation of Composites Plate Impact Including Coupled Intra- and Inter-ply Failure

    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.

  6. 3D Discrete Element Simulation of Large-scale Faulting and Crustal Thickening in the India-Asia Collision Zone

    NASA Astrophysics Data System (ADS)

    Jiao, L.; Tapponnier, P.; Donze, F. V.; Scholtes, L.; Gaudemer, Y.; Huang, Z.

    2015-12-01

    Understanding the discontinuous nucleation, growth, and interaction of large faults within continental collision zones remains a challenge. Previous analog experiments simulating the India-Asia collision successfully modeled the development and kinematics of large strike-slip faults within the Eurasian plate. However, these 2D experiments were dynamically unscaled with gravity and did not allow the development of topographic relief. We use the YADE discrete element (DEM) code to alleviate these problems, producing a suite of 3D models. These 3D DEM models also involve the extrusion and rotation of coherent blocks by generating two large strike-slip faults. The location, size and offsets of these faults are consistent with those of the Red River and Altyn Tagh mega-faults. In addition, concurrently with strike-slip movement, the large scale deformation includes the successive formation, from South to North, of thrust faults that bound a growing plateau which may be considered analogous to the Tibet-Qinghai plateau. While based on very simplified boundary conditions and mechanical properties, such modeling results are therefore consistent with the topographic, tectonic and geological evolution of Eastern Asia in the last ~50 million years.

  7. Individualized, discrete event, simulations provide insight into inter- and intra-subject variability of extended-release, drug products

    PubMed Central

    2012-01-01

    Objective Develop and validate particular, concrete, and abstract yet plausible in silico mechanistic explanations for large intra- and interindividual variability observed for eleven bioequivalence study participants. Do so in the face of considerable uncertainty about mechanisms. Methods We constructed an object-oriented, discrete event model called subject (we use small caps to distinguish computational objects from their biological counterparts). It maps abstractly to a dissolution test system and study subject to whom product was administered orally. A subject comprises four interconnected grid spaces and event mechanisms that map to different physiological features and processes. Drugs move within and between spaces. We followed an established, Iterative Refinement Protocol. Individualized mechanisms were made sufficiently complicated to achieve prespecified Similarity Criteria, but no more so. Within subjects, the dissolution space is linked to both a product-subject Interaction Space and the GI tract. The GI tract and Interaction Space connect to plasma, from which drug is eliminated. Results We discovered parameterizations that enabled the eleven subject simulation results to achieve the most stringent Similarity Criteria. Simulated profiles closely resembled those with normal, odd, and double peaks. We observed important subject-by-formulation interactions within subjects. Conclusion We hypothesize that there were interactions within bioequivalence study participants corresponding to the subject-by-formulation interactions within subjects. Further progress requires methods to transition currently abstract subject mechanisms iteratively and parsimoniously to be more physiologically realistic. As that objective is achieved, the approach presented is expected to become beneficial to drug development (e.g., controlled release) and to a reduction in the number of subjects needed per study plus faster regulatory review. PMID:22938185

  8. The birth of a dinosaur footprint: Subsurface 3D motion reconstruction and discrete element simulation reveal track ontogeny

    PubMed Central

    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

  9. 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.

  10. Competing Processes in Reactions between an Edge Dislocation and Dislocation Loops in a Body-Centred Cubic Metal

    SciTech Connect

    Terentyev, Dmitry; Bacon, David J; Osetskiy, Yury N

    2010-01-01

    Molecular dynamics simulation was used to investigate reactions of a 1/2<111>{l_brace}110{r_brace} edge dislocation with interstitial dislocation loops of 1/2<111> and <100> type in a model of iron. Whether loops are strong or weak obstacles depends not only on loop size and type, but also on temperature and dislocation velocity. These parameters determine whether a loop is absorbed on the dislocation or left behind as it glides away. Absorption requires glide of a reaction segment over the loop surface and cross-slip of dipole dislocation arms attached to the ends of the segment: these mechanisms depend on temperature and strain rate, as discussed here.

  11. Neglected isolated scaphoid dislocation

    PubMed Central

    Baek, Jong-Ryoon; Cho, Seung Hyun; Lee, Yong Seuk; Roh, Young Hak

    2016-01-01

    The authors present a case of isolated scaphoid dislocation in a 40-year-old male that was undiagnosed for 2 months. The patient was treated by open reduction, Kirschner wire fixation, interosseous ligament repair using a suture anchor and Blatt's dorsal capsulodesis. At 6 years followup, his radiographs of wrist showed a normal carpal alignment with a scapholunate gap of 3 mm and no evidence of avascular necrosis (AVN) of the scaphoid. PMID:27904228

  12. ESTIMATING THE STRENGTH OF SINGLE-ENDED DISLOCATION SOURCES IN MICROMETER-SIZED SINGLE CRYSTALS

    SciTech Connect

    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.

  13. Simulation study to determine the impact of different design features on design efficiency in discrete choice experiments

    PubMed Central

    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

  14. Ubiquity of quantum zero-point fluctuations in dislocation glide

    NASA Astrophysics Data System (ADS)

    Landeiro Dos Reis, Marie; Choudhury, Anshuman; Proville, Laurent

    2017-03-01

    Modeling the dislocation glide through atomic scale simulations in Al, Cu, and Ni and in solid solution alloys Al(Mg) and Cu(Ag), we show that in the course of the plastic deformation the variation of the crystal zero-point energy (ZPE) and the dislocation potential energy barriers are of opposite sign. The multiplicity of situations where we have observed the same trend allows us to conclude that quantum fluctuations, giving rise to the crystal ZPE, make easier the dislocation glide in most materials, even those constituted of atoms heavier than H and He.

  15. Introduction of Hypermatrix and Operator Notation into a Discrete Mathematics Simulation Model of Malignant Tumour Response to Therapeutic Schemes In Vivo. Some Operator Properties

    PubMed Central

    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

  16. Assessment of entrainment and deposition for a potential landslide in Lushan area, central Taiwan by 3D discrete element simulation

    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

  17. Numerical simulation of freshwater/seawater interaction in a dual-permeability karst system with conduits: the development of discrete-continuum VDFST-CFP model

    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

  18. [Congenital knee dislocation: case report].

    PubMed

    Arvinius, C; Luque, R; Díaz-Ceacero, C; Marco, F

    2016-01-01

    Congenital knee dislocation is an infrequent condition with unknown etiology. In some cases it occurs as an isolated condition, while in others it coexists with associated conditions or syndromes. The treatment of congenital knee dislocation is driven by the severity and flexibility of the deformity. The literature includes from serial casting or the Pavlik harness to quadriceps tendon plasty or femoral osteotomies. We report herein the case of a congenital dislocation treated with serial casting with a good outcome.

  19. Dislocation Diffusion in Metallic Materials

    DTIC Science & Technology

    2011-09-08

    DATES COVERED (From - To) April 1,2007-March 31, 2010 4. TITLE AND SUBTITLE Dislocation Diffusion in Metallic Materials 5a. CONTRACT NUMBER...SUPPLEMENTARY NOTES 14. ABSTRACT The goals of this project were: (1) perform a fundamental study of atomic diffusion along dislocation cores in metals and...alloys, (2) develop new methods for the calculation of dislocation diffusion coefficients as functions of temperature and chemical composition and (3

  20. Twin Boundaries merely as Intrinsically Kinematic Barriers for Screw Dislocation Motion in FCC Metals

    PubMed Central

    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

  1. Twin Boundaries merely as Intrinsically Kinematic Barriers for Screw Dislocation Motion in FCC Metals

    NASA Astrophysics Data System (ADS)

    Zhang, Jiayong; Zhang, Hongwu; Ye, Hongfei; Zheng, Yonggang

    2016-03-01

    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.

  2. Twin Boundaries merely as Intrinsically Kinematic Barriers for Screw Dislocation Motion in FCC Metals.

    PubMed

    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.

  3. Reservoir Characterization and Flow Simulation for CO 2-EOR in the Tensleep Formation Using Discrete Fracture Networks, Teapot Dome, Wyoming

    NASA Astrophysics Data System (ADS)

    Kavousi Ghahfarokhi, Payam

    The Tensleep oil reservoir at Teapot Dome, Wyoming, USA, is a naturally fractured tight sandstone reservoir that has been considered for carbon-dioxide enhanced oil recovery (CO2-EOR) and sequestration. CO2-EOR analysis requires a thorough understanding of the Tensleep fracture network. Wireline image logs from the field suggest that the reservoir fracture network is dominated by early formed structural hinge oblique fractures with interconnectivity enhanced by hinge parallel and hinge perpendicular fracture sets. Available post stack 3D seismic data are used to generate a seismic fracture intensity attribute for the reservoir fracture network. The resulting seismic fracture intensity is qualitatively correlated to the field production history. Wells located on hinge-oblique discontinuities are more productive than other wells in the field. We use Oda's method to upscale the fracture permeabilities in the discrete fracture network for use in a dual porosity fluid flow simulator. We analytically show that Oda's method is sensitive to the grid orientation relative to fracture set strike. Results show that the calculated permeability tensors have maximum geometric mean for the non-zero permeability components (kxx,kyy,kzz,kxy) when the dominant fracture set cuts diagonally through the grid cell at 45° relative to the grid cell principal directions (i,j). The geometric mean of the permeability tensor components falls to a minimum when the dominant fracture set is parallel to either grid wall (i or j principal directions). The latter case has off-diagonal permeability terms close to zero. We oriented the Tensleep reservoir grid to N72°W to minimize the off-diagonal permeability terms. The seismic fracture intensity attribute is then used to generate a realization of the reservoir fracture network. Subsequently, fracture properties are upscaled to the reservoir grid scale for a fully compositional flow simulation. We implemented a PVT analysis using CO2 swelling test

  4. Modeling of fluid injection and withdrawal induced fault activation using discrete element based hydro-mechanical and dynamic coupled simulator

    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

  5. 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.

