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Sample records for discrete dislocation simulations

  1. Discrete dislocation dynamics simulations in a cylinder

    NASA Astrophysics Data System (ADS)

    Li, Maosheng; Gao, Chan; Xu, Jianing

    2015-02-01

    Mechanical properties of material are closely related to the motion of dislocations, and predicting the interactions and resulting collective motion of dislocations is a major task in understanding and modelling plastically deforming materials. A discrete dislocation dynamics model is used to describe the orientation substructure within the microstructure. Discrete dislocation dynamics simulations in three dimensions have been used to examine the role of dislocation multiplication and mobility on the plasticity in small samples under uniaxial compression. In this paper we describe the application of the dislocation dynamics simulations in a cylindrical geometry. The boundary conditions for the simulation were estimated from the distribution of the geometrically necessary dislocation density which was obtained from the orientation map. Numerical studies benchmark could validate the accuracy of the algorithms and the importance of handling the singularity correctly. The results of the simulation explain the formation of the experimentally observed substructure.

  2. 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.

  3. 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.

  4. 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.

  5. 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.

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

    DOE PAGESBeta

    Fan, Haidong; Aubry, Sylvie; Arsenlis, Athanasios; El-Awady, Jaafar A.

    2015-04-13

    The mechanical response of micro-twinned polycrystalline magnesium was studied through three-dimensional discrete dislocation dynamics (DDD). A systematic interaction model between dislocations and (1012) tension twin boundaries (TBs) was proposed and introduced into the DDD framework. In addition, a nominal grain boundary (GB) model agreeing with experimental results was also introduced to mimic the GB’s barrier effect. The current simulation results show that TBs act as a strong obstacle to gliding dislocations, which contributes significantly to the hardening behavior of magnesium. On the other hand, the deformation accommodated by twinning plays a softening role. Therefore, the concave shape of the Mgmore » stress-strain curve results from the competition between dislocation-TB induced hardening and twinning deformation induced softening. At low strain levels, twinning deformation induced softening dominates and a decreasing hardening rate is observed in Stage-I. In Stage-II, both the hardening and softening effects decline, but twinning deformation induced softening declines faster, which leads to an increasing hardening rate.« less

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

    NASA Astrophysics Data System (ADS)

    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.

  8. 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. PMID:26871192

  9. Bauschinger effect in thin metal films: Discrete dislocation dynamics study

    NASA Astrophysics Data System (ADS)

    Davoudi, Kamyar M.; Nicola, Lucia; Vlassak, Joost J.

    2014-01-01

    The effects of dislocation climb on plastic deformation during loading and unloading are studied using a two-dimensional discrete dislocation dynamics model. Simulations are performed for polycrystalline thin films passivated on both surfaces. Dislocation climb lowers the overall level of the stress inside thin films and reduces the work hardening rate. Climb decreases the density of dislocations in pile-ups and reduces back stresses. These factors result in a smaller Bauschinger effect on unloading compared to simulations without climb. As dislocations continue to climb at the onset of unloading and the dislocation density continues to increase, the initial unloading slope increases with decreasing unloading rate. Because climb disperses dislocations, fewer dislocations are annihilated during unloading, leading to a higher dislocation density at the end of the unloading step.

  10. 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.

  11. A discrete dislocation transformation model for austenitic single crystals

    NASA Astrophysics Data System (ADS)

    Shi, J.; Turteltaub, S.; Van der Giessen, E.; Remmers, J. J. C.

    2008-07-01

    A discrete model for analyzing the interaction between plastic flow and martensitic phase transformations is developed. The model is intended for simulating the microstructure evolution in a single crystal of austenite that transforms non-homogeneously into martensite. The plastic flow in the untransformed austenite is simulated using a plane-strain discrete dislocation model. The phase transformation is modeled via the nucleation and growth of discrete martensitic regions embedded in the austenitic single crystal. At each instant during loading, the coupled elasto-plasto-transformation problem is solved using the superposition of analytical solutions for the discrete dislocations and discrete transformation regions embedded in an infinite homogeneous medium and the numerical solution of a complementary problem used to enforce the actual boundary conditions and the heterogeneities in the medium. In order to describe the nucleation and growth of martensitic regions, a nucleation criterion and a kinetic law suitable for discrete regions are specified. The constitutive rules used in discrete dislocation simulations are supplemented with additional evolution rules to account for the phase transformation. To illustrate the basic features of the model, simulations of specimens under plane-strain uniaxial extension and contraction are analyzed. The simulations indicate that plastic flow reduces the average stress at which transformation begins, but it also reduces the transformation rate when compared with benchmark simulations without plasticity. Furthermore, due to local stress fluctuations caused by dislocations, martensitic systems can be activated even though transformation would not appear to be favorable based on the average stress. Conversely, the simulations indicate that the plastic hardening behavior is influenced by the reduction in the effective austenitic grain size due to the evolution of transformation. During cyclic simulations, the coupled plasticity

  12. Parallel Dislocation Simulator

    Energy Science and Technology Software Center (ESTSC)

    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.

  13. Power-law creep from discrete dislocation dynamics.

    PubMed

    Keralavarma, Shyam M; Cagin, T; Arsenlis, A; Benzerga, A Amine

    2012-12-28

    We report two-dimensional discrete dislocation dynamics simulations of combined dislocation glide and climb leading to "power-law" creep in a model aluminum crystal. The approach fully accounts for matter transport due to vacancy diffusion and its coupling with dislocation motion. The existence of quasiequilibrium or jammed states under the applied creep stresses enables observations of diffusion and climb over time scales relevant to power-law creep. The predictions for the creep rates and stress exponents fall within experimental ranges, indicating that the underlying physics is well captured. PMID:23368581

  14. 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.

  15. 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.

  16. Finite strain discrete dislocation plasticity in a total Lagrangian setting

    NASA Astrophysics Data System (ADS)

    Irani, N.; Remmers, J. J. C.; Deshpande, V. S.

    2015-10-01

    We present two total Lagrangian formulations for finite strain discrete dislocation plasticity wherein the discrete dislocations are presumed to be adequately represented by singular linear elastic fields thereby extending the superposition method of Van der Giessen and Needleman (1995) to finite strains. The finite deformation effects accounted for are (i) finite lattice rotations and (ii) shape changes due to slip. The two formulations presented differ in the fact that in the "smeared-slip" formulation the discontinuous displacement field is smeared using finite element shape functions while in the "discrete-slip" formulation the weak form of the equilibrium statement is written to account for the slip displacement discontinuity. Both these total Lagrangian formulations use a hyper-elastic constitutive model for lattice elasticity. This overcomes the issues of using singular dislocation fields in a hypo-elastic constitutive relation as encountered in the updated Lagrangian formulation of Deshpande et al. (2003). Predictions of these formulations are presented for the relatively simple problems of tension and compression of single crystals oriented for single slip. These results show that unlike in small-strain discrete dislocation plasticity, finite strain effects result in a size dependent tension/compression asymmetry. Moreover, both formulations give nearly identical predictions and thus we expect that the "smeared-slip" formulation is likely to be preferred due to its relative computational efficiency and simplicity.

  17. 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

  18. Discrete dislocation plasticity and crack tip fields in single crystals

    NASA Astrophysics Data System (ADS)

    Van der Giessen, E.; Deshpande, V. S.; Cleveringa, H. H. M.; Needleman, A.

    2001-09-01

    Small-scale yielding around a stationary plane strain mode I crack is analyzed using discrete dislocation plasticity. The dislocations are all of edge character, and are modeled as line singularities in a linear elastic material. Superposition is used to represent the solution in terms of analytical fields for edge dislocations in a half-space and a numerical image solution that enforces the boundary conditions. The description of the dislocation dynamics includes the lattice resistance to dislocation motion, dislocation nucleation, interaction with obstacles and annihilation. A model planar crystal with three slip systems is considered. Two slip system orientations are analyzed that differ by a 90° rotation. The non-hardening, single crystal plasticity continuum slip solution of Rice (Mech. Mater. 6 (1987) 317) for this model crystal predicts that slip and kink bands emerge for both crystal geometries, while Drugan (J. Mech. Phys. Solids 49 (2001) 2155) has obtained kink band free solutions. For a reference set of parameter values, kink band free solutions are found in one orientation while the emergence of kink bands is seen in the other orientation. However, lowering the dislocation source density suppresses the formation of kink bands in this orientation as well. In all calculations, the opening stress in the immediate vicinity of the crack tip is much larger than predicted by continuum slip theory.

  19. Discrete dislocation dynamics study of strained-layer relaxation.

    PubMed

    Schwarz, K W

    2003-10-01

    Numerical simulations are performed to follow the evolution of an initial density of dislocation loops in an infinite strained layer to the point where the dislocations have stopped moving. Several unexpected results are obtained. First, many of the threading arms are either annihilated or prematurely immobilized by hardening interactions such as jogging and junction formation. Second, the remaining dislocation arms are eventually trapped by stress fluctuations that arise more from local overrelaxation than from the blocking mechanisms usually considered. Third, the degree of relaxation that can be attained depends strongly on the initial density of threading arms. PMID:14611535

  20. An easy implementation of displacement calculations in 3D discrete dislocation dynamics codes

    NASA Astrophysics Data System (ADS)

    Fivel, Marc; Depres, Christophe

    2014-10-01

    Barnett's coordinate-free expression of the displacement field of a triangular loop in an isotropic media is revisited in a view to be implemented in 3D discrete dislocation dynamics codes. A general meshing procedure solving the problems of non-planar loops is presented. The method is user-friendly and can be used in numerical simulations since it gives the contribution of each dislocation segment to the global displacement field without defining the connectivity of closed loops. Easy to implement in parallel calculations, this method is successfully applied to large-scale simulations.

  1. 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.

  2. Influence of misfit stresses on dislocation glide in single crystal superalloys: A three-dimensional discrete dislocation dynamics study

    NASA Astrophysics Data System (ADS)

    Gao, Siwen; Fivel, Marc; Ma, Anxin; Hartmaier, Alexander

    2015-03-01

    In the characteristic γ / γ ‧ microstructure of single crystal superalloys, misfit stresses occur due to a significant lattice mismatch of those two phases. The magnitude of this lattice mismatch depends on the chemical composition of both phases as well as on temperature. Furthermore, the lattice mismatch of γ and γ ‧ phases can be either positive or negative in sign. The internal stresses caused by such lattice mismatch play a decisive role for the micromechanical processes that lead to the observed macroscopic athermal deformation behavior of these high-temperature alloys. Three-dimensional discrete dislocation dynamics (DDD) simulations are applied to investigate dislocation glide in γ matrix channels and shearing of γ ‧ precipitates by superdislocations under externally applied uniaxial stresses, by fully taking into account internal misfit stresses. Misfit stress fields are calculated by the fast Fourier transformation (FFT) method and hybridized with DDD simulations. For external loading along the crystallographic [001] direction of the single crystal, it was found that the different internal stress states for negative and positive lattice mismatch result in non-uniform dislocation movement and different dislocation patterns in horizontal and vertical γ matrix channels. Furthermore, positive lattice mismatch produces a lower deformation rate than negative lattice mismatch under the same tensile loading, but for an increasing magnitude of lattice mismatch, the deformation resistance always diminishes. Hence, the best deformation performance is expected to result from alloys with either small positive, or even better, vanishing lattice mismatch between γ and γ ‧ phase.

  3. A multiply parallel implementation of finite element-based discrete dislocation dynamics for arbitrary geometries

    NASA Astrophysics Data System (ADS)

    Crone, Joshua C.; Chung, Peter W.; Leiter, Kenneth W.; Knap, Jaroslaw; Aubry, Sylvie; Hommes, Gregg; Arsenlis, Athanasios

    2014-04-01

    Discrete dislocation dynamics (DD) approaches have proven useful in modeling the dynamics of large ensembles of dislocations. Continuing interest in finite body effects via image stresses has extended DD numerical approaches to improve the handling of surfaces. However, a physically accurate, yet computationally scalable, implementation has been elusive. This paper presents a new framework and implementation of a finite element-based discrete DD code that (1) treats arbitrarily shaped non-convex surfaces through image tractions, (2) allows for systematic refinement of the finite element mesh both in the bulk and on the surface and (3) provides a platform to scale to relatively larger and lengthier simulations. The approach is based on the capabilities of the Parallel Dislocation Simulator coupled through a distributed shared memory implementation for the calculation of large numbers of dislocation segments interacting with an independently large number of surface finite elements. Surface tracking approaches enable topological features at surfaces to be modeled. We verify the computed results via comparisons with analytical solutions for an infinite screw dislocation and prismatic loop near a surface and examine surface effects on a Frank-Read source. Convergence of the image force error with h- and p-refinement is shown to indicate the computational robustness. Additionally, through larger numerical experiments, we demonstrate the new capabilities in a three-dimensional elastic body of finite extent.

  4. 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].

  5. Dislocation structures and mobilities in GaN from molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Weingarten, N.

    2013-03-01

    The deleterious electronic effects associated with the presence of misfit and threading dislocations have been a major problem hindering application of wide bandgap wurtzite semiconductors such as GaN. Due to the many possible mechanisms that contribute to dislocation formation, systematic approaches for their elimination have remained elusive. Phenomena related to dislocation glide and entanglement can be investigated using discrete dislocation dynamics simulations, however accurate mobility laws must first be determined. In this work, results are presented from molecular dynamics simulations performed to calculate dislocation velocities in GaN as a function of applied stress and temperature. The structure of dislocation cores for a number of slip systems is presented, and comparisons are made between dislocations in the basal, prismatic, and pyramidal planes. The mechanisms driving dislocation motion are presented for various slip systems, as well as for both edge and screw dislocations. Finally, we discuss the development of mobility laws for GaN based on our atomistic results.

  6. Modelling crystal plasticity by 3D dislocation dynamics and the finite element method: The Discrete-Continuous Model revisited

    NASA Astrophysics Data System (ADS)

    Vattré, A.; Devincre, B.; Feyel, F.; Gatti, R.; Groh, S.; Jamond, O.; Roos, A.

    2014-02-01

    A unified model coupling 3D dislocation dynamics (DD) simulations with the finite element (FE) method is revisited. The so-called Discrete-Continuous Model (DCM) aims to predict plastic flow at the (sub-)micron length scale of materials with complex boundary conditions. The evolution of the dislocation microstructure and the short-range dislocation-dislocation interactions are calculated with a DD code. The long-range mechanical fields due to the dislocations are calculated by a FE code, taking into account the boundary conditions. The coupling procedure is based on eigenstrain theory, and the precise manner in which the plastic slip, i.e. the dislocation glide as calculated by the DD code, is transferred to the integration points of the FE mesh is described in full detail. Several test cases are presented, and the DCM is applied to plastic flow in a single-crystal Nickel-based superalloy.

  7. 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.

  8. A comparison of a statistical-mechanics based plasticity model with discrete dislocation plasticity calculations

    NASA Astrophysics Data System (ADS)

    Yefimov, S.; Groma, I.; van der Giessen, E.

    2004-02-01

    A two-dimensional nonlocal version of continuum crystal plasticity theory is proposed, which is based on a statistical-mechanics description of the collective behavior of dislocations coupled to standard small-strain crystal continuum kinematics for single slip. It involves a set of transport equations for the total dislocation density field and for the net-Burgers vector density field, which include a slip system back stress associated to the gradient of the net-Burgers vector density. The theory is applied to the problem of shearing of a two-dimensional composite material with elastic reinforcements in a crystalline matrix. The results are compared to those of discrete dislocation simulations of the same problem. The continuum theory is shown to be able to pick up the distinct dependence on the size of the reinforcing particles for one of the morphologies being studied. Also, its predictions are consistent with the discrete dislocation results during unloading, showing a pronounced Bauschinger effect. None of these features are captured by standard local plasticity theories.

  9. A method of coupling discrete dislocation plasticity to the crystal plasticity finite element method

    NASA Astrophysics Data System (ADS)

    Xu, Y.; Balint, D. S.; Dini, D.