  6. Dislocation mediated alignment during metal nanoparticle coalescence

    SciTech Connect

    Lange, A. P.; Samanta, A.; Majidi, H.; Mahajan, S.; Ging, J.; Olson, T. Y.; van Benthem, K.; Elhadj, S.

    2016-09-13

    Dislocation mediated alignment processes during gold nanoparticle coalescence were studied at low and high temperatures using molecular dynamics simulations and transmission electron microscopy. Particles underwent rigid body rotations immediately following attachment in both low temperature (500 K) simulated coalescence events and low temperature (~315 K) transmission electron microscopy beam heating experiments. In many low temperature simulations, some degree of misorientation between particles remained after rigid body rotations, which was accommodated by grain boundary dislocation nodes. These dislocations were either sessile and remained at the interface for the duration of the simulation or dissociated and cross-slipped through the adjacent particles, leading to improved co-alignment. Minimal rigid body rotations were observed during or immediately following attachment in high temperature (1100 K) simulations, which is attributed to enhanced diffusion at the particles' interface. However, rotation was eventually induced by {111} slip on planes parallel to the neck groove. These deformation modes led to the formation of single and multi-fold twins whose structures depended on the initial orientation of the particles. The driving force for {111} slip is attributed to high surface stresses near the intersection of low energy {111} facets in the neck region. The details of this twinning process were examined in detail using simulated trajectories, and the results reveal possible mechanisms for the nucleation and propagation of Shockley partials on consecutive planes. Deformation twinning was also observed in-situ using transmission electron microscopy, which resulted in the co-alignment of a set of the particles' {111} planes across their grain boundary and an increase in their dihedral angle. As a result, this constitutes the first detailed experimental observation of deformation twinning during nanoparticle coalescence, validating simulation results

  7. Dislocation mediated alignment during metal nanoparticle coalescence

    DOE PAGES

    Lange, A. P.; Samanta, A.; Majidi, H.; ...

    2016-09-13

    Dislocation mediated alignment processes during gold nanoparticle coalescence were studied at low and high temperatures using molecular dynamics simulations and transmission electron microscopy. Particles underwent rigid body rotations immediately following attachment in both low temperature (500 K) simulated coalescence events and low temperature (~315 K) transmission electron microscopy beam heating experiments. In many low temperature simulations, some degree of misorientation between particles remained after rigid body rotations, which was accommodated by grain boundary dislocation nodes. These dislocations were either sessile and remained at the interface for the duration of the simulation or dissociated and cross-slipped through the adjacent particles, leadingmore » to improved co-alignment. Minimal rigid body rotations were observed during or immediately following attachment in high temperature (1100 K) simulations, which is attributed to enhanced diffusion at the particles' interface. However, rotation was eventually induced by {111} slip on planes parallel to the neck groove. These deformation modes led to the formation of single and multi-fold twins whose structures depended on the initial orientation of the particles. The driving force for {111} slip is attributed to high surface stresses near the intersection of low energy {111} facets in the neck region. The details of this twinning process were examined in detail using simulated trajectories, and the results reveal possible mechanisms for the nucleation and propagation of Shockley partials on consecutive planes. Deformation twinning was also observed in-situ using transmission electron microscopy, which resulted in the co-alignment of a set of the particles' {111} planes across their grain boundary and an increase in their dihedral angle. As a result, this constitutes the first detailed experimental observation of deformation twinning during nanoparticle coalescence, validating simulation results

  8. A parametric study for the generation of ion Bernstein modes from a discrete spectrum to a continuous one in the inner magnetosphere. II. Particle-in-cell simulations

    NASA Astrophysics Data System (ADS)

    Sun, Jicheng; Gao, Xinliang; Lu, Quanming; Chen, Lunjin; Tao, Xin; Wang, Shui

    2016-02-01

    In this paper, we perform one-dimensional particle-in-cell simulations to investigate the properties of perpendicular magnetosonic waves in a plasma system consisting of three components: cool electrons, cool protons, and tenuous ring distribution protons, where the waves are excited by the tenuous proton ring distribution. Consistent with the linear theory, the spectra of excited magnetosonic waves can change from discrete to continuous due to the overlapping of adjacent unstable wave modes. The increase of the proton to electron mass ratio, the ratio of the light speed to the Alfven speed, or the concentration of protons with a ring distribution tends to result in a continuous spectrum of magnetosonic waves, while the increase of the ring velocity of the tenuous proton ring distribution leads to a broader one, but with a discrete structure. Moreover, the energization of both cool electrons and protons and the scattering of ring distribution protons due to the excited magnetosonic waves are also observed in our simulations, which cannot be predicted by the linear theory. Besides, a thermalized proton ring distribution may lead to the further excitation of several lower discrete harmonics with their frequencies about several proton gyrofrequencies.

  9. Dislocation-Based Si-Nanodevices

    NASA Astrophysics Data System (ADS)

    Reiche, Manfred; Kittler, Martin; Buca, Dan; Hähnel, Angelika; Zhao, Qing-Tai; Mantl, Siegfried; Gösele, Ulrich

    2010-04-01

    The realization of defined dislocation networks by hydrophobic wafer bonding allows the electrical characterization of individual dislocations. The present paper investigates the properties of such dislocations in samples containing high dislocations densities down to only six dislocations. The current induced by a single dislocation is determined by extrapolation of the current measured for various dislocation densities. Based on our present and previously reported analyses the electronic properties of individual dislocations can be inferred. The investigations show that dislocations in the channel of metal-oxide-semiconductor field-effect transistors (MOSFETs) result in increasing drain currents even at low drain and gate voltages. Because a maximum increase of the current is obtained if a single dislocation is present in the channel, arrays of MOSFETs each containing only one dislocation could be realized on the nanometer scale. The distance of the dislocations can be well controlled by wafer bonding techniques.

  10. Materials genomics of thin film strain relaxation by misfit dislocations

    NASA Astrophysics Data System (ADS)

    Hull, R.; Parvaneh, H.; Andersen, D.; Bean, John C.

    2015-12-01

    We summarize the development and implementation of a "process simulator" for modeling thin film strain relaxation by injection of misfit dislocations. The process simulator, initially developed for GexSi1-x/Si(100) lattice-mismatched epitaxy, integrates elasticity and dislocation theory with experimental measurements of kinetic parameters describing dislocation nucleation, propagation, and interactions. This enables predictive simulation of the development of misfit dislocation arrays during growth and thermal annealing sequences. Further, in the spirit of the materials genome initiative, we show how once a relatively complete description is built for one materials system, extension to a related system may be implemented using a greatly reduced data set. We illustrate this concept by translation of the simulator for GexSi1-x/Si(100) epitaxy into predictive simulation for the GexSi1-x/Si(110) system (which has quite different dislocation microstructure and kinetics) using greatly reduced data sets for the latter system and incorporating data refinement methods to extract unknown kinetic parameters. This sets the platform for extension of these methods to a broader set of strained layer systems.

  11. Core structure, dislocation energy and Peierls stress for 1/3?11 0? edge dislocations with (0001) and {1 00} slip planes in α-Zr.

    SciTech Connect

    Voskoboinikov, Roman E; Osetskiy, Yury N; Bacon, David J

    2005-01-01

    Atomic-scale simulations of edge dislocations of the 1/3<11{bar 2}0> (0001) and 1/3<11{bar 2}0> {l_brace}1{bar 1}00{r_brace} slip systems have been carried out using a Finnis-Sinclair-type interatomic potential for {alpha}-zirconium. The distribution of atomic displacements in the dislocation core shows that in this model the edge dislocation in the basal plane dissociates into two Shockley partials whereas the dislocation in the prism plane remains undissociated. The effective core radius and core energy are estimated, and dislocation response to increasing applied shear strain is investigated. The core properties and the critical stress for dislocation glide (Peierls stress) depend sensitively on whether the core extends or not.

  12. A Discrete System Simulation Study in Scheduling and Resource Allocation for the John A. Burns School of Medicine Clinical Skills Center

    PubMed Central

    Oshiro Wong, Celeste M

    2015-01-01

    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. PMID:25821650

  13. A discrete system simulation study in scheduling and resource allocation for the John A. Burns School of Medicine Clinical Skills Center.

    PubMed

    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.

  14. Dislocation Structure and Mobility in hcp ^{4}He.

    PubMed

    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.