    2016-05-01

    A method of concurrent coupling of planar discrete dislocation plasticity (DDP) and a crystal plasticity finite element (CPFE) method was devised for simulating plastic deformation in large polycrystals with discrete dislocation resolution in a single grain or cluster of grains for computational efficiency; computation time using the coupling method can be reduced by an order of magnitude compared to DDP. The method is based on an iterative scheme initiated by a sub-model calculation, which ensures displacement and traction compatibility at all nodes at the interface between the DDP and CPFE domains. The proposed coupling approach is demonstrated using two plane strain problems: (i) uniaxial tension of a bi-crystal film and (ii) indentation of a thin film on a substrate. The latter was also used to demonstrate that the rigid substrate assumption used in earlier DDP studies is inadequate for indentation depths that are large compared to the film thickness, i.e. the effect of the plastic substrate modelled using CPFE becomes important. The coupling method can be used to study a wider range of indentation depths than previously possible using DDP alone, without sacrificing the indentation size effect regime captured by DDP. The method is general and can be applied to any problem where finer resolution of dislocation mediated plasticity is required to study the mechanical response of polycrystalline materials, e.g. to capture size effects locally within a larger elastic/plastic boundary value problem.

  10. Computer simulation of screw dislocation in aluminum

    NASA Technical Reports Server (NTRS)

    Esterling, D. M.

    1976-01-01

    The atomic structure in a 110 screw dislocation core for aluminum is obtained by computer simulation. The lattice statics technique is employed since it entails no artificially imposed elastic boundary around the defect. The interatomic potential has no adjustable parameters and was derived from pseudopotential theory. The resulting atomic displacements were allowed to relax in all three dimensions.

  11. Discrete dislocation plasticity analysis of contact between deformable bodies of simple geometry

    NASA Astrophysics Data System (ADS)

    Siang, Kelvin Ng Wei; Nicola, Lucia

    2016-05-01

    A contact mechanical model is presented where both metal bodies can deform by discrete dislocation plasticity. The model intends to improve on previous dislocation dynamics models of contact, where only a plastically deformable body was considered, flattened by a rigid platen. The effect of the rigid platen was mimicked through boundary conditions acting on the deformable body. While the formulation is general, the simulations presented here are only performed for contact between a plastically deforming body with sinusoidal surface and a flat body that is either elastic or rigid. Results show that the contact conditions, i.e. frictionless and full stick, affect the morphology of the contact as well as the contact pressure distribution. This is because dislocations can glide through the frictionless contact and fragment it, but do not penetrate a sticking contact. Average quantities like mean apparent contact pressure and total plastic slip are, instead, independent of contact conditions and of the details of the contact area. A size dependence is observed in relation to the onset of plastic deformation, where surfaces with smaller wavelength and amplitude require a larger contact pressure to yield than self similar surfaces with larger wavelength. The size dependence is very pronounced when the flat body is rigid, but fades when the compliance of the flat body is large.

  12. Size dependence of yield strength simulated by a dislocation-density function dynamics approach

    NASA Astrophysics Data System (ADS)

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

    2015-04-01

    The size dependence of the strength of nano- and micron-sized crystals is studied using a new simulation approach in which the dynamics of the density functions of dislocations are modeled. Since any quantity of dislocations can be represented by a density, this approach can handle large systems containing large quantities of dislocations, which may handicap discrete dislocation dynamics schemes due to the excessive computation time involved. For this reason, pillar sizes spanning a large range, from the sub-micron to micron regimes, can be simulated. The simulation results reveal the power-law relationship between strength and specimen size up to a certain size, beyond which the strength varies much more slowly with size. For specimens smaller than ∼4000b, their strength is found to be controlled by the dislocation depletion condition, in which the total dislocation density remains almost constant throughout the loading process. In specimens larger than ∼4000b, the initial dislocation distribution is of critical importance since the presence of dislocation entanglements is found to obstruct deformation in the neighboring regions within a distance of ∼2000b. This length scale suggests that the effects of dense dislocation clusters are greater in intermediate-sized specimens (e.g. 4000b and 8000b) than in larger specimens (e.g. 16 000b), according to the weakest-link concept.

  13. 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.

  14. Recent Progress in Discrete Dislocation Dynamics and Its Applications to Micro Plasticity

    NASA Astrophysics Data System (ADS)

    Po, Giacomo; Mohamed, Mamdouh S.; Crosby, Tamer; Erel, Can; El-Azab, Anter; Ghoniem, Nasr

    2014-09-01

    We present a self-contained review of the discrete dislocation dynamics (DDD) method for the numerical investigation of plasticity in crystals, focusing on recent development and implementation progress. The review covers the theoretical foundations of DDD within the framework of incompatible elasticity, its numerical implementation via the nodal method, the extension of the method to finite domains and several implementation details. Applications of the method to current topics in micro-plasticity are presented, including the size effects in nano-indentation, the evolution of the dislocation microstructure in persistent slip bands, and the phenomenon of dislocation avalanches in micro-pillar compression.

  15. Recent Progress in Discrete Dislocation Dynamics and Its Applications to Micro Plasticity

    NASA Astrophysics Data System (ADS)

    Po, Giacomo; Mohamed, Mamdouh S.; Crosby, Tamer; Erel, Can; El-Azab, Anter; Ghoniem, Nasr

    2014-10-01

    We present a self-contained review of the discrete dislocation dynamics (DDD) method for the numerical investigation of plasticity in crystals, focusing on recent development and implementation progress. The review covers the theoretical foundations of DDD within the framework of incompatible elasticity, its numerical implementation via the nodal method, the extension of the method to finite domains and several implementation details. Applications of the method to current topics in micro-plasticity are presented, including the size effects in nano-indentation, the evolution of the dislocation microstructure in persistent slip bands, and the phenomenon of dislocation avalanches in micro-pillar compression.

  16. Molecular dynamics simulations of dislocation instability in a stress gradient

    NASA Astrophysics Data System (ADS)

    Li, Ming; Selinger, Robin L.

    2003-04-01

    We present simulation studies of a morphological instability arising in dislocation dynamics. When an initially straight dislocation line is driven by a stress whose magnitude grows along the direction of dislocation motion, vibrational modes of the dislocation line with wavelength above a threshold value become linearly unstable. Molecular dynamics simulation studies of screw dislocations in Al demonstrate the onset of the instability during dislocation pair annihilation and annihilation at a crack tip. The wavelength of the unstable vibrational mode observed in each case agrees with the predictions of theoretical analysis. We discuss the role of temperature in nucleating the instability and speculate about how instabilities in dislocation motion could affect the density of threading dislocations during growth of heteroepitaxial thin films.

  17. 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.

  18. Atomistic simulations of dislocation pileup: Grain boundaries interaction

    DOE PAGESBeta

    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

  19. Dislocation dynamics simulations of interactions between gliding dislocations and radiation induced prismatic loops in zirconium

    NASA Astrophysics Data System (ADS)

    Drouet, Julie; Dupuy, Laurent; Onimus, Fabien; Mompiou, Frédéric; Perusin, Simon; Ambard, Antoine

    2014-06-01

    The mechanical behavior of Pressurized Water Reactor fuel cladding tubes made of zirconium alloys is strongly affected by neutron irradiation due to the high density of radiation induced dislocation loops. In order to investigate the interaction mechanisms between gliding dislocations and loops in zirconium, a new nodal dislocation dynamics code, adapted to Hexagonal Close Packed metals, has been used. Various configurations have been systematically computed considering different glide planes, basal or prismatic, and different characters, edge or screw, for gliding dislocations with -type Burgers vectors. Simulations show various interaction mechanisms such as (i) absorption of a loop on an edge dislocation leading to the formation of a double super-jog, (ii) creation of a helical turn, on a screw dislocation, that acts as a strong pinning point or (iii) sweeping of a loop by a gliding dislocation. It is shown that the clearing of loops is more favorable when the dislocation glides in the basal plane than in the prismatic plane explaining the easy dislocation channeling in the basal plane observed after neutron irradiation by transmission electron microscopy.

  20. Dislocation

    MedlinePlus

    Joint dislocation ... It may be hard to tell a dislocated joint from a broken bone . Both are emergencies. You ... to repair a ligament that tears when the joint is dislocated is needed. Injuries to nerves and ...

  1. Dislocations

    MedlinePlus

    Dislocations are joint injuries that force the ends of your bones out of position. The cause is often a fall or a blow, sometimes from playing a contact sport. You can dislocate your ankles, knees, shoulders, hips, elbows and jaw. You can also dislocate your finger and toe joints. Dislocated joints often are ...

  2. 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.

  3. 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.

  4. 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.

  5. Molecular dynamics simulation of dislocations in uranium dioxide

    NASA Astrophysics Data System (ADS)

    Fossati, Paul; Van Brutzel, Laurent; Devincre, Benoît

    2013-11-01

    The plasticity of the fluorite structure in UO2 is investigated with molecular dynamics simulation and empirical potential. The stacking fault energies and the dislocation core structures with Burgers vector a2<110> are systematically calculated. All dislocation core structures show a significant increase of the oxygen sub-lattice disorder at temperatures higher than 1500 K. The threshold stress for dislocation glide is found to decrease with increasing temperature but its values is always very high, several GPa at 0 K and several hundred of MPa at 2000 K. A relation between the dislocation mobility dependence with temperature and the increase of the oxygen sub-lattice disorder in the dislocation cores is established.

  6. Characterization of the tip field of a discrete dislocation pileup for the development of physically based micromechanics

    NASA Technical Reports Server (NTRS)

    Gao, Q.; Liu, H. W.

    1990-01-01

    It is shown, on the basis of calculations by Eshelby et al. (1951), Armstrong et al. (1966), and Chou and Li (1969), that a single parameter, such as the force on the leading dislocation (F), the crack extension force, or the stress intensity factor, is capable of characterizing uniquely the entire tip field of a discrete dislocation pileup, including the positions of mobile dislocations behind the locked leading dislocation at the tip. Conversely, the position of the i-th mobile dislocation X(i) is related to the value of F and is capable of characterizing the entire stress, strain, and displacement fields at the tip of a discrete dislocation pileup. If the interactions between dislocations are linear elastic, the measured positions of the mobile dislocations can be used to determine the value of F, which can then be used as a quantitative measure of the strength of a dislocation barrier resisting the propagation of a microslip or the nucleation of a microfracture.

  7. The inverse hall-petch relation in nanocrystalline metals: A discrete dislocation dynamics analysis

    NASA Astrophysics Data System (ADS)

    Quek, Siu Sin; Chooi, Zheng Hoe; Wu, Zhaoxuan; Zhang, Yong Wei; Srolovitz, David J.

    2016-03-01

    When the grain size in polycrystalline materials is reduced to the nanometer length scale (nanocrystallinity), observations from experiments and atomistic simulations suggest that the yield strength decreases (softening) as the grain size is decreased. This is in contrast to the Hall-Petch relation observed in larger sized grains. We incorporated grain boundary (GB) sliding and dislocation emission from GB junctions into the classical DDD framework, and recovered the smaller is weaker relationship observed in nanocrystalline materials. This current model shows that the inverse Hall-Petch behavior can be obtained through a relief of stress buildup at GB junctions from GB sliding by emitting dislocations from the junctions. The yield stress is shown to vary with grain size, d, by a d 1 / 2 relationship when grain sizes are very small. However, pure GB sliding alone without further plastic accomodation by dislocation emission is grain size independent.

  8. 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.

  9. Atomistic Simulation of Dislocation-Defect Interactions in Cu

    SciTech Connect

    Wirth, B D; Bulatov, V V; Diaz de la Rubia, T

    2001-01-01

    The mechanisms of dislocation-defect interactions are of practical importance for developing quantitative structure-property relationships, mechanistic understanding of plastic flow localization and predictive models of mechanical behavior in metals under irradiation. In copper and other face centered cubic metals, high-energy particle irradiation produces hardening and shear localization. Post-irradiation microstructural examination in Cu reveals that irradiation has produced a high number density of nanometer sized stacking fault tetrahedra. Thus, the resultant irradiation hardening and shear localization is commonly attributed to the interaction between stacking fault tetrahedra and mobile dislocations, although the mechanism of this interaction is unknown. In this work, we present a comprehensive molecular dynamics simulation study that characterizes the interaction and fate of moving dislocations with stacking fault tetrahedra in Cu using an EAM interatomic potential. This work is intended to produce atomistic input into dislocation dynamics simulations of plastic flow localization in irradiated materials.

  10. 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.

  11. 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.

  12. Effect of dislocation structure on the strain rate dependence of the flow stress in a 2D discrete dislocation dynamics model

    NASA Astrophysics Data System (ADS)

    Song, Hengxu; Papanikolaou, Stefanos; van der Giessen, Erik

    2015-03-01

    It is well known for almost three decades that crystal plasticity in metals, such as Cu, is strongly rate dependent at strain rates higher than 10⌃3/s. This rate sensitivity is typically attributed to dislocation drag effects, but there appears to be a large range of possible high-rate-sensitivity exponents, depending on the sample and the experimental group. Thus, one may hypothesize that the dislocation structure has a strong influence on these effects. We elucidate the origins of rate effects in crystal plasticity and their connection with relaxed, before applying stress, dislocation structures by investigating simple bending in a model of discrete dislocation plasticity in two dimensions. We find that the high-strain-rate sensitivity changes significantly as a function of strain, different material treatment (annealed or not) and properties of dislocation sources (surface vs. bulk nucleation). We characterize in detail the emerging patterning in the dislocation structure and we provide predictions for future experiments on the dependence of the rate sensitivity on dislocation-related characteristics.

  13. 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.

  14. Dislocation

    MedlinePlus

    ... likely to happen again. Follow-up with an orthopedic surgeon is recommended after a dislocation. ... SE, Mehta A, Maddow C, Luber SD. Critical orthopedic skills and procedures. Emergency Medicine Clinics of North ...

  15. Single-parameter characterization of discrete-dislocation pileup tipfield and its application to physically based micro-mechanics

    NASA Technical Reports Server (NTRS)

    Liu, H. W.; Gao, Q.

    1991-01-01

    The equivalence between continuous dislocation pileups and cracks is reviewed. The force on the leading dislocation is defined and a general method of calculation of the force is proposed. The equivalence relations are given. Based on the analysis by Eshelby, Frank, and Nabarro and the numerical calculations by Chou and Li and Armstrong et al, it will be shown that the force, F, on the locked leading dislocation of a discrete pileup is capable of characterizing uniquely the stress, strain, and displacement fields at the tip of the pileup, including the positions of the discrete mobile dislocations behind the leading dislocation. Conversely, the positions of the mobile dislocations can be used to measure F. If the propagation of micro-slips and the initiation of micro-fractures at the tip of a pileup are controlled by resolved shear stress and normal cleavage stress respectively, the resolved shear stress intensity coefficient, ReSIC, and the resolved cleavage stress intensity coefficient, ReCIC, must be constant.

  16. 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.

  17. 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 acetaminophen for pain. Think Prevention! Make sure kids wear the appropriate safety gear ...

  18. Modeling of abnormal mechanical properties of nickel-based single crystal superalloy by three-dimensional discrete dislocation dynamics

    NASA Astrophysics Data System (ADS)

    Yang, Hui; Li, Zhenhuan; Huang, Minsheng

    2014-12-01

    Unlike common single crystals, the nickel-based single crystal superalloy shows surprisingly anomalous flow strength (i.e. with the increase of temperature, the yield strength first increases to a peak value and then decreases) and tension-compression (TC) asymmetry. A comprehensive three-dimensional discrete dislocation dynamics (3D-DDD) procedure was developed to model these abnormal mechanical properties. For this purpose, a series of complicated dynamic evolution details of Kear-Wilsdorf (KW) locks, which are closely related to the flow strength anomaly and TC asymmetry, were incorporated into this 3D-DDD framework. Moreover, the activation of the cubic slip system, which is the origin of the decrease in yield strength with increasing temperature at relatively high temperatures, was especially taken into account by introducing a competition criterion between the unlocking of the KW locks and the activation of the cubic slip system. To test our framework, a series of 3D-DDD simulations were performed on a representative volume cell model with a cuboidal Ni3Al precipitate phase embedded in a nickel matrix. Results show that the present 3D-DDD procedure can successfully capture the dynamic evolution of KW locks, the flow strength anomaly and TC asymmetry. Then, the underlying dislocation mechanisms leading to these abnormal mechanical responses were investigated and discussed in detail. Finally, a cyclic deformation of the nickel-based single crystal superalloy was modeled by using the present DDD model, with a special focus on the influence of KW locks on the Bauschinger effect and cyclic softening.

  19. 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.

  20. GPU accelerated dislocation dynamics

    NASA Astrophysics Data System (ADS)

    Ferroni, Francesco; Tarleton, Edmund; Fitzgerald, Steven

    2014-09-01

    In this paper we analyze the computational bottlenecks in discrete dislocation dynamics modeling (associated with segment-segment interactions as well as the treatment of free surfaces), discuss the parallelization and optimization strategies, and demonstrate the effectiveness of Graphical Processing Unit (GPU) computation in accelerating dislocation dynamics simulations and expanding their scope. Individual algorithmic benchmark tests as well as an example large simulation of a thin film are presented.

  1. Primary combination of phase-field and discrete dislocation dynamics methods for investigating athermal plastic deformation in various realistic Ni-base single crystal superalloy microstructures

    NASA Astrophysics Data System (ADS)

    Gao, Siwen; Rajendran, Mohan Kumar; Fivel, Marc; Ma, Anxin; Shchyglo, Oleg; Hartmaier, Alexander; Steinbach, Ingo

    2015-10-01

    Three-dimensional discrete dislocation dynamics (DDD) simulations in combination with the phase-field method are performed to investigate the influence of different realistic Ni-base single crystal superalloy microstructures with the same volume fraction of {γ\\prime} precipitates on plastic deformation at room temperature. The phase-field method is used to generate realistic microstructures as the boundary conditions for DDD simulations in which a constant high uniaxial tensile load is applied along different crystallographic directions. In addition, the lattice mismatch between the γ and {γ\\prime} phases is taken into account as a source of internal stresses. Due to the high antiphase boundary energy and the rare formation of superdislocations, precipitate cutting is not observed in the present simulations. Therefore, the plastic deformation is mainly caused by dislocation motion in γ matrix channels. From a comparison of the macroscopic mechanical response and the dislocation evolution for different microstructures in each loading direction, we found that, for a given {γ\\prime} phase volume fraction, the optimal microstructure should possess narrow and homogeneous γ matrix channels.

  2. 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.

  3. Thermal transport at dislocations and interfaces by atomistic simulation

    NASA Astrophysics Data System (ADS)

    Deng, Bowen

    The object of this thesis is to use atomic simulation techniques to investigate thermal transport in selected crystalline materials, especially to understand how defect structures affect thermal conduction. This task is accomplished primarily using the tools of molecular dynamics (MD) simulations and phonon wave packet dynamics (PWD). Non-equilibrium molecular-dynamics is used to characterize the effects of dislocations on the thermal transport properties of UO2. The temperature dependence of the effect is obtained. The results are also compared with the classic Klemens-Callaway analysis. The effect of dislocation density is also quantified. The simulation results are fit to the pertinent part of the empirical formula for the thermal conductivity in the FRAPCON fuel-performance code, which gives the overall effects of temperature and dislocation effects on thermal conductivity. The fitted results can be well-described within this formalism, indicating that the results of molecular-dynamics simulations can be used as a reliable source of parameters for models at longer length scales. A phonon wave packet dynamics method is used to in addition to the MD method to characterize the Kapitza resistance of twist grain boundaries in UO2 and the Si/SiO2 interface in a Si/SiO2/Si heterostructure. The wave-packet dynamics method provides additional detailed insights as to how phonons scatter at a grain boundary and at an interface. The energy transmission coefficients for individual phonon mode is quantified. Also, an elementary chain model is used to simulate and illustrate phonon transport at a grain boundary. Connections to the results of phonon wave packet dynamics method are discussed.

  4. 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.

  5. 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.

  6. Simulation of screw dislocation motion in iron by molecular dynamics simulations.

    PubMed

    Domain, Christophe; Monnet, Ghiath

    2005-11-18

    Molecular dynamics (MD) simulations are used to investigate the response of a/2<111> screw dislocation in iron submitted to pure shear strain. The dislocation glides and remains in a (110) plane; the motion occurs exclusively through the nucleation and propagation of double kinks. The critical stress is calculated as a function of the temperature. A new method is developed and used to determine the activation energy of the double kink mechanism from MD simulations. It is shown that the differences between experimental and simulation conditions lead to a significant difference in activation energy. These differences are explained, and the method developed provides the link between MD and mesoscopic simulations. PMID:16384158

  7. 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.

  8. Influence of dislocation and dislocation loop biases on microstructures simulated by rate equation cluster dynamics

    NASA Astrophysics Data System (ADS)

    Jourdan, T.

    2015-12-01

    Sensitivity of microstructures under irradiation to absorption biases of dislocations and dislocation loops is investigated by rate equation cluster dynamics (RECD). Contrary to standard rate theory which is often used to estimate sensitivity of cavity growth to biases, it is possible with RECD to quantify the effect of biases on nucleation, growth and coarsening of loops and cavities. For this purpose simple and accurate expressions for dislocation and dislocation loop biases are derived, based on finite element calculations. They are used in a RECD code to quantify the effect of biases on microstructures of austenitic steels irradiated with electrons. It is shown that biases have a strong influence not only on the loop and dislocation network evolutions, but also on cavity nucleation. Sensitivity to some other parameters of the model is also discussed.

  9. 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.

  10. 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. PMID:26950888

  11. Direct nanoimprinting of single crystalline gold: Experiments and dislocation dynamics simulations

    NASA Astrophysics Data System (ADS)

    Zhang, J.; Zhang, Y.; Mara, N. A.; Lou, J.; Nicola, L.

    2014-01-01

    This paper addresses the feasibility of direct nanoimprinting and highlights the challenges involved in this technique. Our study focuses on experimental work supported by dislocation dynamics simulations. A gold single crystal is imprinted by a tungsten indenter patterned with parallel lines of various spacings. Dedicated dislocation dynamics simulations give insight in the plastic deformation occurring into the crystal during imprinting. We find that good pattern transfer is achieved when the lines are sufficiently spaced such that dislocation activity can be effective in assisting deformation of the region underneath each line. Yet, the edges of the obtained imprints are not smooth, partly due to dislocation glide.

  12. Lattice rotation caused by wedge indentation of a single crystal: Dislocation dynamics compared to crystal plasticity simulations

    NASA Astrophysics Data System (ADS)

    Zhang, Yunhe; Gao, Yanfei; Nicola, Lucia

    2014-08-01

    A number of recent experimental efforts such as electron back scattering technique and three-dimensional X-ray structural microscopy have revealed the intriguing formation of sectors of lattice rotation fields under indentation. In the case of wedge indentation, the in-plane rotation changes sign from one sector to another. Although the lattice rotation fields can be used to compute the geometrically necessary dislocation (GND) densities, it remains unclear how these sectors can be related to the hardness and therefore to the indentation size effects, i.e., the increase of indentation hardness with the decrease of indentation depth. Crystal plasticity simulations in this work reproduce the experimental findings at large indentation depth. On the contrary, discrete dislocation plasticity can only capture the sectors found experimentally when there is a high obstacle density and large obstacle strength. Obstacle density and strength, however, have little effect on the hardness. In other words, there is no one-to-one correspondence between the lattice rotation patterns and the indentation size effects. The presence of obstacles favors the dislocation arrangements that lead to the experimentally found rotation sectors. Using the similarity solutions of indentation fields and the solution of localized deformation fields near a stationary crack, a simple model is developed that explains the dislocation pattern evolution, its relationship to the lattice misorientations, and more importantly its dependence on obstacles.

  13. Atomistic simulations of dislocation nucleation in single crystals and grain boundaries

    NASA Astrophysics Data System (ADS)

    Tschopp, Mark A., Jr.

    The objective of this research is to use atomistic simulations to investigate dislocation nucleation from grain boundaries in face-centered cubic aluminum and copper. This research primarily focuses on asymmetric tilt grain boundaries and has three main components. First, this research uses molecular statics simulations of the structure and energy of these faceted, dissociated grain boundary structures to show that Sigma3 asymmetric boundaries can be decomposed into the structural units of the Sigma3 symmetric tilt grain boundaries, i.e., the coherent and incoherent twin boundaries. Moreover, the energy for all Sigma3 asymmetric boundaries is predicted with only the energies of the Sigma3 symmetric boundaries and the inclination angle. Understanding the structure of these boundaries provides insight into dislocation nucleation from these boundaries. Further work into the structure and energy of other low order Sigma asymmetric boundaries and the spatial distribution of free volume within the grain boundaries also provides insight into dislocation nucleation mechanisms. Second, this research uses molecular dynamics deformation simulations with uniaxial tension applied perpendicular to these boundaries to show that the dislocation nucleation mechanisms in asymmetric boundaries are highly dependent on the faceted, dissociated structure. Grain boundary dislocation sources can act as perfect sources/sinks for dislocations or may violate this premise by increasing the dislocation content of the boundary during nucleation. Furthermore, simulations under uniaxial tension and uniaxial compression show that nucleation of the second partial dislocation in copper exhibits tension-compression asymmetry. Third, this research explores the development of models that incorporate the resolved stress components on the slip system of dislocation nucleation to predict the atomic stress required for dislocation nucleation from single crystals and grain boundaries. Single crystal

  14. 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.

  15. Simulation of Threading Dislocation Images in X-ray Topographs of Silicon Carbide Homo-Epilayers

    SciTech Connect

    Vetter,W.; Tsuchida, H.; Kamata, I.; Dudley, M.

    2005-01-01

    Three types of dislocation are seen in homo-epilayers of SiC grown on 4H-SiC wafers with an 8 degree surface offcut: axial screw dislocations, basal plane dislocations propagated into the epilayer at an 8 degree inclination and threading edge dislocations. These types may be imaged by monochromatic synchrotron X-ray topography in the grazing-incidence reflection geometry using the 11{bar 2}8 reflection. Equations needed to apply the ray-tracing method of computer simulating X-ray topographic defect images in this experimental geometry were derived and used to simulate images of all three. Simulations for axial screw dislocations appear as white circles surrounded by narrow dark rings, and those for basal plane dislocations as linear white streaks, both consistent with experimental topographs. Simulations of the threading edge dislocations showed 4 {micro}m wide white ovals with narrow arcs of dark contrast at their ends, inclined relative to the g vector of the topograph according to the sign of their Burgers vector. These images resembled the experimental topographs inasmuch as was possible at the maximum resolution of X-ray topographs.

  16. 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.

  17. 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.

  18. Simulation of shock-recovered samples: dislocations, twins, porosity and phase transformations

    NASA Astrophysics Data System (ADS)

    Bringa, Eduardo

    2015-06-01

    Atomistic molecular dynamics (MD) simulations of shock compression of metals often display tremendous plastic activity in the material, including immense dislocation densities during loading, of the order of 1e16-1e17m-2. These high densities are in stark contrast with dislocation densities in recovered samples, measured by electron microscopy to be the order of 1e13-1e14m-2. This large disparity sometimes generated lack of confidence in simulation results as representative of experimental results, but the outlook has changed in the last few years thanks to novel experiments estimating dislocation densities during loading, and thanks to new simulations trying to mimic recovery of shocked samples. Experiments measuring instability growth, or using dynamic X-Ray Diffraction seem to agree with the immense dislocation densities predicted by MD. Simulated recovery has been shown to provide significant reduction of dislocation densities in fcc samples. Here it will be shown that this is also true in bcc Ta samples, where low dislocation mobility might have been expected to reduce dislocation disappearance. In addition to dislocations, recovered samples might display twins and porosity. Twinning has been observed in many loading simulations, but it might be reversed upon unloading. On the other hand, unloading itself might cause twinning, as it will be discussed for the case of polycrystalline Fe. Regarding porosity, it might appear due to different scenarios. For instance, dislocation recovery in fcc Au leads to vacancy clusters which would then decay into the stacking fault tetrahedra (SFTs) observed experimentally in recovered samples. Finally, phase transformations might occur during loading, including solid-solid transformations and melting. Recovery might revert those phase transformations, as it has been shown for Fe, or it might lead to further transformations and changes in the microstructure, as it will be shown for additional examples. EMB thanks support from

  19. 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.

  20. Simulation of dislocation accumulation in ULSI cells with STI structure

    NASA Astrophysics Data System (ADS)

    Ohashi, Tetsuya; Sato, Michihiro; Maruizumi, Takuya; Kitagawa, Isao

    2003-06-01

    Periodic structure of the shallow trench isolation (STI) type ULSI cells is generally used for the latest semiconductor devices. However, dislocations sometimes accumulate in the electron channel when the device size becomes small, and they have an enormous effect on the electronic state and obstruct the device from normal operation. In this paper, we numerically model the periodic structure of the STI type ULSI cells, and analyze the plastic slip that takes place during the oxidation process of oxide film area. The slip deformation is analyzed by a crystal plasticity analysis software, which has been developed on the basis of finite element technique, and we evaluate the accumulation of dislocations that accompany plastic slip. The results show stress concentrations at the shoulder part of the device area and the bottom corners of the trench for the device isolation, and the high stresses at these area cause plastic slip and dislocation accumulation. The direction of these dislocation lines are shown to be mostly parallel to the trench direction and dislocations are approximately 60° mixed type.

  1. Simulations of dislocation pile-ups at assymetric tilt boundaries in aluminum

    SciTech Connect

    Valone, Steven; Wang, Jian M; Hoagland, Richard C; Germann, Timothy C

    2011-01-21

    Materials deformation processes are increasingly approachable through the both conventional and accelerated molecular dynamics. In one deformation process, dislocation pile-up at a grain boundary, a greater understanding is required as to how dislocations transmit through grain boundaries, causing plastic deformation, or reflect and reconstruct the grain boundary, but with no macroscopic deformation. Here dislocation pile-ups in an alwninum bicrystal with an asymmetric tilt grain boundary are simulated atomistically, introducing effects of dislocation interactions beyond linear elastic ones. The observed responses as functions of the number of explicitly modeled dislocations and the magnitude of the applied stress are discussed. Typical conditions for the simulations consist of thermal relaxation room temperature, five active dislocations inserted within a 6.5-million-atom cell, and an additional fourteen dislocations represented within the atomistic simulation by their elastic strain fields. The dislocations are initially distributed according to linear elastic estimates of their positions in a double-ended pile-up from a chosen far-field stress. The whole cell is allowed to relax according to a procedure to be described. In the ensuing simulations, the system is propagated for some substantial period of time (lOs of ps), followed by small increments of strain. After a number of such increments, we observe all of the anticipated events. Usually several of the closest dislocations are absorbed into the grain boundary, resulting in varying amounts of reconstruction. Reflections from the boundary are common and show a strong dependence on sample thickness. Transmission events are seen on both slip systems in the other grain. The particulars of these events will be described as well.

  2. Investigation of crack tip dislocation emission in aluminum using multiscale molecular dynamics simulation and continuum modeling

    NASA Astrophysics Data System (ADS)

    Yamakov, V. I.; Warner, D. H.; Zamora, R. J.; Saether, E.; Curtin, W. A.; Glaessgen, E. H.

    2014-04-01

    This work investigates the dislocation nucleation processes that occur at the tip of a crack in aluminum under a broad range of crystallographic orientations and temperatures. A concurrent multiscale molecular dynamics - continuum simulation framework is employed. The results are then interpreted using a Peierls continuum model that uses finite temperature material properties derived from molecular dynamics simulation. Under ramped loading, partial dislocation nucleation at the crack tip is found to lead to both full dislocation emission and twinning, depending upon the orientation, temperature, and magnitude of the applied load in the simulation. The origins of the dependencies are made apparent by the Peierls continuum model. The continuum model suggests that in many instances dislocation nucleation from the crack tip can be considered to be a strain rate independent process, yet still temperature dependent through the temperature dependence of the stacking fault energies and elastic constants.