  15. Dislocation Structure and Mobility in hcp He4

    DOE PAGES

    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

  16. Thermally-Active Screw Dislocations in Si Nanowires and Nanotubes

    NASA Astrophysics Data System (ADS)

    Dumitrica, Traian; Xiong, Shiyun; Ma, Jihong; Volz, Sebastian

    2014-03-01

    New properties appear when nanomaterials contain dislocations. Understanding whether these features, which arise naturally during growth, are beneficial or problematic becomes essential for developing applications. Here we investigate 110 Si nanowire and nanotube structures containing an axial screw dislocation, as described by objective molecular dynamics coupled with the classical Tersoff potential. By means of direct nonequilibrium molecular dynamics simulations, we uncover significant reductions in thermal conductivity when nanostructures contain axial screw dislocations with closed and open cores. Analysis based on the atomistic Green function method reveals that in nanowires, the effect originates largely in the phonon-phonon scattering due to the enhanced anharmonicity introduced by highly distorted core region of the dislocation. In nanotubes, the inner surface compensates effectively for the missing core region. The uncovered effect can act in combination with other already known thermal conductivity limiting mechanisms, and thus can enable the further optimization of the figure of merit for a new family of complex thermoelectric nanomaterials.

  17. Surface-controlled dislocation multiplication in metal micropillars.

    PubMed

    Weinberger, Christopher R; Cai, Wei

    2008-09-23

    Understanding the plasticity and strength of crystalline materials in terms of the dynamics of microscopic defects has been a goal of materials research in the last 70 years. The size-dependent yield stress observed in recent experiments of submicrometer metallic pillars provides a unique opportunity to test our theoretical models, allowing the predictions from defect dynamics simulations to be directly compared with mechanical strength measurements. Although depletion of dislocations from submicrometer face-centered-cubic (FCC) pillars provides a plausible explanation of the observed size-effect, we predict multiplication of dislocations in body-centered-cubic (BCC) pillars through a series of molecular dynamics and dislocation dynamics simulations. Under the combined effects from the image stress and dislocation core structure, a dislocation nucleated from the surface of a BCC pillar generates one or more dislocations moving in the opposite direction before it exits from the surface. The process is repeatable so that a single nucleation event is able to produce a much larger amount of plastic deformation than that in FCC pillars. This self-multiplication mechanism suggests a need for a different explanation of the size dependence of yield stress in FCC and BCC pillars.

  18. Atomistically-informed Dislocation Dynamics in fcc Crystals

    SciTech Connect

    Martinez, E; Marian, J; Arsenlis, T; Victoria, M; Perlado, J M

    2006-09-06

    We develop a nodal dislocation dynamics (DD) model to simulate plastic processes in fcc crystals. The model explicitly accounts for all slip systems and Burgers vectors observed in fcc systems, including stacking faults and partial dislocations. We derive simple conservation rules that describe all partial dislocation interactions rigorously and allow us to model and quantify cross-slip processes, the structure and strength of dislocation junctions and the formation of fcc-specific structures such as stacking fault tetrahedra. The DD framework is built upon isotropic non-singular linear elasticity, and supports itself on information transmitted from the atomistic scale. In this fashion, connection between the meso and micro scales is attained self-consistently with core parameters fitted to atomistic data. We perform a series of targeted simulations to demonstrate the capabilities of the model, including dislocation reactions and dissociations and dislocation junction strength. Additionally we map the four-dimensional stress space relevant for cross-slip and relate our findings to the plastic behavior of monocrystalline fcc metals.

  19. Implicit integration methods for dislocation dynamics

    NASA Astrophysics Data System (ADS)

    Gardner, D. J.; Woodward, C. S.; Reynolds, D. R.; Hommes, G.; Aubry, S.; Arsenlis, A.

    2015-03-01

    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. 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.

  20. Implicit integration methods for dislocation dynamics

    DOE PAGES

    Gardner, D. J.; Woodward, C. S.; Reynolds, D. R.; ...

    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

  1. Implicit integration methods for dislocation dynamics

    SciTech Connect

    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.

  2. Patellar Dislocations and Reduction Procedure.

    PubMed

    Ramponi, Denise

    2016-01-01

    Acute patellar dislocations are a common injury occurring in adolescents involved in sports and dancing activities. This injury usually occurs when the knee is in full extension and sustains a valgus stress on the knee. The medial patellofemoral ligament is the medial restraint that assists in stabilizing the patella from lateral dislocations. The patella usually dislocates laterally and is usually not difficult to reduce after patient evaluation and prereduction radiographs. After postreduction radiographs confirm proper position of the patella postreduction and the absence of fractures, the patient is usually treated conservatively with initial immobilization, orthopedic referral, and physical therapy.

  3. Quenched dislocation enhanced supersolid ordering.

    PubMed

    Toner, John

    2008-01-25

    I show using Landau theory that quenched dislocations can facilitate the supersolid to normal solid transition, making it possible for the transition to occur even if it does not in a dislocation-free crystal. I make detailed predictions for the dependence of the supersolid to normal solid transition temperature T_{c}(L), superfluid density rho_{S}(T,L), and specific heat C(T,L) on temperature T and dislocation spacing L, all of which can be tested against experiments. The results should also be applicable to an enormous variety of other systems, including, e.g., ferromagnets.

  4. 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.

  5. Pediatric complex divergent elbow dislocation.

    PubMed

    van Wagenberg, Jan-Maarten F; van Huijstee, Pieter J; Verhofstad, Michiel H J

    2011-01-01

    A divergent dislocation of the elbow is a very rare injury, and only a few cases have been described in the literature. It is characterized as a dorsal dislocation of the ulnohumeral joint combined with a lateral dislocation of the proximal radius. All three articulations of the elbow joint are involved. Like in our case, it can be accompanied by an avulsion fracture of the coronoid and a distal radius fracture. For correct understanding of the injury, proper radiographic studies are imperative. In contrast to some earlier reports that advise a conservative approach, we performed a very aggressive operative treatment. To ensure anatomic reconstruction of the elbow, surgical exposure of the various injuries was performed first. After gross reduction of the joint dislocation, definitive osteosynthesis of the distal radius fracture was performed. Subsequently, the coronoid process and lateral collateral ligament could be repaired anatomically, improving the stability of the elbow. An uneventful recovery with excellent elbow motion and stability was achieved.

  6. Simulations of light scattering spectra of a nanoshell on plane interface based on the discrete sources method

    NASA Astrophysics Data System (ADS)

    Eremina, Elena; Eremin, Yuri; Wriedt, Thomas

    2006-11-01

    The resonance properties of nanoshells are of great interest in nanosensing applications such as surface enhanced Raman scattering or biological sensing. In this paper the discrete sources method has been applied to analyze the spectrum of evanescent light scattering from a nanoshell particle deposited near a plane surface. Based on the rigorous theoretical model, which allows to take into account all features of the scattering problem as: medium with frequency dispersion, presence of the interface, the objective aperture and its location and core-shell asphericity, the scattering spectrum of nanoshells was calculated. The dependence of the local nanoshell spectral density behavior on its properties is discussed.

  7. Dislocation engineering in SiGe heteroepitaxial films on patterned Si (001) substrates

    NASA Astrophysics Data System (ADS)

    Gatti, R.; Boioli, F.; Grydlik, M.; Brehm, M.; Groiss, H.; Glaser, M.; Montalenti, F.; Fromherz, T.; Schäffler, F.; Miglio, Leo

    2011-03-01

    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 Si0.7Ge0.3 films. These were grown by molecular beam epitaxy on a Si(001) substrate patterned with periodic arrays of selectively etched {111}-terminated trenches.

  8. Dislocation engineering in SiGe heteroepitaxial films on patterned Si (001) substrates

    SciTech Connect

    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.

  9. 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.

  10. Dislocation sources in ordered intermetallics

    SciTech Connect

    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.

  11. An accelerated algorithm for discrete stochastic simulation of reaction–diffusion systems using gradient-based diffusion and tau-leaping

    PubMed Central

    Koh, Wonryull; Blackwell, Kim T.

    2011-01-01

    Stochastic simulation of reaction–diffusion systems enables the investigation of stochastic events arising from the small numbers and heterogeneous distribution of molecular species in biological cells. Stochastic variations in intracellular microdomains and in diffusional gradients play a significant part in the spatiotemporal activity and behavior of cells. Although an exact stochastic simulation that simulates every individual reaction and diffusion event gives a most accurate trajectory of the system's state over time, it can be too slow for many practical applications. We present an accelerated algorithm for discrete stochastic simulation of reaction–diffusion systems designed to improve the speed of simulation by reducing the number of time-steps required to complete a simulation run. This method is unique in that it employs two strategies that have not been incorporated in existing spatial stochastic simulation algorithms. First, diffusive transfers between neighboring subvolumes are based on concentration gradients. This treatment necessitates sampling of only the net or observed diffusion events from higher to lower concentration gradients rather than sampling all diffusion events regardless of local concentration gradients. Second, we extend the non-negative Poisson tau-leaping method that was originally developed for speeding up nonspatial or homogeneous stochastic simulation algorithms. This method calculates each leap time in a unified step for both reaction and diffusion processes while satisfying the leap condition that the propensities do not change appreciably during the leap and ensuring that leaping does not cause molecular populations to become negative. Numerical results are presented that illustrate the improvement in simulation speed achieved by incorporating these two new strategies. PMID:21513371

  12. On the hierarchy of interfacial dislocation structure

    NASA Astrophysics Data System (ADS)

    Balluffi, R. W.; Olson, G. B.