  3. 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)

  4. Dislocation Patterns and the Similitude Principle: 2.5D Mesoscale Simulations

    NASA Astrophysics Data System (ADS)

    Gómez-García, D.; Devincre, B.; Kubin, L. P.

    2006-03-01

    During plastic flow of crystalline solids, dislocations self-organize in the form of patterns, with a wavelength that is inversely proportional to stress. After four decades of investigations, the origin of this property is still under discussion. We show that dislocation patterns verifying the principle of similitude can be obtained from dynamics simulations of double slip. These patterns are formed in the presence of long- and short-range interactions, but they are not significantly modified when only short-range interactions are present. This new insight into dislocation patterning phenomena has important implications regarding current models.

  5. Large-scale molecular dynamics simulations of dislocation intersection in copper

    PubMed

    Zhou; Preston; Lomdahl; Beazley

    1998-03-01

    The results of massively parallel three-dimensional molecular dynamics simulations of the perpendicular intersection of extended dislocations in copper are reported. The intersection process, which involves three of the four possible 111 glide planes in the face-centered cubic lattice, begins with junction formation, followed by unzipping, partial dislocation bowing, cutting, and, finally, unit jog formation. The investigation provides insights into this complex atomistic process, which is currently not accessible to experimental investigation. PMID:9488649

  6. An adaptive synchronization protocol for parallel discrete event simulation

    SciTech Connect

    Bisset, K.R.

    1998-12-01

    Simulation, especially discrete event simulation (DES), is used in a variety of disciplines where numerical methods are difficult or impossible to apply. One problem with this method is that a sufficiently detailed simulation may take hours or days to execute, and multiple runs may be needed in order to generate the desired results. Parallel discrete event simulation (PDES) has been explored for many years as a method to decrease the time taken to execute a simulation. Many protocols have been developed which work well for particular types of simulations, but perform poorly when used for other types of simulations. Often it is difficult to know a priori whether a particular protocol is appropriate for a given problem. In this work, an adaptive synchronization method (ASM) is developed which works well on an entire spectrum of problems. The ASM determines, using an artificial neural network (ANN), the likelihood that a particular event is safe to process.

  7. 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.

  8. 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. PMID:25142180

  9. 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.

  10. 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

  11. A discrete simulation of 2-D fluid flow on TERASYS

    SciTech Connect

    Mullins, P.G.; Krolak, P.D.

    1995-12-01

    A discrete simulation of two-dimensional (2-D) fluid flow, on a recently designed novel architecture called TERASYS is presented. The simulation uses a cellular automaton approach, implemented in a new language called data-parallel bit C (dbC). A performance comparison between our implementation on TERASYS and an implementation on the Connection Machine is discussed. We comment briefly on the suitability of the TERASYS system for modeling fluid flow using cellular automata.

  12. 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.

  13. Continuum dislocation dynamics: Towards a physical theory of crystal plasticity

    NASA Astrophysics Data System (ADS)

    Hochrainer, Thomas; Sandfeld, Stefan; Zaiser, Michael; Gumbsch, Peter

    2014-02-01

    The plastic deformation of metals is the result of the motion and interaction of dislocations, line defects of the crystalline structure. Continuum models of plasticity, however, remain largely phenomenological to date, usually do not consider dislocation motion, and fail when materials behavior becomes size dependent. In this work we present a novel plasticity theory based on systematic physical averages of the kinematics and dynamics of dislocation systems. We demonstrate that this theory can predict microstructure evolution and size effects in accordance with experiments and discrete dislocation simulations. The theory is based on only four internal variables per slip system and features physical boundary conditions, dislocation pile ups, dislocation curvature, dislocation multiplication and dislocation loss. The presented theory therefore marks a major step towards a physically based theory of crystal plasticity.

  14. Scale-free phase field theory of dislocations.

    PubMed

    Groma, István; Vandrus, Zoltán; Ispánovity, Péter Dusán

    2015-01-01

    According to recent experimental and numerical investigations, if a characteristic length (such as grain size) of a specimen is in the submicron size regime, several new interesting phenomena emerge during the deformation. Since in such systems boundaries play a crucial role, to model the plastic response it is crucial to determine the dislocation distribution near the boundaries. In this Letter, a phase-field-type continuum theory of the time evolution of an ensemble of parallel edge dislocations with identical Burgers vectors, corresponding to the dislocation geometry near internal boundaries, is presented. Since the dislocation-dislocation interaction is scale free (1/r), apart from the average dislocation spacing the theory cannot contain any length scale parameter. As shown, the continuum theory suggested is able to recover the dislocation distribution near boundaries obtained by discrete dislocation dynamics simulations. PMID:25615479

  15. Scale-Free Phase Field Theory of Dislocations

    NASA Astrophysics Data System (ADS)

    Groma, István; Vandrus, Zoltán; Ispánovity, Péter Dusán

    2015-01-01

    According to recent experimental and numerical investigations, if a characteristic length (such as grain size) of a specimen is in the submicron size regime, several new interesting phenomena emerge during the deformation. Since in such systems boundaries play a crucial role, to model the plastic response it is crucial to determine the dislocation distribution near the boundaries. In this Letter, a phase-field-type continuum theory of the time evolution of an ensemble of parallel edge dislocations with identical Burgers vectors, corresponding to the dislocation geometry near internal boundaries, is presented. Since the dislocation-dislocation interaction is scale free (1 /r ), apart from the average dislocation spacing the theory cannot contain any length scale parameter. As shown, the continuum theory suggested is able to recover the dislocation distribution near boundaries obtained by discrete dislocation dynamics simulations.

  16. 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.

  17. Molecular simulation of dislocation motion in magnesium alloys under high strain rates

    NASA Astrophysics Data System (ADS)

    Yi, Peng; Cammarata, Robert; Falk, Michael

    Dislocation motion of < a>dislocations on the basal and the prismatic planes under simple shear was studied using molecular simulations in Mg/Al and Mg/Y alloys. The critical resolved shear stress (CRSS) was calculated at temperature from 0K to 500K with solute concentrations from 0 to 7 at.%. The strain rates of 106-108 s-1 used in the simulation correspond to experimental strain rates of 101-105 s-1 based on Orowan's equation. Basal slip is dominated by the < a>edge dislocations. Solute hardening to the CRSS follows a power law, cn, where c is the solute concentration. The exponent n transitions from close to 2/3 at low temperature to close to 1 at high temperature. Temperature and strain rate effects on the CRSS are captured by Kocks model based on thermally activated events. Prismatic slip is controlled by the < a>screw dislocation that cross-slips between the basal and the prismatic planes, in a locking-unlocking pattern. Temperature affects the slip kinetics through the diffusion of the screw dislocation on the basal plane, which leads to vacancy and loop generation. Solute softening was observed for both Mg/Al and Mg/Y alloys. The softening on prismatic slip is due to the solute pinning effect on the basal plane, and Al is more effective in softening.

  18. Fracture toughness from atomistic simulations: Brittleness induced by emission of sessile dislocations

    SciTech Connect

    Farkas, D.

    1998-08-04

    Using atomistic simulations of crack response for intermetallic materials the author shows that when the emitted dislocations are sessile and stay in the immediate vicinity of the crack tip the emitted dislocations can actually lead to brittle failure. She present the results of an atomistic simulation study of the simultaneous dislocation emission and crack propagation process in this class of materials. She used a molecular statics technique with embedded atom (EAM) potentials developed for NiAl. The crystal structure of NiAl is the CsCl type (B2) with a lattice parameter of 0.287 nm, which is reproduced by the potential together with the cohesive energy and elastic constants. The compound stays ordered up to the melting point, indicating a strong tendency towards chemical ordering with a relatively high energy of the antiphase boundary (APB). As a result of this relatively large energy the dislocations of 1/2<111> type Burgers vectors imply a high energy and the deformation process occurs via the larger <100> type dislocations.

  19. Atomistic simulations of the formation of -component dislocation loops in α-zirconium

    NASA Astrophysics Data System (ADS)

    Dai, Cong; Balogh, Levente; Yao, Zhongwen; Daymond, Mark R.

    2016-09-01

    The formation of -component dislocation loops in α-Zr is believed to be responsible for the breakaway irradiation growth experimentally observed under high irradiation fluences. However, while -loop growth is well described by existing models, the atomic mechanisms responsible for the nucleation of -component dislocation loops are still not clear. In the present work, both interstitial and vacancy -type dislocation loops are initially equilibrated at different temperatures. Cascades simulations in the vicinity of the -type loops are then performed by selecting an atom as the primary knock-on atoms (PKAs) with different kinetic energies, using molecular dynamics simulations. No -component dislocation loop was formed in cascades simulations with a 10 keV PKA, but -component interstitial loops were observed after the interaction between discontinuous 50 keV PKAs and pre-existing -type interstitial loops. The comparisons of cascades simulations in volumes having pre-existing -type interstitial and vacancy loops suggest that the reaction between the PKAs and -type interstitial loops is responsible for the formation of -component interstitial loops.

  20. 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.

  1. 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.

  2. 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. PMID:10991054

  3. 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

  4. Discretely Integrated Condition Event (DICE) Simulation for Pharmacoeconomics.

    PubMed

    Caro, J Jaime

    2016-07-01

    Several decision-analytic modeling techniques are in use for pharmacoeconomic analyses. Discretely integrated condition event (DICE) simulation is proposed as a unifying approach that has been deliberately designed to meet the modeling requirements in a straightforward transparent way, without forcing assumptions (e.g., only one transition per cycle) or unnecessary complexity. At the core of DICE are conditions that represent aspects that persist over time. They have levels that can change and many may coexist. Events reflect instantaneous occurrences that may modify some conditions or the timing of other events. The conditions are discretely integrated with events by updating their levels at those times. Profiles of determinant values allow for differences among patients in the predictors of the disease course. Any number of valuations (e.g., utility, cost, willingness-to-pay) of conditions and events can be applied concurrently in a single run. A DICE model is conveniently specified in a series of tables that follow a consistent format and the simulation can be implemented fully in MS Excel, facilitating review and validation. DICE incorporates both state-transition (Markov) models and non-resource-constrained discrete event simulation in a single formulation; it can be executed as a cohort or a microsimulation; and deterministically or stochastically. PMID:26961779

  5. Atomistic simulation studies of size effects in plasticity and dislocation patterning

    NASA Astrophysics Data System (ADS)

    Weingarten, Neil Scott

    Experimental studies of deformation of crystalline solids have demonstrated that the hardness of a material in the plastic, or inelastic, regime is inversely related to the size of the sample, for samples up to a few hundred microns in size. It has also been observed that a material's mechanical response to deformation depends on the structure and patterning of dislocations, or defects, in the material. The underlying mechanisms behind dislocation patterning and size effects in plasticity are not well understood. To study these effects, atomistic Monte Carlo simulations of bending a Lennard-Jones single crystal in two dimensions are performed. In these simulations, when dislocations reach sufficient density, they coalesce to form grain boundaries. A reverse-size effect is demonstrated, which can be attributed to a shortage of dislocation sources and high effective strain rate. The effects of crystal orientation, temperature, and strain rate are explored, and a scaling relationship between size- and rate-effects is proposed. In one simulation, an instability in grain boundary evolution suggests a novel mechanism for hillock formation on metal surfaces. Simulations of pure compression are also performed on both single crystal and polycrystalline samples, and the results are compared to those involving bending. An effective means of expanding the capabilities of simulation techniques is through multiscale algorithms. The performance of a coupled atomistics-continuum formulation has been tested on surface relaxation simulations of gold, as well as 2-d and 3-d simulations of gold nanowire under applied compression. The coupling algorithm involves communication between the coarse and fine scales via ghost atoms, and the energy contribution from bonds between real and ghost atoms is weighted such that the energy is minimized based on a consistency condition of homogeneous deformation. The algorithm was updated to allow the use of Embedded Atom Method (EAM) potentials

  6. Comprehensive molecular dynamics simulations of the stacking fault tetrahedron interacting with a mixed dislocation at elevated temperature

    NASA Astrophysics Data System (ADS)

    Fan, Haidong; Wang, Qingyuan; Ouyang, Chaojun

    2015-10-01

    The defect-free channels were frequently observed in irradiated materials, i.e. copper, as a result of the stacking fault tetrahedron (SFT) interactions with dislocations. However, the underlying mechanisms for this process are still unclear to date. To address them, a comprehensive study on the interactions between SFTs and mixed dislocations was performed using molecular dynamics simulations. In particular, eight interaction geometries were considered, in terms of the dislocation Burgers vector directions, dislocation gliding directions and intersection positions on SFT. Various interaction outcomes were revealed after dislocation detachment. (1) SFT is fully absorbed through the transformation into Lomer dislocations, and subsequently moves out of free surfaces along the dislocation. (2) SFT is partially absorbed with the absorbed SFT base moving out of free surfaces along the dislocation. (3) SFT is not absorbed but sheared with ledges left on the SFT faces. (4) SFT is unaffected by the mixed dislocation. The current simulations, especially the full SFT absorption, provide important insights into the forming mechanisms of defect-free channels in irradiated materials.

  7. 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. PMID:26922594

  8. Tracking colloid transport in porous media using discrete flow fields and sensitivity of simulated colloid deposition to space discretization.

    PubMed

    Li, Zhelong; Zhang, Dongxiao; Li, Xiqing

    2010-02-15

    Advances in pore structure characterization and lattice-Boltzmann (LB) simulations of flow fields in pore spaces are making mechanistic simulations of colloid transport in real porous media a realistic goal. The primary challenge to reach this goal may be the computational demand of LB flow simulations in discretized porous medium domains at an assemblage scale. In this work, flow fields in simple cubic and dense packing systems were simulated at different discretization resolutions using the LB method. The simulated flow fields were incorporated into to a three-dimensional particle tracking model to simulate colloid transport in the two systems. The simulated colloid deposition tended to become asymptotic at a critical discretization resolution (voxel-grain size ratio = 0.01) at groundwater flow regimes for colloids down to submicrometer level under favorable conditions and down to around 1 microm under unfavorable conditions. The average simulated fluid velocities near grain surfaces were extracted to explain the sensitivities of simulated depositions to space discretization under both conditions. At the critical discretization resolution, current computation capacity would allow flow simulations and particle tracking in assemblage porous medium domains. In addition, particle tracking simulations revealed that colloids may be retained in flow vortices under conditions both favorable and unfavorable for deposition. Colloid retention in flow vortices has been proposed only very recently. Here we provide a mechanistic confirmation to this novel retention process. PMID:20088544

  9. Identification of micro parameters for discrete element simulation of agglomerates

    NASA Astrophysics Data System (ADS)

    Palis, Stefan; Antonyuk, Sergiy; Dosta, Maksym; Heinrich, Stefan

    2013-06-01

    The mechanical behaviour of solid particles like agglomerates, granules or crystals strongly depends on their micro structure, e.g. structural defects and porosity. In order to model the mechanical behaviour of these inhomogeneous media the discrete element method has been proven to be an appropriate tool. The model parameters used are typically micro parameters like bond stiffness, particle-particle contact stiffness, strength of the bonds. Due to the lack of general methods for a direct micro parameter determination, normally laborious parameter adaptation has to be done in order to fit experiment and simulation. In this contribution a systematic and automatic way for parameter adaptation using real experiments is proposed. Due to the fact, that discrete element models are typically systems of differential equations of very high order, gradient based methods are not suitable. Hence, the focus will be on derivative free methods.

  10. Attenuation of the Dynamic Yield Point of Shocked Aluminum Using Elastodynamic Simulations of Dislocation Dynamics

    NASA Astrophysics Data System (ADS)

    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.