    1985-04-01

    Many different types of dislocations have been defined in dislocation models for grain boundaries and interphase boundaries. It is emphasized that there is no unique dislocation model for a boundary, and that the formal dislocation content depends upon the choice of the lattice correspondence relating the adjoining lattices. However, it is concluded that no problems of real physical significance arise from this lack of uniqueness. “Best≓, or most useful, descriptions often exist, and these are discussed. A hierarchy consisting of four different types of interfacial dislocations may be distinguished, which is useful in describing the dislocation content of interfaces. These entities are termed: (1) primary interfacial dislocations; (2) secondary interfacial dislocations; (3) coherency interfacial dislocations; and (4) translational interfacial dislocations. While there may be a lack of agreement on terminology in the literature, it is believed that these dislocation types are distinguishable and play unique roles in useful dislocation models for interfaces. Detailed descriptions of these dislocation types are given, and actual examples in real interfaces are presented. It is concluded that dislocation descriptions of interface structures become of purely formal significance in the limit of fully incoherent interfaces since the cores are then delocalized. The utility of various dislocation descriptions therefore depends on the degree to which various types of local coherency exist.

  13. Electrical characterization of dislocations in gallium nitride using advanced scanning probe techniques

    NASA Astrophysics Data System (ADS)

    Simpkins, Blake Shelley Ginsberg

    GaN-based materials are promising for high speed and power applications such as amplifier and communications circuits. Ga, In, and AIN-based alloys span a wide optical range (2--6.1 eV) and exhibit strong polarizations making them useful in many devices; however, films are highly defective (˜10 8 dislocations cm-2) due to lack of suitable substrates. Thus, nanoscale electronic characterization of these dislocations is critical for device and growth optimization. Scanning probe techniques enable characterization at length-scales unattainable by conventional techniques. First, scanning Kelvin probe microscopy (SKPM) was used to image surface potential variations due to charged dislocations in HVPE-grown GaN. The film's structural evolution "with thickness was monitored showing a decrease in dislocation density, likely through dislocation reaction. Numerical simulations were used to investigate tip-size effects when imaging highly localized (tens of nm) potential variations indicating that measured dislocation induced potential features in GaN can be much smaller (˜80%) than true variations. Next, capacitance variations in MBE-grown HFETs, due to dislocations-induced carrier depletion, were imaged with scanning capacitance microscopy (SCM). The distribution of these charged centers was correlated with buffer schemes showing that an AIN buffer leads to pseudomorphic (2D) nucleation and randomly distributed misfit dislocations while deposition directly on SiC results in island (3D) nucleation and a domain structure with dislocations grouped at domain boundaries. Hall measurements and numerical simulations were also carried out to further study the implications of these microstructures. Numerical results indicated that randomly distributed dislocations deplete a larger fraction of free carriers than the same density of grouped dislocations and correlated favorably with Hall results. Correlated SKPM and conductive AFM (C-AFM) measurements were then used to study

  14. Effects of Temperature on Structure and Mobility of the <100> Edge Dislocation in Body-Centred Cubic Iron

    SciTech Connect

    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.

  15. Dislocation Substructure in the Cold-Rolled Ni-20 Mass Pct Cr Alloy Analyzed by X-ray Diffraction, Positron Annihilation Lifetime, and Transmission Electron Microscopy

    NASA Astrophysics Data System (ADS)

    Yonemura, Mitsuharu; Inoue, Koji

    2016-12-01

    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.

  16. Atomic-scale investigation of point defects and hydrogen-solute atmospheres on the edge dislocation mobility in alpha iron

    NASA Astrophysics Data System (ADS)

    Bhatia, M. A.; Groh, S.; Solanki, K. N.

    2014-08-01

    In this study, we present atomistic mechanisms of 1/2 [111](1 1 ¯0) edge dislocation interactions with point defects (hydrogen and vacancies) and hydrogen solute atmospheres in body centered cubic (bcc) iron. In metals such as iron, increases in hydrogen concentration can increase dislocation mobility and/or cleavage-type decohesion. Here, we first investigate the dislocation mobility in the presence of various point defects, i.e., change in the frictional stress as the edge dislocation interacts with (a) vacancy, (b) substitutional hydrogen, (c) one substitutional and one interstitial hydrogen, (d) interstitial hydrogen, (e) vacancy and interstitial hydrogen, and (f) two interstitial hydrogen. Second, we examine the role of a hydrogen-solute atmosphere on the rate of local dislocation velocity. The edge dislocation simulation with a vacancy in the compression side of the dislocation and an interstitial hydrogen atom at the tension side exhibit the strongest mechanical response, suggesting a higher potential barrier and hence, the higher frictional stress (i.e., ˜83% higher than the pure iron Peierls stress). In the case of a dislocation interacting with a vacancy on the compressive side, the vacancy binds with the edge dislocation, resulting in an increase in the friction stress of about 28% when compared with the Peierls stress of an edge dislocation in pure iron. Furthermore, as the applied strain increases, the vacancy migrates through a dislocation transportation mechanism by attaining a velocity of the same order as the dislocation velocity. For the case of the edge dislocation interacting with interstitial hydrogen on the tension side, the hydrogen atom jumps through one layer perpendicular to the glide plane during the pinning-unpinning process. Finally, our simulation of dislocation interactions with hydrogen show first an increase in the local dislocation velocity followed by a pinning of the dislocation core in the atmosphere, resulting in resistance

  17. Symplectic partitioned Runge-Kutta method based on the eighth-order nearly analytic discrete operator and its wavefield simulations

    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

  18. Towards an integrated numerical simulator for crack-seal vein microstructure: Coupling phase-field with the Discrete Element Method

    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

  19. Reply to comment by Chen et al. on "Controls on the size and geometry of landslides: Insights from discrete element numerical simulations"

    NASA Astrophysics Data System (ADS)

    Aharonov, Einat; Katz, Oded; Morgan, Julia K.; Dugan, Brandon

    2016-01-01

    Chen et al.'s comment presents limit equilibrium (LE) calculations of slope stability, which yield different landslide geometries compared with those obtained by Katz et al. (2014) using the Discrete Element Method (DEM). Previous work, however, has demonstrated excellent agreement in the slide geometries and sizes obtained by DEM vs. those obtained by limit analysis, thereby lending confidence to DEM and to limit analysis as methods to study slope instability and geometry. We suggest three reasons why the LE results may differ from DEM: (1) LE is a static method, which seeks a single failure surface to predict slope stability. Although it captures well the average slope conditions, the details of the stress distribution may be inaccurate. (2) DEM is a dynamic method that holistically simulates the evolution of stress and strain. Thus it is better suited to simulate far from equilibrium situations, such as overly steep slopes with FS < 1, which have strong dynamic responses. (3) The geometries of the slides presented by Chen et al. appear to be constrained by the domain size. We expect that a larger simulation domain may allow exploration of additional slide geometries, potentially with better correspondence with those of the DEM simulations.

  20. 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.

  1. Towards an unconditionally stable numerical scheme for continuum dislocation transport

    NASA Astrophysics Data System (ADS)

    Hernández, H.; Massart, T. J.; Peerlings, R. H. J.; Geers, M. G. D.

    2015-12-01

    Recent developments in plasticity modeling for crystalline materials are based on dislocations transport models, formulated for computational efficiency in terms of their densities. This leads to sets of coupled partial differential equations in a continuum description involving diffusion and convection-like processes combined with non-linearity. The properties of these equations cause the most traditional numerical methods to fail when applied to solve them. Therefore, dedicated stabilization techniques must be developed in order to obtain physically meaningful and numerically stable approximations. The objective of this paper is to present a dedicated stabilization technique and to apply it to a system of dislocation transport equations in one dimension. This stabilization technique, based on coefficient perturbations, successfully provides unconditional stability with respect to the spatial discretization. Several of its favorable characteristics are discussed, providing evidence of its versatility and effectiveness through a thorough numerical assessment.

  2. Tight gas reservoir simulation: Modeling discrete irregular strata-bound fracture network flow, including dynamic recharge from the matrix

    SciTech Connect

    McKoy, M.L., Sams, W.N.

    1997-10-01

    The US Department of Energy, Federal Energy Technology Center, has sponsored a project to simulate the behavior of tight, fractured, strata-bound gas reservoirs that arise from irregular discontinuous, or clustered networks of fractures. New FORTRAN codes have been developed to generate fracture networks, or simulate reservoir drainage/recharge, and to plot the fracture networks and reservoirs pressures. Ancillary codes assist with raw data analysis.