  11. 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. PMID:25978237

  12. Dislocation processes in the deformation of nanocrystalline aluminium by molecular-dynamics simulation.

    PubMed

    Yamakov, Vesselin; Wolf, Dieter; Phillpot, Simon R; Mukherjee, Amiya K; Gleiter, Herbert

    2002-09-01

    The mechanical behaviour of nanocrystalline materials (that is, polycrystals with a grain size of less than 100 nm) remains controversial. Although it is commonly accepted that the intrinsic deformation behaviour of these materials arises from the interplay between dislocation and grain-boundary processes, little is known about the specific deformation mechanisms. Here we use large-scale molecular-dynamics simulations to elucidate this intricate interplay during room-temperature plastic deformation of model nanocrystalline Al microstructures. We demonstrate that, in contrast to coarse-grained Al, mechanical twinning may play an important role in the deformation behaviour of nanocrystalline Al. Our results illustrate that this type of simulation has now advanced to a level where it provides a powerful new tool for elucidating and quantifying--in a degree of detail not possible experimentally--the atomic-level mechanisms controlling the complex dislocation and grain-boundary processes in heavily deformed materials with a submicrometre grain size. PMID:12618848

  13. Modeling the creep properties of olivine by 2.5-dimensional dislocation dynamics simulations

    NASA Astrophysics Data System (ADS)

    Boioli, Francesca; Carrez, Philippe; Cordier, Patrick; Devincre, Benoit; Marquille, Matthieu

    2015-07-01

    In this work we performed 2.5-dimensional (2.5D) dislocation dynamics simulations coupling climb with the glide dislocation motion to model the creep behavior of olivine, one of the main component of the Earth's upper mantle. In particular, we present an application of this method to determine the creep strain rate in a material with high lattice resistance, such as olivine. We show that by including the climb mechanism we reach steady state creep conditions. Moreover, we find that a creep power law with a stress exponent close to 3 can be extracted from our simulations and we provide a model based on Orowan's law to predict the creep strain rates in the high temperature and low stress regime. The model presented is relevant to describe the plastic flow of olivine in the Earth's mantle deformation conditions and can be useful to derive the high temperature creep behavior of other materials.

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

    DOE PAGESBeta

    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

  15. Dislocation processes in the deformation of nanocrystalline aluminum by molecular-dynamics simulation.

    SciTech Connect

    Yamakov, V.; Wolf, D.; Phillpot, S. R.; Mukherjee, A. K.; Gleiter, H.; Materials Science Division; Univ. of California; Forschungszentrum Karlsruhe

    2002-09-01

    The mechanical behaviour of nanocrystalline materials (that is, polycrystals with a grain size of less than 100 nm) remains controversial. Although it is commonly accepted that the intrinsic deformation behaviour of these materials arises from the interplay between dislocation and grain-boundary processes, little is known about the specific deformation mechanisms. Here we use large-scale molecular-dynamics simulations to elucidate this intricate interplay during room-temperature plastic deformation of model nanocrystalline Al microstructures. We demonstrate that, in contrast to coarse-grained Al, mechanical twinning may play an important role in the deformation behaviour of nanocrystalline Al. Our results illustrate that this type of simulation has now advanced to a level where it provides a powerful new tool for elucidating and quantifying-in a degree of detail not possible experimentally-the atomic-level mechanisms controlling the complex dislocation and grain-boundary processes in heavily deformed materials with a submicrometre grain size.

  16. 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.

  17. BioNSi: A Discrete Biological Network Simulator Tool.

    PubMed

    Rubinstein, Amir; Bracha, Noga; Rudner, Liat; Zucker, Noga; Sloin, Hadas E; Chor, Benny

    2016-08-01

    Modeling and simulation of biological networks is an effective and widely used research methodology. The Biological Network Simulator (BioNSi) is a tool for modeling biological networks and simulating their discrete-time dynamics, implemented as a Cytoscape App. BioNSi includes a visual representation of the network that enables researchers to construct, set the parameters, and observe network behavior under various conditions. To construct a network instance in BioNSi, only partial, qualitative biological data suffices. The tool is aimed for use by experimental biologists and requires no prior computational or mathematical expertise. BioNSi is freely available at http://bionsi.wix.com/bionsi , where a complete user guide and a step-by-step manual can also be found. PMID:27354160

  18. Controlling seepage in discrete particle simulations of biological systems.

    PubMed

    Gardiner, Bruce S; Joldes, Grand R; Wong, Kelvin K L; Tan, Chin Wee; Smith, David W

    2016-08-01

    It is now commonplace to represent materials in a simulation using assemblies of discrete particles. Sometimes, one wishes to maintain the integrity of boundaries between particle types, for example, when modelling multiple tissue layers. However, as the particle assembly evolves during a simulation, particles may pass across interfaces. This behaviour is referred to as 'seepage'. The aims of this study were (i) to examine the conditions for seepage through a confining particle membrane and (ii) to define some simple rules that can be employed to control seepage. Based on the force-deformation response of spheres with various sizes and stiffness, we develop analytic expressions for the force required to move a 'probe particle' between confining 'membrane particles'. We analyse the influence that particle's size and stiffness have on the maximum force that can act on the probe particle before the onset of seepage. The theoretical results are applied in the simulation of a biological cell under unconfined compression. PMID:26629728

  19. Transport and discrete particle noise in gyrokinetic simulations

    NASA Astrophysics Data System (ADS)

    Jenkins, Thomas; Lee, W. W.

    2006-10-01

    We present results from our recent investigations regarding the effects of discrete particle noise on the long-time behavior and transport properties of gyrokinetic particle-in-cell simulations. It is found that the amplitude of nonlinearly saturated drift waves is unaffected by discreteness-induced noise in plasmas whose behavior is dominated by a single mode in the saturated state. We further show that the scaling of this noise amplitude with particle count is correctly predicted by the fluctuation-dissipation theorem, even though the drift waves have driven the plasma from thermal equilibrium. As well, we find that the long-term behavior of the saturated system is unaffected by discreteness-induced noise even when multiple modes are included. Additional work utilizing a code with both total-f and δf capabilities is also presented, as part of our efforts to better understand the long- time balance between entropy production, collisional dissipation, and particle/heat flux in gyrokinetic plasmas.

  20. Discrete Stochastic Simulation Methods for Chemically Reacting Systems

    PubMed Central

    Cao, Yang; Samuels, David C.

    2012-01-01

    Discrete stochastic chemical kinetics describe the time evolution of a chemically reacting system by taking into account the fact that in reality chemical species are present with integer populations and exhibit some degree of randomness in their dynamical behavior. In recent years, with the development of new techniques to study biochemistry dynamics in a single cell, there are increasing studies using this approach to chemical kinetics in cellular systems, where the small copy number of some reactant species in the cell may lead to deviations from the predictions of the deterministic differential equations of classical chemical kinetics. This chapter reviews the fundamental theory related to stochastic chemical kinetics and several simulation methods that are based on that theory. We focus on non-stiff biochemical systems and the two most important discrete stochastic simulation methods: Gillespie's Stochastic Simulation Algorithm (SSA) and the tau-leaping method. Different implementation strategies of these two methods are discussed. Then we recommend a relatively simple and efficient strategy that combines the strengths of the two methods: the hybrid SSA/tau-leaping method. The implementation details of the hybrid strategy are given here and a related software package is introduced. Finally, the hybrid method is applied to simple biochemical systems as a demonstration of its application. PMID:19216925

  1. 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.

  2. 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.

  3. Discrete-Event Simulation Models of Plasmodium falciparum Malaria

    PubMed Central

    McKenzie, F. Ellis; Wong, Roger C.; Bossert, William H.

    2008-01-01

    We develop discrete-event simulation models using a single “timeline” variable to represent the Plasmodium falciparum lifecycle in individual hosts and vectors within interacting host and vector populations. Where they are comparable our conclusions regarding the relative importance of vector mortality and the durations of host immunity and parasite development are congruent with those of classic differential-equation models of malaria, epidemiology. However, our results also imply that in regions with intense perennial transmission, the influence of mosquito mortality on malaria prevalence in humans may be rivaled by that of the duration of host infectivity. PMID:18668185

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

    SciTech Connect

    Qian Chen

    2008-08-18

    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.

  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. Discrete Element Method Simulation of Nonlinear Viscoelastic Stress Wave Problems

    NASA Astrophysics Data System (ADS)

    Tang, Zhiping; Horie, Y.; Wang, Wenqiang

    2002-07-01

    A DEM(Discrete Element Method) simulation of nonlinear viscoelastic stress wave problems is carried out. The interaction forces among elements are described using a model in which neighbor elements are linked by a nonlinear spring and a certain number of Maxwell components in parallel. By making use of exponential relaxation moduli, it is shown that numerical computation of the convolution integral does not require storing and repeatedly calculating strain history, so that the computational cost is dramatically reduced. To validate the viscoelastic DM2 code1, stress wave propagation in a Maxwell rod with one end subjected to a constant stress loading is simulated. Results excellently fit those from the characteristics calculation. The code is then used to investigate the problem of meso-scale damage in a plastic-bonded explosive under shock loading. Results not only show "compression damage", but also reveal a complex damage evolution. They demonstrate a unique capability of DEM in modeling heterogeneous materials.

  7. Discrete Element Method Simulation of Nonlinear Viscoelastic Stress Wave Problems

    NASA Astrophysics Data System (ADS)

    Wang, Wenqiang; Tang, Zhiping; Horie, Y.

    2002-07-01

    A DEM(Discrete Element Method) simulation of nonlinear viscoelastic stress wave problems is carried out. The interaction forces among elements are described using a model in which neighbor elements are linked by a nonlinear spring and a certain number of Maxwell components in parallel. By making use of exponential relaxation moduli, it is shown that numerical computation of the convolution integral does not require storing and repeatedly calculating strain history, so that the computational cost is dramatically reduced. To validate the viscoelastic DM2 code[1], stress wave propagation in a Maxwell rod with one end subjected to a constant stress loading is simulated. Results excellently fit those from the characteristics calculation. The code is then used to investigate the problem of meso-scale damage in a plastic-bonded explosive under shock loading. Results not only show "compression damage", but also reveal a complex damage evolution. They demonstrate a unique capability of DEM in modeling heterogeneous materials.

  8. Discreteness noise versus force errors in N-body simulations

    NASA Technical Reports Server (NTRS)

    Hernquist, Lars; Hut, Piet; Makino, Jun

    1993-01-01

    A low accuracy in the force calculation per time step of a few percent for each particle pair is sufficient for collisionless N-body simulations. Higher accuracy is made meaningless by the dominant discreteness noise in the form of two-body relaxation, which can be reduced only by increasing the number of particles. Since an N-body simulation is a Monte Carlo procedure in which each particle-particle force is essentially random, i.e., carries an error of about 1000 percent, the only requirement is a systematic averaging-out of these intrinsic errors. We illustrate these assertions with two specific examples in which individual pairwise forces are deliberately allowed to carry significant errors: tree-codes on supercomputers and algorithms on special-purpose machines with low-precision hardware.

  9. 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.

  10. 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.

  11. Discrete Element Method Simulations of Ice Floe Dynamics

    NASA Astrophysics Data System (ADS)

    Calantoni, J.; Bateman, S. P.; Shi, F.; Orzech, M.; Veeramony, J.

    2014-12-01

    Ice floes were modeled using LIGGGHTS, an open source discrete element method (DEM) software, where individual elements were bonded together to make floes. The bonds were allowed to break with a critical stress calibrated to existing laboratory measurements for the compressive, tensile, and flexural strength of ice floes. The DEM allows for heterogeneous shape and size distributions of the ice floes to evolve over time. We simulated the interaction between sea ice and ocean waves in the marginal ice zone using a coupled wave-ice system. The waves were modeled with NHWAVE, a non-hydrostatic wave model that predicts instantaneous surface elevation and the three-dimensional flow field. The ice floes and waves were coupled through buoyancy and drag forces. Preliminary comparisons with field and laboratory measurements for coupled simulations will be presented.

  12. Dislocation-nucleation-controlled deformation of Ni3Al nanocubes in molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Shreiber, Koren; Mordehai, Dan

    2015-12-01

    The strength of Ni3Al nanocubes under compression, as well as the underlying dislocation mechanisms, are analysed in molecular dynamics simulations. For this purpose, the bond-order parameters analysis is extended to multi-atomic systems in order to identify the intrinsic planar defects in Ni3Al. We benchmarked different interatomic potentials and compared the results with experimental ones. The different potentials resulted in different elastic responses under compression but all yielded abruptly at a compressive stress of about 7-8 GPa, followed by a large strain burst. The nanocubes yielded by nucleating Shockley partial dislocations at the vertices on ≤ft\\{1 1 1\\right\\} planes, leaving a structure of faulted planes. The mechanical response was found to be size independent, which we attribute to the cubical shape of the nanoparticle and the lack of stress gradients at its vertices.

  13. 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.

  14. 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

  15. Quenched pinning and collective dislocation dynamics.

    PubMed

    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

  16. 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.

  17. 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. PMID:11015901

  18. Study of Flapping Flight Using Discrete Vortex Method Based Simulations

    NASA Astrophysics Data System (ADS)

    Devranjan, S.; Jalikop, Shreyas V.; Sreenivas, K. R.

    2013-12-01

    In recent times, research in the area of flapping flight has attracted renewed interest with an endeavor to use this mechanism in Micro Air vehicles (MAVs). For a sustained and high-endurance flight, having larger payload carrying capacity we need to identify a simple and efficient flapping-kinematics. In this paper, we have used flow visualizations and Discrete Vortex Method (DVM) based simulations for the study of flapping flight. Our results highlight that simple flapping kinematics with down-stroke period (tD) shorter than the upstroke period (tU) would produce a sustained lift. We have identified optimal asymmetry ratio (Ar = tD/tU), for which flapping-wings will produce maximum lift and find that introducing optimal wing flexibility will further enhances the lift.

  19. Adaptive model reduction for nonsmooth discrete element simulation

    NASA Astrophysics Data System (ADS)

    Servin, Martin; Wang, Da

    2016-03-01

    A method for adaptive model order reduction for nonsmooth discrete element simulation is developed and analysed in numerical experiments. Regions of the granular media that collectively move as rigid bodies are substituted with rigid bodies of the corresponding shape and mass distribution. The method also support particles merging with articulated multibody systems. A model approximation error is defined and used to derive conditions for when and where to apply reduction and refinement back into particles and smaller rigid bodies. Three methods for refinement are proposed and tested: prediction from contact events, trial solutions computed in the background and using split sensors. The computational performance can be increased by 5-50 times for model reduction level between 70-95 %.

  20. 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.

  1. 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. PMID:26465582

  2. Microcanonical ensemble simulation method applied to discrete potential fluids

    NASA Astrophysics Data System (ADS)

    Sastre, Francisco; Benavides, Ana Laura; Torres-Arenas, José; Gil-Villegas, Alejandro

    2015-09-01

    In this work we extend the applicability of the microcanonical ensemble simulation method, originally proposed to study the Ising model [A. Hüller and M. Pleimling, Int. J. Mod. Phys. C 13, 947 (2002), 10.1142/S0129183102003693], to the case of simple fluids. An algorithm is developed by measuring the transition rates probabilities between macroscopic states, that has as advantage with respect to conventional Monte Carlo NVT (MC-NVT) simulations that a continuous range of temperatures are covered in a single run. For a given density, this new algorithm provides the inverse temperature, that can be parametrized as a function of the internal energy, and the isochoric heat capacity is then evaluated through a numerical derivative. As an illustrative example we consider a fluid composed of particles interacting via a square-well (SW) pair potential of variable range. Equilibrium internal energies and isochoric heat capacities are obtained with very high accuracy compared with data obtained from MC-NVT simulations. These results are important in the context of the application of the Hüller-Pleimling method to discrete-potential systems, that are based on a generalization of the SW and square-shoulder fluids properties.

  3. 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

  4. Internal stresses in a homogenized representation of dislocation microstructures

    NASA Astrophysics Data System (ADS)

    Schmitt, Severin; Gumbsch, Peter; Schulz, Katrin

    2015-11-01

    To develop a continuum theory based on the evolution of dislocation microstructures, two challenges have to be resolved: the correct representation of the kinematics of dislocation motion in terms of dislocation density and the formulation of a mobility law reflecting an effective description of the physical behavior of the discrete many-body problem. Kröner's classical continuum theory has inspired different approaches to model plasticity based on the motion of dislocations. Amongst them, the Continuum Dislocation Dynamics (CDD) theory was formulated as a generalization of the classical theory. The CDD theory allows for a continuous representation of the evolution of dislocation microstructures and is found to be kinematically complete. Here, a numerical formulation of the CDD theory is presented and constitutive laws for the incorporation of dislocation interactions are derived based on the representation of the dislocation microstructure in two dimensions. An error measure is introduced to analyze the constitutive law and the results are compared to discrete dislocation dynamics simulations. Important aspects for the implementation of a 3D theory are discussed.