  3. Biomechanical analysis of the mechanism of elbow fracture-dislocations by compression force.

    PubMed

    Wake, Hirofumi; Hashizume, Hiroyuki; Nishida, Keiichiro; Inoue, Hajime; Nagayama, Noriyuki

    2004-01-01

    Fracture-dislocations of the coronoid and olecranon were produced experimentally, and their onset mechanisms were analyzed to clarify the effects of compression force on the coronoid and olecranon. The study used two-dimensional finite element method (2D-FEM) simulations and static loading experiments. The latter applied axial force distally to 40 cadaveric elbows. Posterior fracture-dislocations occurred between 15 degrees of extension and 30 degrees of flexion, anterior or posterior fracture-dislocations at 60 degrees, and only anterior fracture-dislocations at 90 degrees. Injuries were mainly to anterior or posterior support structures. The 2D-FEM simulations showed that the stress concentration areas moved from the coronoid process to the olecranon as position changed from extension to flexion. The very high frequency of concurrent fracture-dislocations of radial head or neck in the current study indicated that the radial head may also function as a stabilizer in the anterior support system.

  4. Dislocation emission from a three-dimensional crack -- A large-scale molecular dynamics study

    SciTech Connect

    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.

  5. Mechanisms and rate of dislocation nucleation in aluminum-copper alloys near Guinier-Preston zones

    NASA Astrophysics Data System (ADS)

    Bryukhanov, I. A.; Larin, A. V.

    2016-12-01

    This article is devoted to a molecular dynamics simulation study of partial dislocation loop nucleation with respect to its mechanism and rate, and its propagation process under high shear stress in aluminum-copper alloys. The mechanisms of dislocation nucleation near Guinier-Preston (GP) zones of various diameters and concentrations have been analyzed. Dislocation nucleation rates near plain GP Cu-zones with diameters of 3.5, 7.5, and 13.5 nm and at various concentrations have been calculated using the mean lifetime method with temperatures in range of 100 and 700 K. It has been found that depending on the temperature and applied stress, the dislocation can nucleate either from the edge, or from the plain area of a GP zone. The dislocation nucleation is preceded by a generation of defect clusters that are formed due to local opposite atomic shifts in two adjacent (111) planes by the half-length of a Burgers vector of a partial dislocation. The expansion of a partial dislocation loop can be accompanied by the formation of twins via a shift of the atoms in the internal region of the loop. The twin velocity along the direction of the partial dislocation Burgers vector inside the loop can achieve longitudinal sound speed. The speeds of the edge and screw segments of a partial dislocation loop as a function of a shear stress component along the Burgers vector have been estimated. The latter seems to be limited by the shear sound speed.

  6. Thermal effects in dislocation theory

    NASA Astrophysics Data System (ADS)

    Langer, J. S.

    2016-12-01

    The mechanical behaviors of polycrystalline solids are determined by the interplay between phenomena governed by two different thermodynamic temperatures: the configurational effective temperature that controls the density of dislocations, and the ordinary kinetic-vibrational temperature that controls activated depinning mechanisms and thus deformation rates. This paper contains a review of the effective-temperature theory and its relation to conventional dislocation theories. It includes a simple illustration of how these two thermal effects can combine to produce a predictive theory of spatial heterogeneities such as shear-banding instabilities. Its main message is a plea that conventional dislocation theories be reformulated in a thermodynamically consistent way so that the vast array of observed behaviors can be understood systematically.

  7. Predicting dislocation climb and creep from explicit atomistic details.

    PubMed

    Kabir, Mukul; Lau, Timothy T; Rodney, David; Yip, Sidney; Van Vliet, Krystyn J

    2010-08-27

    Here we report kinetic Monte Carlo simulations of dislocation climb in heavily deformed, body-centered cubic iron comprising a supersaturation of vacancies. This approach explicitly incorporates the effect of nonlinear vacancy-dislocation interaction on vacancy migration barriers as determined from atomistic calculations, and enables observations of diffusivity and climb over time scales and temperatures relevant to power-law creep. By capturing the underlying microscopic physics, the calculated stress exponents for steady-state creep rates agree quantitatively with the experimentally measured range, and qualitatively with the stress dependence of creep activation energies.

  8. Hybrid Upwind Discretization for the Implicit Simulation of Three-Phase Coupled Flow and Transport with Gravity

    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.

  9. Discrete Fracture Network Modeling and Simulation of Subsurface Transport for the Topopah Springs and Lava Flow Aquifers at Pahute Mesa, FY 15 Progress Report

    SciTech Connect

    Makedonska, Nataliia; Kwicklis, Edward Michael; Birdsell, Kay Hanson; Harrod, Jeremy Ashcraft; Karra, Satish

    2016-10-18

    This progress report for fiscal year 2015 (FY15) describes the development of discrete fracture network (DFN) models for Pahute Mesa. DFN models will be used to upscale parameters for simulations of subsurface flow and transport in fractured media in Pahute Mesa. The research focuses on modeling of groundwater flow and contaminant transport using DFNs generated according to fracture characteristics observed in the Topopah Spring Aquifer (TSA) and the Lava Flow Aquifer (LFA). This work will improve the representation of radionuclide transport processes in large-scale, regulatory-focused models with a view to reduce pessimistic bounding approximations and provide more realistic contaminant boundary calculations that can be used to describe the future extent of contaminated groundwater. Our goal is to refine a modeling approach that can translate parameters to larger-scale models that account for local-scale flow and transport processes, which tend to attenuate migration.

  10. Direct discrete simulation of the kinetic Landau-Fokker-Planck equation with an alternating external electromagnetic field

    SciTech Connect

    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.

  11. 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.

  12. Efficient solution of Poisson's equation using discrete variable representation basis sets for Car-Parrinello ab initio molecular dynamics simulations with cluster boundary conditions

    NASA Astrophysics Data System (ADS)

    Lee, Hee-Seung; Tuckerman, Mark E.

    2008-12-01

    An efficient computational approach to perform Car-Parrinello ab initio molecular dynamics (CPAIMD) simulations under cluster (free) boundary conditions is presented. The general approach builds upon a recent real-space CPAIMD formalism using discrete variable representation (DVR) basis sets [Y. Liu et al., Phys. Rev. B 12, 125110 (2003); H.-S. Lee and M. E. Tuckerman, J. Phys. Chem. A 110, 5549 (2006)]. In order to satisfy cluster boundary conditions, a DVR based on sinc functions is utilized to expand the Kohn-Sham orbitals and electron density. Poisson's equation is solved in order to calculate the Hartree potential via an integral representation of the 1/r singularity. Excellent convergence properties are achieved with respect to the number of grid points (or DVR functions) and the size of the simulation cell. A straightforward implementation of the present approach leads to near linear scaling [O(N4/3)] of the computational cost with respect to the system size (N) for the solution of Poisson's equation. The accuracy and stability of CPAIMD simulations based on sinc DVR are tested for a model problem as well as for N2 and a water dimer.

  13. Efficient solution of Poisson's equation using discrete variable representation basis sets for Car-Parrinello ab initio molecular dynamics simulations with cluster boundary conditions.

    PubMed

    Lee, Hee-Seung; Tuckerman, Mark E

    2008-12-14

    An efficient computational approach to perform Car-Parrinello ab initio molecular dynamics (CPAIMD) simulations under cluster (free) boundary conditions is presented. The general approach builds upon a recent real-space CPAIMD formalism using discrete variable representation (DVR) basis sets [Y. Liu et al., Phys. Rev. B 12, 125110 (2003); H.-S. Lee and M. E. Tuckerman, J. Phys. Chem. A 110, 5549 (2006)]. In order to satisfy cluster boundary conditions, a DVR based on sinc functions is utilized to expand the Kohn-Sham orbitals and electron density. Poisson's equation is solved in order to calculate the Hartree potential via an integral representation of the 1/r singularity. Excellent convergence properties are achieved with respect to the number of grid points (or DVR functions) and the size of the simulation cell. A straightforward implementation of the present approach leads to near linear scaling [O(N(4/3))] of the computational cost with respect to the system size (N) for the solution of Poisson's equation. The accuracy and stability of CPAIMD simulations based on sinc DVR are tested for a model problem as well as for N(2) and a water dimer.

  14. 3D Dynamic Rupture process ans Near Source Ground Motion Simulation Using the Discrete Element Method: Application to the 1999 Chi-chi and 2000 Tottori Earthquakes

    NASA Astrophysics Data System (ADS)

    Dalguer Gudiel, L. A.; Irikura, K.

    2001-12-01

    We performed a 3D model to simulate the dynamic rupture of a pre-existing fault and near-source ground motion of actual earthquakes solving the elastodynamic equation of motion using the 3D Discrete Element Method (DEM). The DEM is widely employed in engineering to designate lumped mass models in a truss arrangement, as opposed to FEM (Finite Element) models that may also consist of lumped masses, but normally require to mount a full stiffness matrix for response determination. The term has also been used for models of solids consisting of assemblies of discrete elements, such as spheres in elastic contact, employed in the analysis of perforation or penetration of concrete or rock. It should be noted that the designation Lattice Models, common in Physics, may be more adequate, although it omits reference to a fundamental property of the approach, which is the lumped-mass representation. In the present DEM formulation, the method models any orthotropic elastic solid. It is constructed by a three dimensional periodic truss-like structures using cubic elements that consists of lumping masses in nodal points, which are interconnected by unidimensional elements. The method was previously used in 2D to simulate in a simplified way the 1999 Chi-chi (Taiwan) earthquake (Dalguer et. al., 2000). Now the method was extended to resolve 3D problems. We apply the model to simulate the dynamic rupture process and near source ground motion of the 1999 Chi-chi (Taiwan) and the 2000 Tottori (Japan) earthquakes. The attractive feature in the problem under consideration is the possibility of introducing internal cracks or fractures with little computational effort and without increasing the number of degrees of freedom. For the 3D dynamic spontaneous rupture simulation of these eartquakes we need to know: the geometry of the fault, the initial stress distribution along the fault, the stress drop distribution, the strength of the fault to break and the critical slip (because slip

  15. Simulation of the interaction between discrete breathers of various types in a Pt{sub 3}Al crystal nanofiber

    SciTech Connect

    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.