  5. Impact and Penetration of Granular Materials by Discrete Element Simulations

    NASA Astrophysics Data System (ADS)

    Garvin, Justin W.; Lechman, Jeremy B.; Lane, J. Matthew D.

    2008-03-01

    Granular material response to impact is important in a range of fields, from munitions delivery, to meteorite collision and crater formation. Recently a model for the force experienced on a penetrator has been proposed [L.S. Tsimring and D. Volfson, Powders and Grains 2005, 1215-1223] and shown to fit experimental data well [H. Katsuragi and D.J. Durian, Nature Physics, Vol. 3, June 2007]. This model describes two components of the force: i) a velocity dependent, depth independent term related to the inertial force required to mobilize a volume of grains in front of the penetrator; and ii) a velocity independent, depth dependent, Coulomb friction-like term. In the current study, massively parallel, discrete element simulations have been performed to study the penetration of a large spherical impactor into a multi-million particle bed of granular material. Results agree with previous work for slow impact speeds (< 400cm/s). In addition, the current work extends the comparison with the proposed model to higher speeds (˜1000cm/s). The physics of the phenomenon is discussed along with the challenges for modeling and simulation in the even higher velocity regime.

  6. Discrete Kinetic Models from Funneled Energy Landscape Simulations

    PubMed Central

    Burger, Anat; Craig, Patricio O.; Komives, Elizabeth A.; Wolynes, Peter G.

    2012-01-01

    A general method for facilitating the interpretation of computer simulations of protein folding with minimally frustrated energy landscapes is detailed and applied to a designed ankyrin repeat protein (4ANK). In the method, groups of residues are assigned to foldons and these foldons are used to map the conformational space of the protein onto a set of discrete macrobasins. The free energies of the individual macrobasins are then calculated, informing practical kinetic analysis. Two simple assumptions about the universality of the rate for downhill transitions between macrobasins and the natural local connectivity between macrobasins lead to a scheme for predicting overall folding and unfolding rates, generating chevron plots under varying thermodynamic conditions, and inferring dominant kinetic folding pathways. To illustrate the approach, free energies of macrobasins were calculated from biased simulations of a non-additive structure-based model using two structurally motivated foldon definitions at the full and half ankyrin repeat resolutions. The calculated chevrons have features consistent with those measured in stopped flow chemical denaturation experiments. The dominant inferred folding pathway has an “inside-out”, nucleation-propagation like character. PMID:23251375

  7. 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.

  8. 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

  9. Singularity-free dislocation dynamics with strain gradient elasticity

    NASA Astrophysics Data System (ADS)

    Po, Giacomo; Lazar, Markus; Seif, Dariush; Ghoniem, Nasr

    2014-08-01

    The singular nature of the elastic fields produced by dislocations presents conceptual challenges and computational difficulties in the implementation of discrete dislocation-based models of plasticity. In the context of classical elasticity, attempts to regularize the elastic fields of discrete dislocations encounter intrinsic difficulties. On the other hand, in gradient elasticity, the issue of singularity can be removed at the outset and smooth elastic fields of dislocations are available. In this work we consider theoretical and numerical aspects of the non-singular theory of discrete dislocation loops in gradient elasticity of Helmholtz type, with interest in its applications to three dimensional dislocation dynamics (DD) simulations. The gradient solution is developed and compared to its singular and non-singular counterparts in classical elasticity using the unified framework of eigenstrain theory. The fundamental equations of curved dislocation theory are given as non-singular line integrals suitable for numerical implementation using fast one-dimensional quadrature. These include expressions for the interaction energy between two dislocation loops and the line integral form of the generalized solid angle associated with dislocations having a spread core. The single characteristic length scale of Helmholtz elasticity is determined from independent molecular statics (MS) calculations. The gradient solution is implemented numerically within our variational formulation of DD, with several examples illustrating the viability of the non-singular solution. The displacement field around a dislocation loop is shown to be smooth, and the loop self-energy non-divergent, as expected from atomic configurations of crystalline materials. The loop nucleation energy barrier and its dependence on the applied shear stress are computed and shown to be in good agreement with atomistic calculations. DD simulations of Lome-Cottrell junctions in Al show that the strength of the

  10. Ab initio simulation of gap discrete breathers in strained graphene

    NASA Astrophysics Data System (ADS)

    Lobzenko, I. P.; Chechin, G. M.; Bezuglova, G. S.; Baimova, Yu. A.; Korznikova, E. A.; Dmitriev, S. V.

    2016-03-01

    The methods of the density functional theory were used for the first time for the simulation of discrete breathers in graphene. It is demonstrated that breathers can exist with frequencies lying in the gap of the phonon spectrum, induced by uniaxial tension of a monolayer graphene sheet in the "zigzag" direction (axis X), polarized in the "armchair" direction (axis Y). The found gap breathers are highly localized dynamic objects, the core of which is formed by two adjacent carbon atoms located on the Y axis. The atoms surrounding the core vibrate at much lower amplitudes along both the axes ( X and Y). The dependence of the frequency of these breathers on amplitude is found, which shows a soft type of nonlinearity. No breathers of this type were detected in the gap induced by stretching along the Y axis. It is shown that the breather vibrations may be approximated by the Morse oscillators, the parameters of which are determined from ab initio calculations. The results are of fundamental importance, as molecular dynamics calculations based on empirical potentials cannot serve as a reliable proof of the existence of breathers in crystals.

  11. Enhancing Complex System Performance Using Discrete-Event Simulation

    SciTech Connect

    Allgood, Glenn O; Olama, Mohammed M; Lake, Joe E

    2010-01-01

    In this paper, we utilize discrete-event simulation (DES) merged with human factors analysis to provide the venue within which the separation and deconfliction of the system/human operating principles can occur. A concrete example is presented to illustrate the performance enhancement gains for an aviation cargo flow and security inspection system achieved through the development and use of a process DES. The overall performance of the system is computed, analyzed, and optimized for the different system dynamics. Various performance measures are considered such as system capacity, residual capacity, and total number of pallets waiting for inspection in the queue. These metrics are performance indicators of the system's ability to service current needs and respond to additional requests. We studied and analyzed different scenarios by changing various model parameters such as the number of pieces per pallet ratio, number of inspectors and cargo handling personnel, number of forklifts, number and types of detection systems, inspection modality distribution, alarm rate, and cargo closeout time. The increased physical understanding resulting from execution of the queuing model utilizing these vetted performance measures identified effective ways to meet inspection requirements while maintaining or reducing overall operational cost and eliminating any shipping delays associated with any proposed changes in inspection requirements. With this understanding effective operational strategies can be developed to optimally use personnel while still maintaining plant efficiency, reducing process interruptions, and holding or reducing costs.

  12. Simulation of correlated discrete Weibull variables: A proposal and an implementation in the R environment

    NASA Astrophysics Data System (ADS)

    Barbiero, Alessandro

    2015-12-01

    Researchers in applied sciences are often concerned with multivariate random variables. In particular, multivariate discrete data often arise in many fields (statistical quality control, biostatistics, failure analysis, etc). Here we consider the discrete Weibull distribution as an alternative to the popular Poisson random variable and propose a procedure for simulating correlated discrete Weibull random variables, with marginal distributions and correlation matrix assigned by the user. The procedure indeed relies upon the gaussian copula model and an iterative algorithm for recovering the proper correlation matrix for the copula ensuring the desired correlation matrix on the discrete margins. A simulation study is presented, which empirically shows the performance of the procedure.

  13. Post-irradiation plastic deformation in bcc Fe grains investigated by means of 3D dislocation dynamics simulations

    NASA Astrophysics Data System (ADS)

    Gururaj, K.; Robertson, C.; Fivel, M.

    2015-04-01

    Post-irradiation tensile straining is investigated by means of three-dimensional dislocation dynamics simulations adapted to body centred cubic Fe. Namely, 1 μm Fe grains are strained at various temperatures in the 100-300 K range, in absence and in presence of radiation-induced defect dispersions. The defect-induced hardening is consistent with the disperse barrier effect up to 5 ×1021m-3 loops and is weakly dependent on the straining temperature. The dislocation-loops interaction rate augments with the accumulated plastic strain, loop density and strength; while it is mainly independent of the number of active slip systems and thermally activated screw dislocation mobility. An additional, radiation-induced hardening mechanism known as dislocation "decoration" is also implemented and tested for comparison. Those results show that the plastic flow localisation transition depends on the total yield point rise rather than on the lone, dispersed loop density. The simulation results are then rationalized through an original micro-mechanical model relating the grain-scale stress-strain behaviour to dislocation sub-structure formation and spreading. That model combines strain dependent and strain independent hardening mechanisms, which both contribute to the associated stress-strain response and plastic flow spreading.

  14. 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. PMID:26655887

  15. 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.

  16. Dislocation mean free paths and strain hardening of crystals.

    PubMed

    Devincre, B; Hoc, T; Kubin, L

    2008-06-27

    Predicting the strain hardening properties of crystals constitutes a long-standing challenge for dislocation theory. The main difficulty resides in the integration of dislocation processes through a wide range of time and length scales, up to macroscopic dimensions. In the present multiscale approach, dislocation dynamics simulations are used to establish a dislocation-based continuum model incorporating discrete and intermittent aspects of plastic flow. This is performed through the modeling of a key quantity, the mean free path of dislocations. The model is then integrated at the scale of bulk crystals, which allows for the detailed reproduction of the complex deformation curves of face-centered cubic crystals. Because of its predictive ability, the proposed framework has a large potential for further applications. PMID:18583605

  17. The effect of stacking fault energy on interactions between an edge dislocation and a spherical void by molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Asari, K.; Hetland, O. S.; Fujita, S.; Itakura, M.; Okita, T.

    2013-11-01

    Molecular dynamics simulations were conducted using a set of six interatomic potentials for FCC metals that differed only in stacking fault energy (SFE), to clarify the effect of SFE on interactions between a dissociated edge dislocation and a void. There are two different types of interaction mechanism: separate depinning of the individual partial dislocations and almost simultaneous depinning of the combined partial dislocations. The interaction mechanism depends on both the SFE and void size, and changes the absolute value of the critical resolved shear stress (CRSS) and its dependence on the SFE. In the separate depinning case, the CRSS is relatively low and is almost independent of the SFE, while in the simultaneous case, the CRSS is increases with SFE. The void size for which the change in interaction mechanism occurs increases with decreasing SFE.

  18. Stress relaxation and misfit dislocation nucleation in the growth of misfitting films: A molecular dynamics simulation study

    NASA Astrophysics Data System (ADS)

    Dong, Liang; Schnitker, Jurgen; Smith, Richard W.; Srolovitz, David J.

    1998-01-01

    The low-temperature growth and relaxation of misfitting films are analyzed on the basis of two-dimensional molecular dynamics simulations using Lennard-Jones potentials. The temporal evolution of the surface morphology and the mechanisms for misfit dislocation nucleation and stress relaxation are monitored. Pseudomorphic film growth is observed up to a critical thickness. In some cases, the formation of voids within the film relaxes some of the stress. At the critical thickness, dislocations nucleate and relax most of the misfit. The critical thickness increases with decreasing lattice mismatch and depends on the sign of the misfit. The critical thickness of compressively strained films is smaller than that of films with the same magnitude of misfit, but in tension. The mechanism of dislocation nucleation is different in tension and compression and, in all cases, is associated with the roughness of the film surface. In the compressive misfit case, dislocations nucleate by squeezing-out an atom at the base of surface depressions. In the tensile misfit case, however, the nucleation of misfit dislocations involves the concerted motion of a relatively large number of atoms, leading to insertion of an extra lattice (plane) row into an already continuous film. These results show that the critical thickness depends intimately on the film morphology which, in turn, is determined as an integral part of the film growth process.

  19. 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.

  20. Monte Carlo simulations of backscattering process in dislocation-containing SrTiO3 single crystal

    NASA Astrophysics Data System (ADS)

    Jozwik, P.; Sathish, N.; Nowicki, L.; Jagielski, J.; Turos, A.; Kovarik, L.; Arey, B.

    2014-05-01

    Studies of defects formation in crystals are of obvious importance in electronics, nuclear engineering and other disciplines where materials are exposed to different forms of irradiation. Rutherford Backscattering/Channeling (RBS/C) and Monte Carlo (MC) simulations are the most convenient tool for this purpose, as they allow one to determine several features of lattice defects: their type, concentration and damage accumulation kinetic. On the other hand various irradiation conditions can be efficiently modeled by ion irradiation method without leading to the radioactivity of the sample. Combination of ion irradiation with channeling experiment and MC simulations appears thus as a most versatile method in studies of radiation damage in materials. The paper presents the results on such a study performed on SrTiO3 (STO) single crystals irradiated with 320 keV Ar ions. The samples were analyzed also by using HRTEM as a complementary method which enables the measurement of geometrical parameters of crystal lattice deformation in the vicinity of dislocations. Once the parameters and their variations within the distance of several lattice constants from the dislocation core are known, they may be used in MC simulations for the quantitative determination of dislocation depth distribution profiles. The final outcome of the deconvolution procedure are cross-sections values calculated for two types of defects observed (RDA and dislocations).

  1. Advances in the theory of the Hall-Petch relation, dislocation pileups and dislocation sources

    NASA Astrophysics Data System (ADS)

    Friedman, Lawrence Henry

    Advances in the theory of dislocations are reported. The Hall-Petch relation is extended, and a continuum level simulation of curvilinear dislocations is developed and used to study the operation of Frank-Read sources. The Hall-Petch relation states that the yield stress, sigma y, or strength against plastic deformation of polycrystalline materials is enhanced by decreasing the grain diameter: sigma y = Kd--1/2 + sigma 0, with K and sigma0 constants. One explanation of this relation is that yielding results from stress concentrated by queues of dislocations known as pileups. The pileup theory of the Hall-Petch relation is extended in two ways. First, two important aspects of pileup formation are incorporated into the theory: the existence of a threshold stress for dislocation production and the necessity of a finite-sized dislocation-free region in which a dislocation source may operate. Using a continuum theory of dislocation pileups, a closed form expression is obtained for the dependence of yield stress on grain size and source characteristics. The continuum model agrees closely with the corresponding discrete dislocation model. Second, a scaling theory describing the strength of lamellar materials is developed. The Hall-Petch relation is found to result from the similarity between dislocation densities of pileups of different lengths and under different applied stresses. For multilayers, the scaling theory predicts sigma y = KΛ--a + sigma0, where Λ is the compositional wavelength of the multilayer and a is a material dependent exponent. The scaling theory is then enlarged to incorporate parameters important to the operation of dislocation sources. The simulation of curvilinear dislocations, based on linear isotropic elasticity theory, includes self stress and dislocation-dislocation interactions. The operation stress of a Frank-Read source is found as a function of source size. Additionally, the plastic strain produced by a continuously operating source was

  2. Shear faults and dislocation core structure simulations in B2 FeAl

    SciTech Connect

    Vailhe, C.; Farkas, D.

    1997-11-01

    Embedded atom potentials were derived for the Fe-Al system reproducing lattice and elastic properties of B2 FeAl. The structure and energy of vacancies, antisites and anti phase boundaries (APBs) were studied. A significant decrease in the APB energy was obtained for Fe-rich B2 alloys. Shear fault energies along the {l_brace}110{r_brace} and {l_brace}112{r_brace} planes were computed showing that stable planar faults deviated from the exact APB fault. Core structures and critical Peierls stress values were simulated for the <100> and <111> dislocations. The superpartials created in the dissociation reactions were not of the 1/2<111> type, but 1/8<334> in accordance with the stable planar fault in the {l_brace}110{r_brace} planes. The results obtained for these simulations are discussed in terms of the mechanical behavior of FeAl and in comparison with B2 NiAl.

  3. CREATING INTEROPERABLE MESHING AND DISCRETIZATION SOFTWARE: THE TERASCALE SIMULATION TOOLS AND TECHNOLOGY CENTER.

    SciTech Connect

    BROWN,D.; FREITAG,L.; GLIMM,J.

    2002-06-02

    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.

  4. 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.

  5. Revelation of nuclear tracks and dislocations: A Monte Carlo simulation of mineral etching

    NASA Astrophysics Data System (ADS)

    Stübner, Konstanze; Jonckheere, Raymond; Ratschbacher, Lothar

    2008-07-01

    A simple atomistic Monte Carlo simulation suggests that there are up to four stages in the evolution of an etch pit in the (0 0 1)-surface of an idealised regular lattice. During the first stage, the etch pit is an inverted pyramid; its horizontal and vertical dimensions increase at a constant rate; the apparent horizontal ( vh) and vertical ( vd) growth rates are faster than during all subsequent stages but nevertheless less than the step retreat rate ( vs) on account of surface etching ( vv). The pyramid apex is truncated in the second stage; it is thereafter bounded by an expanding bottom plane and shrinking lateral walls; this is accompanied by a gradual decrease of vh; vd drops to a negative value indicating a slow decrease of the etch-pit depth; the bottom plane acquires a concave-up curvature; the outward curvature of the walls, initiated during the first stage, increases. During the third stage the etch pit consists of a single concave-up bottom plane; vh and vd decrease at declining rates; consecutive etch-pit profiles are scalable in the horizontal direction. The hypothetical fourth stage is inferred but not documented by the simulations; it sets in when vh is reduced to zero; unless this corresponds to an as yet unidentified steady-state condition, the etch pit from here on forth shrinks until it eventually disappears altogether. The sole cause for this succession is the process of stochastic rounding of confined steps and faces. The triangular footprint of recoil-track, fission-track, ion-track and dislocation etch pits in trioctahedral mica and its compliance with the monoclinic symmetries implies that the relevant periodic bond chains are O-Mg/Fe-O chains in the octahedral layer. The size distribution of etched recoil tracks is due to (1) depth variations resulting from the size distribution of the latent tracks, (2) the random truncation of the surface tracks, (3) the variable rate of etch-pit enlargement and (4) the fact that new tracks are exposed

  6. Simple Continuous and Discrete Models for Simulating Replica Exchange Simulations of Protein Folding

    PubMed Central

    Zheng, Weihua; Andrec, Michael; Gallicchio, Emilio; Levy, Ronald M.

    2010-01-01

    The efficiency of temperature replica exchange (RE) simulations hinge on their ability to enhance conformational sampling at physiological temperatures by taking advantage of more rapid conformational interconversions at higher temperatures. While temperature RE is a parallel simulation technique that is relatively straightforward to implement, kinetics in the RE ensemble is complicated and there is much to learn about how best to employ RE simulations in computational biophysics. Protein folding rates often slow down above a certain temperature due to entropic bottlenecks. This “anti-Arrhenius” behavior represents a challenge for RE. However, it is far from straightforward to systematically explore the impact of this on RE by brute force molecular simulations, since RE simulations of protein folding are very difficult to converge. To understand some of the basic mechanisms that determine the efficiency of RE it is useful to study simplified low dimensionality systems that share some of the key characteristics of molecular systems. Results are presented concerning the efficiency of temperature RE on a continuous two-dimensional potential that contains an entropic bottleneck. Optimal efficiency was obtained when the temperatures of the replicas did not exceed the temperature at which the harmonic mean of the folding and unfolding rates is maximized. This confirms a result we previously obtained using a discrete network model of RE. Comparison of the efficiencies obtained using the continuous and discrete models makes it possible to identify non-Markovian effects which slow down equilibration of the RE ensemble on the more complex continuous potential. In particular, the rate of temperature diffusion and also the efficiency of RE is limited by the timescale of conformational rearrangements within free energy basins. PMID:18251533

  7. 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.

  8. 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.

  9. Dislocation dynamics in confined geometry

    NASA Astrophysics Data System (ADS)

    Gómez-García, D.; Devincre, B.; Kubin, L.

    1999-05-01

    A simulation of dislocation dynamics has been used to calculate the critical stress for a threading dislocation moving in a confined geometry. The optimum conditions for conducting simulations in systems of various sizes, down to the nanometer range, are defined. The results are critically compared with the available theoretical and numerical estimates for the problem of dislocation motion in capped layers.

  10. Dislocation shielding of a cohesive crack

    NASA Astrophysics Data System (ADS)

    Bhandakkar, Tanmay K.; Chng, Audrey C.; Curtin, W. A.; Gao, Huajian

    2010-04-01

    Dislocation interaction with a cohesive crack is of increasing importance to computational modelling of crack nucleation/growth and related toughening mechanisms in confined structures and under cyclic fatigue conditions. Here, dislocation shielding of a Dugdale cohesive crack described by a rectangular traction-separation law is studied. The shielding is completely characterized by three non-dimensional parameters representing the effective fracture toughness, the cohesive strength, and the distance between the dislocations and the crack tip. A closed form analytical solution shows that, while the classical singular crack model predicts that a dislocation can shield or anti-shield a crack depending on the sign of its Burgers vector, at low cohesive strengths a dislocation always shields the cohesive crack irrespective of the Burgers vector. A numerical study shows the transition in shielding from the classical solution of Lin and Thomson (1986) in the high strength limit to the solution in the low strength limit. An asymptotic analysis yields an approximate analytical model for the shielding over the full range of cohesive strengths. A discrete dislocation (DD) simulation of a large (>10 3) number of edge dislocations interacting with a cohesive crack described by a trapezoidal traction-separation law confirms the transition in shielding, showing that the cohesive crack does behave like a singular crack at very high cohesive strengths (˜7 GPa), but that significant deviations in shielding between singular and cohesive crack predictions arise at cohesive strengths around 1GPa, consistent with the analytic models. Both analytical and numerical studies indicate that an appropriate crack tip model is essential for accurately quantifying dislocation shielding for cohesive strengths in the GPa range.

  11. 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. PMID:25762936

  12. Automatic identification of model reductions for discrete stochastic simulation

    NASA Astrophysics Data System (ADS)

    Wu, Sheng; Fu, Jin; Li, Hong; Petzold, Linda

    2012-07-01

    Multiple time scales in cellular chemical reaction systems present a challenge for the efficiency of stochastic simulation. Numerous model reductions have been proposed to accelerate the simulation of chemically reacting systems by exploiting time scale separation. However, these are often identified and deployed manually, requiring expert knowledge. This is time-consuming, prone to error, and opportunities for model reduction may be missed, particularly for large models. We propose an automatic model analysis algorithm using an adaptively weighted Petri net to dynamically identify opportunities for model reductions for both the stochastic simulation algorithm and tau-leaping simulation, with no requirement of expert knowledge input. Results are presented to demonstrate the utility and effectiveness of this approach.

  13. Statistical characterization of dislocation ensembles

    SciTech Connect

    El-Azab, A; Deng, J; Tang, M

    2006-05-17

    We outline a method to study the spatial and orientation statistics of dynamical dislocation systems by modeling the dislocations as a stochastic fiber process. Statistical measures have been introduced for the density, velocity, and flux of dislocations, and the connection between these measures and the dislocation state and plastic distortion rate in the crystal is explained. A dislocation dynamics simulation model has been used to extract numerical data to study the evolution of these statistical measures numerically in a body-centered cubic crystal under deformation. The orientation distribution of the dislocation density, velocity and dislocation flux, as well as the dislocation correlations have been computed. The importance of the statistical measures introduced here in building continuum models of dislocation systems is highlighted.

  14. A continuum model for dislocation dynamics in three dimensions using the dislocation density potential functions and its application to micro-pillars

    NASA Astrophysics Data System (ADS)

    Zhu, Yichao; Xiang, Yang

    2015-11-01

    In this paper, we present a dislocation-density-based three-dimensional continuum model, where the dislocation substructures are represented by pairs of dislocation density potential functions (DDPFs), denoted by ϕ and ψ. The slip plane distribution is characterized by the contour surfaces of ψ, while the distribution of dislocation curves on each slip plane is identified by the contour curves of ϕ which represents the plastic slip on the slip plane. By using DDPFs, we can explicitly write down an evolution equation system, which is shown consistent with the underlying discrete dislocation dynamics. The system includes (i) a constitutive stress rule, which describes how the total stress field is determined in the presence of dislocation networks and applied loads; (ii) a plastic flow rule, which describes how dislocation ensembles evolve. The proposed continuum model is validated through comparisons with discrete dislocation dynamics simulation results and experimental data. As an application of the proposed model, the "smaller-being-stronger" size effect observed in single-crystal micro-pillars is studied. A scaling law for the pillar flow stress σflow against its (non-dimensionalized) size D is derived to be σflow ∼ log (D) / D.

  15. 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.

  16. 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.

  17. Simulating continuous-time Hamiltonian dynamics by way of a discrete-time quantum walk

    NASA Astrophysics Data System (ADS)

    Schmitz, A. T.; Schwalm, W. A.

    2016-03-01

    Much effort has been made to connect the continuous-time and discrete-time quantum walks. We present a method for making that connection for a general graph Hamiltonian on a bigraph. Furthermore, such a scheme may be adapted for simulating discretized quantum models on a quantum computer. A coin operator is found for the discrete-time quantum walk which exhibits the same dynamics as the continuous-time evolution. Given the spectral decomposition of the graph Hamiltonian and certain restrictions, the discrete-time evolution is solved for explicitly and understood at or near important values of the parameters. Finally, this scheme is connected to past results for the 1D chain.

  18. Supersonic Dislocation Bursts in Silicon

    DOE PAGESBeta

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

    2016-06-06

    Dislocations are the primary agents of permanent deformation in crystalline solids. Since the theoretical prediction of supersonic dislocations over half a century ago, there is a dearth of experimental evidence supporting their existence. Here we use non-equilibrium molecular dynamics simulations of shocked silicon to reveal transient supersonic partial dislocation motion at approximately 15 km/s, faster than any previous in-silico observation. Homogeneous dislocation nucleation occurs near the shock front and supersonic dislocation motion lasts just fractions of picoseconds before the dislocations catch the shock front and decelerate back to the elastic wave speed. Applying a modified analytical equation for dislocation evolutionmore » we successfully predict a dislocation density of 1.5 x 10(12) cm(-2) within the shocked volume, in agreement with the present simulations and realistic in regards to prior and on-going recovery experiments in silicon.« less

  19. Supersonic Dislocation Bursts in Silicon.

    PubMed

    Hahn, E N; Zhao, S; Bringa, E M; Meyers, M A

    2016-01-01

    Dislocations are the primary agents of permanent deformation in crystalline solids. Since the theoretical prediction of supersonic dislocations over half a century ago, there is a dearth of experimental evidence supporting their existence. Here we use non-equilibrium molecular dynamics simulations of shocked silicon to reveal transient supersonic partial dislocation motion at approximately 15 km/s, faster than any previous in-silico observation. Homogeneous dislocation nucleation occurs near the shock front and supersonic dislocation motion lasts just fractions of picoseconds before the dislocations catch the shock front and decelerate back to the elastic wave speed. Applying a modified analytical equation for dislocation evolution we successfully predict a dislocation density of 1.5 × 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. PMID:27264746

  20. Supersonic Dislocation Bursts in Silicon

    PubMed Central

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

    2016-01-01

    Dislocations are the primary agents of permanent deformation in crystalline solids. Since the theoretical prediction of supersonic dislocations over half a century ago, there is a dearth of experimental evidence supporting their existence. Here we use non-equilibrium molecular dynamics simulations of shocked silicon to reveal transient supersonic partial dislocation motion at approximately 15 km/s, faster than any previous in-silico observation. Homogeneous dislocation nucleation occurs near the shock front and supersonic dislocation motion lasts just fractions of picoseconds before the dislocations catch the shock front and decelerate back to the elastic wave speed. Applying a modified analytical equation for dislocation evolution we successfully predict a dislocation density of 1.5 × 1012 cm−2 within the shocked volume, in agreement with the present simulations and realistic in regards to prior and on-going recovery experiments in silicon. PMID:27264746

  1. Supersonic Dislocation Bursts in Silicon

    NASA Astrophysics Data System (ADS)

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

    2016-06-01

    Dislocations are the primary agents of permanent deformation in crystalline solids. Since the theoretical prediction of supersonic dislocations over half a century ago, there is a dearth of experimental evidence supporting their existence. Here we use non-equilibrium molecular dynamics simulations of shocked silicon to reveal transient supersonic partial dislocation motion at approximately 15 km/s, faster than any previous in-silico observation. Homogeneous dislocation nucleation occurs near the shock front and supersonic dislocation motion lasts just fractions of picoseconds before the dislocations catch the shock front and decelerate back to the elastic wave speed. Applying a modified analytical equation for dislocation evolution we successfully predict a dislocation density of 1.5 × 1012 cm‑2 within the shocked volume, in agreement with the present simulations and realistic in regards to prior and on-going recovery experiments in silicon.

  2. 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.

  3. Atomistic Simulation of shock induced dislocation dynamics and evolution of different plasticity mechanisms in Single Crystal Copper

    NASA Astrophysics Data System (ADS)

    Neogi, Anupam; Mitra, Nilanjan

    Deformation and observation of different types of plasticity mechanisms of FCC metals (e.g. Copper) under shock loading of various intensities has been investigated by several groups of researchers around the globe through different types of experiments and/or atomistic simulations. However, there still exists lacuna in this well researched area. In this study the temporal details of dislocation dynamics are provided. Simulations also demonstrate different types of temporal evolution of different loops observed for single crystal Cu under different intensities of shock loading. Observance of formation of twins and their temporal evolution at higher intensities of shock loading are also demonstrated as part of this study. Comparisons of these NEMD simulations using EAM potential are discussed with regards to different experimental and simulation studies in literature.

  4. Discrete Particle Noise in Particle-in-Cell Simulations of Plasma Microturbulence

    SciTech Connect

    Nevins, W M; Dimits, A; Hammett, G

    2005-05-24

    Recent gyrokinetic simulations of electron temperature gradient (ETG) turbulence with flux-tube continuum codes vs. the global particle-in-cell (PIC) code GTC yielded different results despite similar plasma parameters. Differences between the simulations results were attributed to insufficient phase-space resolution and novel physics associated with toroidicity and/or global simulations. We have reproduced the results of the global PIC code using the flux-tube PIC code PG3EQ, thereby eliminating global effects as the cause of the discrepancy. We show that the late-time decay of ETG turbulence and the steady-state heat transport observed in these PIC simulations results from discrete particle noise. Discrete particle noise is a numerical artifact, so both these PG3EQ simulations and the previous GTC simulations have nothing to say about steady-state ETG turbulence and the associated anomalous heat transport. In the course of this work we develop three diagnostics which can help to determine if a particular PIC simulation has become dominated by discrete particle noise.

  5. 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.

  6. 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.

  7. Model for the evolution of the time profile in optimistic parallel discrete event simulations

    NASA Astrophysics Data System (ADS)

    Ziganurova, L.; Novotny, M. A.; Shchur, L. N.

    2016-02-01

    We investigate synchronisation aspects of an optimistic algorithm for parallel discrete event simulations (PDES). We present a model for the time evolution in optimistic PDES. This model evaluates the local virtual time profile of the processing elements. We argue that the evolution of the time profile is reminiscent of the surface profile in the directed percolation problem and in unrestricted surface growth. We present results of the simulation of the model and emphasise predictive features of our approach.

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

    SciTech Connect

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

    2014-12-07

    The stable positions, binding energies, and dynamic properties of Li impurity in the presence of a 90° partial dislocation in Si have been studied by using the multi-scale simulation method. The corresponding results are compared with the defect-free Si crystal in order to reflect how the dislocation defect affects the performances of Li-ion batteries (LIBs) at the atomic level. It is found that the inserted Li atom in the dislocation core and nearest regions is more stable, since the binding energies are 0.13 eV to 0.52 eV larger than the bulk Si. Moreover, it is easier for Li atom to diffuse into those defect areas and harder to diffuse out. Thus, Li dopant may tend to congregate in the dislocation core and nearest regions. On the other side, the 90° partial dislocation can glide in the (111) plane accompanied by the diffusion of Li impurity along the pentagon ring of core. In addition, the spacious heptagon ring of dislocation core can lower the migration barrier of Li atom from 0.63 eV to 0.34 eV, which will enhance the motion of the dopant. Therefore, the presence of 90° partial dislocations may provide a fast and favorable diffusion path for the congregated Li impurity, which finally facilitates the lithiation of LIBs.