  16. Optimal Use of Data in Parallel Tempering Simulations for the Construction of Discrete-State Markov Models of Biomolecular Dynamics

    SciTech Connect

    Prinz, Jan-Hendrik; Chondera, John D; Pande, Vijay S; Swope, William C; Smith, Jeremy C; Noe, F

    2011-01-01

    Parallel tempering (PT) molecular dynamics simulations have been extensively investigated as a means of efficient sampling of the configurations of biomolecular systems. Recent work has demonstrated how the short physical trajectories generated in PT simulations of biomolecules can be used to construct the Markov models describing biomolecular dynamics at each simulated temperature. While this approach describes the temperature-dependent kinetics, it does not make optimal use of all available PT data, instead estimating the rates at a given temperature using only data from that temperature. This can be problematic, as some relevant transitions or states may not be sufficiently sampled at the temperature of interest, but might be readily sampled at nearby temperatures. Further, the comparison of temperature-dependent properties can suffer from the false assumption that data collected from different temperatures are uncorrelated. We propose here a strategy in which, by a simple modification of the PT protocol, the harvested trajectories can be reweighted, permitting data from all temperatures to contribute to the estimated kinetic model. The method reduces the statistical uncertainty in the kinetic model relative to the single temperature approach and provides estimates of transition probabilities even for transitions not observed at the temperature of interest. Further, the method allows the kinetics to be estimated at temperatures other than those at which simulations were run. We illustrate this method by applying it to the generation of a Markov model of the conformational dynamics of the solvated terminally blocked alanine peptide.

  17. Role of molecule flexibility on the nucleation of dislocations in molecular crystals

    NASA Astrophysics Data System (ADS)

    Munday, Lynn B.; Mitchell, Robert L.; Knap, Jaroslaw; Chung, Peter W.

    2013-10-01

    We show that a molecule's flexibility described by changes to its conformation and orientation during deformation is vital for the proper representation of dislocation nucleation in molecular crystals. This is shown for the molecular crystal hexahydro-1,3,5-trinitro-s-triazine (RDX) by comparing direct atomistic simulations to two alternate forms of a continuum dislocation nucleation model for a crack tip loaded in pure shear. The atomistic simulations show the emission of partial dislocations. These are compared to continuum dislocation nucleation models based on generalized stacking fault (GSF) energy surfaces where the molecules are allowed to be either rigid or flexible. The rigid molecules are unable to represent the partial dislocations whereas the flexible molecules agree with the direct atomistic model to within 17% of the stress intensity factor for emission of the first partial dislocation and to within 1% for the second partial. This agreement first indicates that the molecule flexibility serves a critical role in the ductile behavior of the molecular crystal and, second, the continuum dislocation nucleation model represents the correct atomistic behavior, showing two partial dislocations connected by a stacking fault, when parameterized with GSF energy surfaces that account for the molecule flexibility.

  18. Study on the usage of a commercial software (Comsol-Multiphysics®) for dislocation multiplication model

    NASA Astrophysics Data System (ADS)

    Gallien, B.; Albaric, M.; Duffar, T.; Kakimoto, K.; M'Hamdi, M.

    2017-01-01

    Elaboration of silicon ingots for photovoltaic application in Directional Solidification furnace leads to formation of dislocations mainly due to thermoelastic stresses, which impact photovoltaic conversion rate. Several research teams have created numerical simulation models using home-made software in order to study dislocation multiplication and predict the dislocation density and residual stresses inside ingots after elaboration. In this study, the commercial software Comsol-Multiphysics® is used to calculate the evolution of dislocation density during the ingot solidification and cooling. Thermo-elastic stress, due to temperature field inside the ingot during elaboration, is linked to the evolution of the dislocation density by the Alexander and Haasen model (A&H model). The purpose of this study is to show relevance of commercial software to predict dislocation density in ingots. In a first approach, A&H physical model is introduced for a 2D axisymmetric geometry. After a short introduction, modification of Comsol® software is presented in order to include A&H equations. This numerical model calculates dislocation density and plastic stress continuously during ingot solidification and cooling. Results of this model are then compared to home-made simulation created by the teams at Kyushu university and NTNU. Results are also compared to characterization of a silicon ingot elaborated in a gradient freeze furnace. Both of these comparisons shows the relevance of using a commercial code, as Comsol®, to predict dislocations multiplication in a silicon ingot during elaboration.

  19. Hydrogen-vacancy-dislocation interactions in α-Fe

    NASA Astrophysics Data System (ADS)

    Tehranchi, A.; Zhang, X.; Lu, G.; Curtin, W. A.

    2017-02-01

    Atomistic simulations of the interactions between dislocations, hydrogen atoms, and vacancies are studied to assess the viability of a recently proposed mechanism for the formation of nanoscale voids in Fe-based steels in the presence of hydrogen. Quantum-mechanics/molecular-mechanics method calculations confirm molecular statics simulations based on embedded atom method (EAM) potential showing that individual vacancies on the compressive side of an edge dislocation can be transported with the dislocation as it glides. Molecular dynamics simulations based on EAM potential then show, however, that vacancy clusters in the glide plane of an approaching dislocation are annihilated or reduced in size by the creation of a double-jog/climb process that is driven by the huge reduction in energy accompanying vacancy annihilation. The effectiveness of annihilation/reduction processes is not reduced by the presence of hydrogen in the vacancy clusters because typical V-H cluster binding energies are much lower than the vacancy formation energy, except at very high hydrogen content in the cluster. Analysis of a range of configurations indicates that hydrogen plays no special role in stabilizing nanovoids against jog formation processes that shrink voids. Experimental observations of nanovoids on the fracture surfaces of steels must be due to as-yet undetermined processes.

  20. A discrete time-space geography for epidemiology: from mixing groups to pockets of local order in pandemic simulations.

    PubMed

    Holm, Einar; Timpka, Toomas

    2007-01-01

    The World Health Organization urges all nations to develop and maintain national influenza preparedness plans. Important components of such plans are forecasts of morbidity and mortality based on local social and geographic conditions. Most methodologies for simulations of epidemic outbreaks are implicitly based on the assumption that the frequency and duration of social contacts that lead to disease transmission is affected by geography, i.e. the spatial distribution of physical meeting places. In order to increase the effectiveness of the present methods for simulation of infectious disease outbreaks, the aim of this study is to examine two social geographic issues related to such models. We display how the social geographic characteristics of mixing networks, in particular when these significantly deviate from the random-mixing norm, can be represented in order to enhance the understanding and prediction of epidemic patterns in light of a possible future destructive influenza pandemic. We conclude that social geography, social networks and simulation models of directly transmitted infectious diseases are fundamentally linked.

  1. 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

  2. Simulation of a field scale tritium tracer experiment in a fractured, weathered shale using discrete-fracture/matrix-diffusion and equivalent porous medium models

    SciTech Connect

    Stafford, Paige 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, αL, of 0.8 meters for the 2D simulations was used. To fit the transverse spreading, a transverse dispersivity coefficient, αT, of 0.8 to 0.08 meters was used indicating an αLT 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.

  3. Budget Impact Analysis of Switching to Digital Mammography in a Population-Based Breast Cancer Screening Program: A Discrete Event Simulation Model

    PubMed Central

    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

  4. Using discrete event simulation to compare the performance of family health unit and primary health care centre organizational models in Portugal

    PubMed Central

    2011-01-01

    Background Recent reforms in Portugal aimed at strengthening the role of the primary care system, in order to improve the quality of the health care system. Since 2006 new policies aiming to change the organization, incentive structures and funding of the primary health care sector were designed, promoting the evolution of traditional primary health care centres (PHCCs) into a new type of organizational unit - family health units (FHUs). This study aimed to compare performances of PHCC and FHU organizational models and to assess the potential gains from converting PHCCs into FHUs. Methods Stochastic discrete event simulation models for the two types of organizational models were designed and implemented using Simul8 software. These models were applied to data from nineteen primary care units in three municipalities of the Greater Lisbon area. Results The conversion of PHCCs into FHUs seems to have the potential to generate substantial improvements in productivity and accessibility, while not having a significant impact on costs. This conversion might entail a 45% reduction in the average number of days required to obtain a medical appointment and a 7% and 9% increase in the average number of medical and nursing consultations, respectively. Conclusions Reorganization of PHCC into FHUs might increase accessibility of patients to services and efficiency in the provision of primary care services. PMID:21999336

  5. Particle-laden interfaces: direct calculation of interfacial stress from a discrete particle simulation of a pendant drop

    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).

  6. Irradiation swelling behavior and its dependence on temperature, dose rate and dislocation structure evolution

    SciTech Connect

    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.

  7. 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.

  8. 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.

  9. Trapping of hydrogen and helium at an {110}<111> edge dislocation in tungsten

    NASA Astrophysics Data System (ADS)

    Xie, Hongxian; Xu, Ke; Lu, Guang-Hong; Yu, Tao; Yin, Fuxing

    2017-02-01

    We have performed an atomistic simulation to investigate energetics and dynamic behaviour of hydrogen (H) and helium (He) at an {110}<111> edge dislocation in tungsten (W). The edge dislocation is shown to attract H/He at the tensile stress region according to the negative interaction energy of H/He at the tensile stress region, which implies that the dislocation is energetically beneficial to accommodate both H and He. Dynamically both H and He are easy to diffuse into the dislocation core, indicating the 'down-hill' diffusion due to the presence of the dislocation serving as a trapping center for both H and He. Further, He exhibits much lower interaction energy and much faster diffusion into the dislocation core region as compared with H owing to the close shell electronic structure of He. The results suggest the edge dislocation as a trapping center facilitates the H/He accumulation, contributing to the understanding the role of the dislocation on the H/He accumulation and bubble formation in W.

  10. 3D discrete angiogenesis dynamic model and stochastic simulation for the assessment of blood perfusion coefficient and impact on heat transfer between nanoparticles and malignant tumors.

    PubMed

    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.

  11. The Stochastic-Deterministic Transition in Discrete Fracture Network Models and its Implementation in a Safety Assessment Application by Means of Conditional Simulation

    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

  12. Simultaneous shoulder and elbow dislocation.

    PubMed

    Cobanoğlu, Mutlu; Yumrukcal, Feridun; Karataş, Cengiz; Duygun, Fatih

    2014-05-23

    Ipsilateral shoulder and elbow dislocation is very rare and only six articles are present in the literature mentioning this kind of a complex injury. With this presentation we aim to emphasise the importance of assessing the adjacent joints in patients with trauma in order not to miss any accompanying pathologies. We report a case of a 43-year-old female patient with ipsilateral right shoulder and elbow dislocation treated conservatively. The patient reported elbow pain when first admitted to emergency service but she was diagnosed with simultaneous ipsilateral shoulder and elbow injury and treated conservatively. As a more painful pathology may mask the additional ones, one should hasten to help before performing a complete evaluation. Any harm caused to the patient due to this reason would not be a complication but a malpractice.

  13. Simultaneous shoulder and elbow dislocation

    PubMed Central

    Çobanoğlu, Mutlu; Yumrukcal, Feridun; Karataş, Cengiz; Duygun, Fatih

    2014-01-01

    Ipsilateral shoulder and elbow dislocation is very rare and only six articles are present in the literature mentioning this kind of a complex injury. With this presentation we aim to emphasise the importance of assessing the adjacent joints in patients with trauma in order not to miss any accompanying pathologies. We report a case of a 43-year-old female patient with ipsilateral right shoulder and elbow dislocation treated conservatively. The patient reported elbow pain when first admitted to emergency service but she was diagnosed with simultaneous ipsilateral shoulder and elbow injury and treated conservatively. As a more painful pathology may mask the additional ones, one should hasten to help before performing a complete evaluation. Any harm caused to the patient due to this reason would not be a complication but a malpractice. PMID:24859563

  14. [Arthrography in congenital hip dislocation].

    PubMed

    Sipukhin, Ia M; Bazlova, E S; Cheberiak, N V

    1992-01-01

    The paper is concerned with the results of contrast arthrography in 73 children with hip joint dysplasia, among which true dislocations prevailed (70 patients). In addition to bone alterations, arthrography revealed various soft tissue changes like hypertrophy and deformity of limbus, soft tissue interposition, separation of the articular sac with the presence of an isthmus, disintegration of articular cartilages. These findings are used to define indications for surgical intervention as well as for planning the area of operation.

  15. Core properties and mobility of the basal screw dislocation in wurtzite GaN: a density functional theory study

    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.

  16. ''The Incubation Period for Void Swelling and its Dependence on Temperature, Dose Rate, and Dislocation Structure Evolution''

    SciTech Connect

    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.

  17. Large Eddy Simulation of Bubbly Flow and Slag Layer Behavior in Ladle with Discrete Phase Model (DPM)-Volume of Fluid (VOF) Coupled Model

    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.

  18. [Fertility behavior in Quebec, family allowances, and taxes: results and simulations with a discrete choice model for the years 1975-1987].

    PubMed

    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)

  19. Fracture size and transmissivity correlations: Implications for transport simulations in sparse three-dimensional discrete fracture networks following a truncated power law distribution of fracture size

    SciTech Connect

    Hyman, Jeffrey De'Haven; Aldrich, Garrett Allen; Viswanathan, Hari S.; Makedonska, Nataliia; Karra, Satish

    2016-08-01

    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 so 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.

  20. Comparison of the lattice Boltzmann equation and discrete unified gas-kinetic scheme methods for direct numerical simulation of decaying turbulent flows.

    PubMed

    Wang, Peng; Wang, Lian-Ping; Guo, Zhaoli

    2016-10-01

    The main objective of this work is to perform a detailed comparison of the lattice Boltzmann equation (LBE) and the recently developed discrete unified gas-kinetic scheme (DUGKS) methods for direct numerical simulation (DNS) of the decaying homogeneous isotropic turbulence and the Kida vortex flow in a periodic box. The flow fields and key statistical quantities computed by both methods are compared with those from the pseudospectral method at both low and moderate Reynolds numbers. The results show that the LBE is more accurate and efficient than the DUGKS, but the latter has a superior numerical stability, particularly for high Reynolds number flows. In addition, we conclude that the DUGKS can adequately resolve the flow when the minimum spatial resolution parameter k_{max}η>3, where k_{max} is the maximum resolved wave number and η is the flow Kolmogorov length. This resolution requirement can be contrasted with the requirements of k_{max}η>1 for the pseudospectral method and k_{max}η>2 for the LBE. It should be emphasized that although more validations should be conducted before the DUGKS can be called a viable tool for DNS of turbulent flows, the present work contributes to the overall assessment of the DUGKS, and it provides a basis for further applications of DUGKS in studying the physics of turbulent flows.

  1. Fracture size and transmissivity correlations: Implications for transport simulations in sparse three-dimensional discrete fracture networks following a truncated power law distribution of fracture size

    DOE PAGES

    Hyman, Jeffrey De'Haven; Aldrich, Garrett Allen; Viswanathan, Hari S.; ...

    2016-08-01

    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

  2. Direct Determination of Dislocation Sense of Closed-Core Threading Screw Dislocations using Synchrotron White Beam X-ray Topography in 4H Silicon Carbide

    SciTech Connect

    Chen,Y.; Dudley, M.

    2007-01-01

    Grazing-incidence synchrotron white beam x-ray topography images of closed-core threading screw dislocations in 4H silicon carbide appear as roughly elliptically shaped white features, with an asymmetric perimeter of dark contrast which is greatly enhanced on one side or other of the g vector. Ray-tracing simulations indicate that the relative position of the enhanced dark contrast feature reveals the sense of the closed-core screw dislocation. Dislocation senses so obtained were validated using back-reflection images recorded with small Bragg angle. Therefore, the sense of the closed-core threading screw dislocations can be unambiguously revealed using either grazing-incidence or 'small Bragg angle' back-reflection synchrotron white beam x-ray topography.

  3. Dislocations and Plasticity in bcc Transition Metals at High Pressure

    SciTech Connect

    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.

  4. A dislocation density-based continuum model of the anisotropic shock response of single crystal α-cyclotrimethylene trinitramine

    NASA Astrophysics Data System (ADS)

    Luscher, D. J.; Addessio, F. L.; Cawkwell, M. J.; Ramos, K. J.

    2017-01-01

    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 drag 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.

  5. Final Report for DOE grant DE-FG02-07ER64432 "New Grid and Discretization Technologies for Ocean and Ice Simulations"

    SciTech Connect

    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.

  6. Growth rate effects on the formation of dislocation loops around deep helium bubbles in Tungsten

    DOE PAGES

    Sandoval, Luis; Perez, Danny; Uberuaga, Blas P.; ...

    2016-11-15

    Here, the growth process of spherical helium bubbles located 6 nm below a (100) surface is studied using molecular dynamics and parallel replica dynamics simulations, over growth rates from 106 to 1012 helium atoms per second. Slower growth rates lead to a release of pressure and lower helium content as compared with fast growth cases. In addition, at slower growth rates, helium bubbles are not decorated by multiple dislocation loops, as these tend to merge or emit given sufficient time. At faster rates, dislocation loops nucleate faster than they can emit, leading to a more complicated dislocation structure around themore » bubble.« less

  7. Misfit dislocation gettering by substrate pit-patterning in SiGe films on Si(001)

    SciTech Connect

    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.

  8. Dislocation kink-pair energetics and pencil glide in body-centered-cubic crystals.

    PubMed

    Ngan, A H; Wen, M

    2001-08-13

    When body-centered-cubic crystals undergo plastic deformation, the slip planes are often noncrystallographic. By performing atomistic simulation on the activation pathway of dislocation jumps in bcc iron, we show that the main reason for bcc crystals to exhibit this phenomenon is that one type of kink pair has significantly lower energy than all the other types on the same slip plane. Dislocation motion therefore cannot continue on the same slip plane, and the dislocation has to cross slip onto an intersecting slip plane after each atomic jump. Thus in the long run, the average slip plane would be zigzag and noncrystallographic.

  9. 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).

  10. Growth rate effects on the formation of dislocation loops around deep helium bubbles in Tungsten

    SciTech Connect

    Sandoval, Luis; Perez, Danny; Uberuaga, Blas P.; Voter, Arthur Ford

    2016-11-15

    Here, the growth process of spherical helium bubbles located 6 nm below a (100) surface is studied using molecular dynamics and parallel replica dynamics simulations, over growth rates from 106 to 1012 helium atoms per second. Slower growth rates lead to a release of pressure and lower helium content as compared with fast growth cases. In addition, at slower growth rates, helium bubbles are not decorated by multiple dislocation loops, as these tend to merge or emit given sufficient time. At faster rates, dislocation loops nucleate faster than they can emit, leading to a more complicated dislocation structure around the bubble.

  11. Finite element modeling for dislocation generation in semiconductor crystals grown from the melt

    NASA Astrophysics Data System (ADS)

    Zhu, Xinai

    Dislocations in Gallium Arsenide (GaAs) and Indium Phosphide (InP) single crystals are generated by excessive stresses that are induced during the crystal growth process, and the fabrication and packaging of microelectronic devices/circuits. The presence of dislocations has adverse effects on the performance, lifetime and reliability of the GaAs and InP-based devices/circuits. It is well known that dislocation density can be significantly reduced by doping impurity atoms into the GaAs and InP crystal and/or decreasing the thermal stresses in these crystals during their growth process. In order to reduce the dislocation density generated in the GaAs and InP crystals, the influence of crystal growth parameters and doping impurity atoms on the dislocations reduction in GaAs and InP crystals has to be understood. Therefore, a transient finite element model was developed to simulate the dislocation generation in GaAs and InP crystals grown from the melt. A viscoplastic constitutive equation that couples a microscopic dislocation density with a macroscopic plastic deformation is employed to formulate this transient finite element model, where the dislocation density is considered as an internal state variable and the doping impurity is represented by a drag-stress in this constitutive model. GaAs and InP single crystals grown by the vertical gradient freeze (VGF) process were adopted as examples to study the influences of doping impurity and growth parameters on dislocations generated in these grown crystal. The calculated results show that doping impurity can significantly reduce dislocation generation and produces low-dislocation-density or dislocation free GaAs and InP single crystals. It also shows that the dislocations generated in GaAs and InP crystals increase as the crystal diameter and imposed temperature gradient increase, but do not change or increase slightly as the crystal growth rate increases. Therefore, this finite element model can be effectively used by

  12. Study of nanoindentation mechanical response of nanocrystalline structures using molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Li, Jia; Guo, Jiawen; Luo, Hao; Fang, Qihong; Wu, Hong; Zhang, Liangchi; Liu, Youwen

    2016-02-01

    Molecular dynamics (MD) simulations are performed to study the nanoindentation onto three different crystal structures including the single crystalline, polycrystalline, and nanotwinned polycrystalline copper. To reveal the effects of crystal structure and twin-lamellae-thickness on the response of nanoindentation, we evaluate the evolution of crystalline structure, dislocation, strain, indentation force, temperature, hardness, and elastic recovery coefficient in the deformation zone. The results of MD simulations show that the hardness, elastic recovery ratio and temperature of those three nanocrystalline copper strongly depend on crystal structure and twin-lamellae-thickness. It is also revealed that as nanoindenter goes deeper, the extent of plastic zone becomes substantially larger. Initial dislocation always nucleates at the beneath of indenter, and the discrete drops of indentation force observed at certain indentation depths, indicates dislocation bursts during the indentation process. In particular, the twining and detwining are dominant over the dislocation nucleation in driving plasticity in nanotwinned polycrystalline during nanoindentation, which are in good agreement with the previous work. Furthermore, we find that plastic deformation has a strong dependence on crystal structure. The plastic deformation of the single crystalline copper relies on the generation, propagation and reaction of dislocations, that of the polycrystalline copper depends on the dislocation-grain boundary (GB) interactions, and that of the nanotwinned polycrystalline copper relies upon the dislocation-twin boundary (TB) interactions as well as twining/detwining. This work not only provides insights into the effects of crystal structure and two-lamellae-thickness on the mechanical properties of copper under nanoindentation, but also shed lights onto the guideline of understanding other FCC nanocrystalline materials.

  13. A simple model for dislocation emission mediated dynamic nanovoid growth

    NASA Astrophysics Data System (ADS)

    Wilkerson, Justin; Ramesh, K. T.

    2015-06-01

    Failure of ductile metals has long been attributed to the microscopic processes of void nucleation, growth, and finally coalescence leading to fracture. Our traditional view of void nucleation is associated with interface debonding at second-phase particles. However, much of this understanding has been gleaned from observations of quasi-static fracture surfaces. Under more extreme dynamic loading conditions second-phase particles may not necessarily be the dominant source of void nucleating material defects, and a few key experimental observations of laser spall surfaces seem to support this assertion. Here, we motivate an alternative mechanism to the traditional view, namely shock-induced vacancy generation and clustering followed by nanovoid growth mediated by dislocation emission. This mechanism only becomes active at very large stresses, and thus it is desirable to establish a closed-form criterion for the macroscopic stress required to activate dislocation emission in porous materials. Following an approach similar to Lubarda and co-workers, we make use of stability arguments applied to the analytic solutions of the elastic interactions of dislocations and voids to derive the desired criterion. We then propose a dynamic nanovoid growth law that is motivated by the kinetics of dislocation emission. The resulting failure model is validated against a number of molecular dynamics simulations with favorable agreement. Lastly, we make use of our simple model to predict some interesting anomalous behaviors associated with high surface energies and nonlinear elasticity.

  14. 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.

  15. Factors predisposing to dislocation of the Thompson hemiarthroplasty: 22 dislocations in 338 patients.

    PubMed

    Pajarinen, Jarkko; Savolainen, Vesa; Tulikoura, Ilkka; Lindahl, Jan; Hirvensalo, Eero

    2003-02-01

    In a series of 338 patients, we have retrospectively analyzed technical and anatomical factors, which may predispose to a dislocation of the Thompson hemiprosthesis. 22 patients (7%) had at least 1 dislocation during the 6-month follow-up. The most significant independent factor predisposing to dislocation was the use of a posterior approach (dislocation rate 16%). We examined the radiographs and data on operations in the 22 patients, using 79 random patients without dislocation as controls. Factors correlating with an increase in the incidence of dislocation were the length of the residual femoral neck > 0.5 cm in short patients (< 165 cm), and considerable change in the postoperative offset of the hip. Acetabular measurements showed no correlation to the dislocation. Our findings suggest that the main factors predicting dislocation are technical and not related to anatomical measurements.

  16. Avalanches in 2D dislocation systems: plastic yielding is not depinning.

    PubMed

    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.

  17. Elbow dislocation with ipsilateral distal radius fracture

    PubMed Central

    Meena, Sanjay; Trikha, Vivek; Kumar, Rakesh; Saini, Pramod; Sambharia, Abhishek Kumar

    2013-01-01

    Elbow dislocation associated with ipsilateral distal radius fracture is a rare pattern of injury, although it is common for elbow dislocation and forearm fractures to occur separately. We report a rare case of a 20-year-old male who had a posterior elbow dislocation and ipsilateral distal radius fracture. Elbow dislocation was first reduced in extension and distal radius fracture was then reduced in flexion. Both the injuries were conservatively managed. At 6 months follow-up, the patient had no pain in his elbow and minimal pain in his wrist on heavy lifting and had resumed his work as a laborer. PMID:24082758

  18. Elbow dislocation with ipsilateral distal radius fracture.

    PubMed

    Meena, Sanjay; Trikha, Vivek; Kumar, Rakesh; Saini, Pramod; Sambharia, Abhishek Kumar

    2013-07-01

    Elbow dislocation associated with ipsilateral distal radius fracture is a rare pattern of injury, although it is common for elbow dislocation and forearm fractures to occur separately. We report a rare case of a 20-year-old male who had a posterior elbow dislocation and ipsilateral distal radius fracture. Elbow dislocation was first reduced in extension and distal radius fracture was then reduced in flexion. Both the injuries were conservatively managed. At 6 months follow-up, the patient had no pain in his elbow and minimal pain in his wrist on heavy lifting and had resumed his work as a laborer.

  19. Microdiffraction Analysis of Hierarchical Dislocation Organization

    SciTech Connect

    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.

  20. Congenital dislocation of the patella - clinical case.

    PubMed

    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.