  9. Strength and Dislocation Structure Evolution of Small Metals under Vibrations

    NASA Astrophysics Data System (ADS)

    Ngan, Alfonso

    2015-03-01

    It is well-known that ultrasonic vibration can soften metals, and this phenomenon has been widely exploited in industrial applications concerning metal forming and bonding. In this work, we explore the effects of a superimposed small oscillatory load on metal plasticity, from the nano- to macro-size range, and from audible to ultrasonic frequency ranges. Macroscopic and nano-indentation were performed on aluminum, copper and molybdenum, and the results show that the simultaneous application of oscillatory stresses can lower the hardness of these samples. More interestingly, EBSD and TEM observations show that subgrain formation and reduction in dislocation density generally occurred when stress oscillations were applied. These findings point to an important knowledge gap in metal plasticity - the existing understanding of ultrasound softening in terms of the vibrations either imposing additional stress waves to augment the quasi-static applied load, or heating up the metal, whereas the metal's intrinsic deformation resistance or dislocation interactive processes are assumed unaltered by the ultrasound, is proven wrong by the present results. Furthermore, in the case of nanoindentation, the Continuous Stiffness Measurement technique for contact stiffness measurement assumes that the imposed signal-carrier oscillations do not intrinsically alter the material properties of the specimen, and again, the present results prove that this can be wrong. To understand the enhanced subgrain formation and dislocation annihilation, Discrete Dislocation Dynamics (DDD) simulations were carried out and these show that when an oscillatory stress is superimposed on a quasi-static applied stress, reversals of motion of dislocations may occur, and these allow the dislocations to revisit repeatedly suitable configurations for annihilation. DDD, however, was unable to predict the observed subgrain formation presumably because the number of dislocations that can be handled is not large

  10. Numerical simulation of stresses and dislocations in quasi-mono silicon

    NASA Astrophysics Data System (ADS)

    Dadzis, K.; Behnken, H.; Bähr, T.; Oriwol, D.; Sylla, L.; Richter, T.

    2016-09-01

    The Alexander-Haasen model is applied for the analysis of dislocation dynamics in quasi-mono crystalline silicon. Model constants are re-calibrated using stress-strain measurements on small silicon samples under uniaxial compression. It is observed that the activation energy may decrease at low temperatures and the hardening parameter generally increases due to the presence of grown-in dislocation clusters. The calibrated model is applied to an idealized cooling process which allows for a discussion of the basic physical mechanisms leading to residual stresses in quasi-mono ingots. Residual stresses can be reduced by minimizing thermal stresses during the elastic-plastic transition, which was observed approximately between 1100 °C and 750 °C in the present case.

  11. Monte Carlo simulation for temporal characteristics of pulse laser propagation in discrete random medium

    NASA Astrophysics Data System (ADS)

    Wang, Ping; Yuan, Hongwu; Mei, Haiping; Zhang, Qianghua

    2013-08-01

    Study the laser pulses transmission time characteristics in discrete random medium using the Monte Carlo method. Firstly, the medium optical parameters have been given by OPAC software. Then, create a Monte Carlo model and Monte Carlo simulation of photon transport behavior of a large number of tracking, statistics obtain the photon average arrival time and average pulse broadening case, the calculation result with calculation results of two-frequency mutual coherence function are compared, the results are very consistent. Finally, medium impulse response function given by polynomial fitting method can be used to correct discrete random medium inter-symbol interference in optical communications and reduce the rate of system error.

  12. The Investigation of Optimal Discrete Approximations for Real Time Flight Simulations

    NASA Technical Reports Server (NTRS)

    Parrish, E. A.; Mcvey, E. S.; Cook, G.; Henderson, K. C.

    1976-01-01

    The results are presented of an investigation of discrete approximations for real time flight simulation. Major topics discussed include: (1) consideration of the particular problem of approximation of continuous autopilots by digital autopilots; (2) use of Bode plots and synthesis of transfer functions by asymptotic fits in a warped frequency domain; (3) an investigation of the various substitution formulas, including the effects of nonlinearities; (4) use of pade approximation to the solution of the matrix exponential arising from the discrete state equations; and (5) an analytical integration of the state equation using interpolated input.

  13. Electronic properties of dislocations

    NASA Astrophysics Data System (ADS)

    Reiche, M.; Kittler, M.; Uebensee, H.; Pippel, E.; Haehnel, A.; Birner, S.

    2016-04-01

    Dislocations exhibit a number of exceptional electronic properties resulting in a significant increase in the drain current of MOSFETs if defined numbers of these defects are placed in the channel. Measurements on individual dislocations in Si refer to a supermetallic conductivity. A model of the electronic structure of dislocations is proposed based on experimental measurements and tight-binding simulations. It is shown that the high strain level on the dislocation core—exceeding 10 % or more—causes locally dramatic changes in the band structure and results in the formation of a quantum well along the dislocation line. This explains experimental findings (two-dimensional electron gas, single-electron transitions). The energy quantization within the quantum well is most important for supermetallic conductivity.

  14. 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.

  15. Core structures analyses of (a+c)-edge dislocations in wurtzite GaN through atomistic simulations and Peierls–Nabarro model

    SciTech Connect

    Chen, Cheng; Meng, Fanchao; Song, Jun

    2015-05-21

    The core structures and slip characteristics of (a+c)-edge dislocations on pyramidal planes in wurtzite GaN were investigated employing molecular dynamics simulations. Multiple stable core configurations are identified for dislocations along the glide and shuffle planes. The corresponding generalized-stacking-fault energy (GSFE) curves for the glide and shuffle slips are calculated. The GSFE curves, combined with the Peierls–Nabarro model, demonstrate that the shuffle slip is favored over the glide slip given the markedly lower Peierls energy and stress of the shuffle slip. Our findings also indicate that in general slip motions for (a+c)-edge dislocations are only possible at elevated temperature, and the necessity of further studies of thermally activated processes to better understand the dynamics of (a+c) dislocations in GaN.

  16. 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. PMID:26942521

  17. 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.

  18. 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.

  19. ELECTROMAGNETISM, OPTICS, ACOUSTICS, HEAT TRANSFER, CLASSICAL MECHANICS, AND FLUID DYNAMICS: Numerical Simulation of Antennae by Discrete Exterior Calculus

    NASA Astrophysics Data System (ADS)

    Xie, Zheng; Ye, Zheng; Ma, Yu-Jie

    2009-12-01

    Numerical simulation of antennae is a topic in computational electromagnetism, which is concerned with the numerical study of Maxwell equations. By discrete exterior calculus and the lattice gauge theory with coefficient R, we obtain the Bianchi identity on prism lattice. By defining an inner product of discrete differential forms, we derive the source equation and continuity equation. Those equations compose the discrete Maxwell equations in vacuum case on discrete manifold, which are implemented on Java development platform to simulate the Gaussian pulse radiation on antennaes.

  20. Quantification of discreteness effects in cosmological N-body simulations: Initial conditions

    SciTech Connect

    Joyce, M.; Marcos, B.

    2007-03-15

    The relation between the results of cosmological N-body simulations, and the continuum theoretical models they simulate, is currently not understood in a way which allows a quantification of N dependent effects. In this first of a series of papers on this issue, we consider the quantification of such effects in the initial conditions of such simulations. A general formalism developed in [A. Gabrielli, Phys. Rev. E 70, 066131 (2004).] allows us to write down an exact expression for the power spectrum of the point distributions generated by the standard algorithm for generating such initial conditions. Expanded perturbatively in the amplitude of the input (i.e. theoretical, continuum) power spectrum, we obtain at linear order the input power spectrum, plus two terms which arise from discreteness and contribute at large wave numbers. For cosmological type power spectra, one obtains as expected, the input spectrum for wave numbers k smaller than that characteristic of the discreteness. The comparison of real space correlation properties is more subtle because the discreteness corrections are not as strongly localized in real space. For cosmological type spectra the theoretical mass variance in spheres and two-point correlation function are well approximated above a finite distance. For typical initial amplitudes this distance is a few times the interparticle distance, but it diverges as this amplitude (or, equivalently, the initial redshift of the cosmological simulation) goes to zero, at fixed particle density. We discuss briefly the physical significance of these discreteness terms in the initial conditions, in particular, with respect to the definition of the continuum limit of N-body simulations.

  1. 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

  2. Discrete filters for large-eddy simulation of forced compressible magnetohydrodynamic turbulence

    NASA Astrophysics Data System (ADS)

    Chernyshov, A. A.; Petrosyan, A. S.

    2016-06-01

    We discuss results of the applicability of discrete filters for the large-eddy simulation (LES) method of forced compressible magnetohydrodynamic (MHD) turbulent flows with the scale-similarity model. New results are obtained for cross-helicity and residual energy. Cross-helicity and residual energy are important quantities in magnetohydrodynamic turbulence and have no hydrodynamic counterpart. The influences and effects of discrete filter shapes on the scale-similarity model are examined in physical space using finite-difference numerical schemes. We restrict ourselves to the Gaussian filter and the top-hat filter. Representations of this subgrid-scale model, which correspond to various 3- and 5-point approximations of both Gaussian and top-hat filters for different values of parameter ε (the ratio of the cut-off length-scale of the filter to the mesh size), are investigated. Discrete filters produce more discrepancies for the magnetic field. It is shown that the Gaussian filter is more sensitive to the parameter ɛ than the top-hat filter in compressible forced MHD turbulence. The 3-point filters at ε =2 and ε =3 give the least accurate results whereas the 5-point Gaussian filter shows the best results at ε =2 and ε =3. There are only very small differences deep into the dissipation region in favor of ε =2. For cross-helicity, the 5-point discrete filters are in good agreement with the results of direct numerical simulation (DNS), while the 3-point filter produces the largest discrepancies with DNS results. There is no strong dependence on the choice of the parameter ε and order approximation is a much more important factor for the cross-helicity. The difference between the filters is less for the residual energy compared with total energy. Thus, the total energy is more sensitive to the choice of discrete filter in the modeling of compressible MHD turbulence using the LES method.

  3. Unravelling the physics of size-dependent dislocation-mediated plasticity

    PubMed Central

    El-Awady, Jaafar A.

    2015-01-01

    Size-affected dislocation-mediated plasticity is important in a wide range of materials and technologies. Here we develop a generalized size-dependent dislocation-based model that predicts strength as a function of crystal/grain size and the dislocation density. Three-dimensional (3D) discrete dislocation dynamics (DDD) simulations reveal the existence of a well-defined relationship between strength and dislocation microstructure at all length scales for both single crystals and polycrystalline materials. The results predict a transition from dislocation-source strengthening to forest-dominated strengthening at a size-dependent critical dislocation density. It is also shown that the Hall–Petch relationship can be physically interpreted by coupling with an appropriate kinetic equation of the evolution of the dislocation density in polycrystals. The model is shown to be in remarkable agreement with experiments. This work presents a micro-mechanistic framework to predict and interpret strength size-scale effects, and provides an avenue towards performing multiscale simulations without ad hoc assumptions. PMID:25562488

  4. Parallel Discrete Molecular Dynamics Simulation With Speculation and In-Order Commitment*†

    PubMed Central

    Khan, Md. Ashfaquzzaman; Herbordt, Martin C.

    2011-01-01

    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. PMID:21822327

  5. Subtalar dislocation

    SciTech Connect

    El-Khoury, G.Y.; Yousefzadeh, D.K.; Mulligan, G.M.; Moore, T.E.

    1982-05-01

    Over a period of three years we have seen nine patients with subtalar dislocation, all of whom sustained violent trauma to the region of the ankle and hind foot. All but one patient were males. Clinically a subtalar dislocation resembles a complicated fracture dislocation of the ankle but a definitive diagnosis can only be made radiographically. The mechanism of injury and radiographic features of this injury are discussed.

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

    NASA Astrophysics Data System (ADS)

    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 ( Sn) 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.

  7. 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.

  8. 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.

  9. A Framework for the Optimization of Discrete-Event Simulation Models

    NASA Technical Reports Server (NTRS)

    Joshi, B. D.; Unal, R.; White, N. H.; Morris, W. D.

    1996-01-01

    With the growing use of computer modeling and simulation, in all aspects of engineering, the scope of traditional optimization has to be extended to include simulation models. Some unique aspects have to be addressed while optimizing via stochastic simulation models. The optimization procedure has to explicitly account for the randomness inherent in the stochastic measures predicted by the model. This paper outlines a general purpose framework for optimization of terminating discrete-event simulation models. The methodology combines a chance constraint approach for problem formulation, together with standard statistical estimation and analyses techniques. The applicability of the optimization framework is illustrated by minimizing the operation and support resources of a launch vehicle, through a simulation model.

  10. Collective dynamics of dislocations interacting with mobile solute atoms

    NASA Astrophysics Data System (ADS)

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

    2016-04-01

    We study the effect of diffusing solute atoms on the collective dynamics of dislocations in plastically deforming crystals, by simulating a two-dimensional discrete dislocation dynamics model with solute atoms included. We employ various protocols to apply the external stress, including constant, oscillatory and quasistatically increasing stress, and study the resulting dynamics for various values of the solute mobility, temperature, and interaction strength with the dislocations. The values of these parameters dictate if Cottrell clouds are formed around the dislocations, and whether the dislocations are able to drag them along as they move. The relevant solute-induced processes include a temporally increasing average Cottrell cloud size due to cloud merging during the evolution of the dislocation structures subject to constant stresses, and a crossover between a solute-free ‘phase’ and a regime where solute drag is important for cyclic stresses, controlled by the solute mobility and temperature. Statistics of deformation bursts under quasistatic loading exhibit atypical scaling where the average burst size is directly proportional to its duration, and are also affected by solute-induced strain hardening in the high-stress regime.

  11. Stiffness detection and reduction in discrete stochastic simulation of biochemical systems

    NASA Astrophysics Data System (ADS)

    Pu, Yang; Watson, Layne T.; Cao, Yang

    2011-02-01

    Typical multiscale biochemical models contain fast-scale and slow-scale reactions, where "fast" reactions fire much more frequently than "slow" ones. This feature often causes stiffness in discrete stochastic simulation methods such as Gillespie's algorithm and the Tau-Leaping method leading to inefficient simulation. This paper proposes a new strategy to automatically detect stiffness and identify species that cause stiffness for the Tau-Leaping method, as well as two stiffness reduction methods. Numerical results on a stiff decaying dimerization model and a heat shock protein regulation model demonstrate the efficiency and accuracy of the proposed methods for multiscale biochemical systems.

  12. 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

  13. The Discrete Multi-Hybrid System for the Simulation of Solid-Liquid Flows

    PubMed Central

    Alexiadis, Alessio

    2015-01-01

    This study proposes a model based on the combination of Smoothed Particle Hydrodynamics, Coarse Grained Molecular Dynamics and the Discrete Element Method for the simulation of dispersed solid-liquid flows. The model can deal with a large variety of particle types (non-spherical, elastic, breakable, melting, solidifying, swelling), flow conditions (confined, free-surface, microscopic), and scales (from microns to meters). Various examples, ranging from biological fluids to lava flows, are simulated and discussed. In all cases, the model captures the most important features of the flow. PMID:25961561

  14. 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.

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

    DOE PAGESBeta

    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.

  16. 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

  17. 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

  18. 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.

  19. Discrete-state, object-oriented simulation of coupled thermoelectric transport

    NASA Astrophysics Data System (ADS)

    Radkowski, Peter Paul Francis, III

    The Discrete State Simulation (DSS) has been developed to model heat and charge transport on a micron-scale with nanometer-resolution. Written in object-oriented code, the DSS is a coupled cellular automata simulator that builds upon the objects and rules of quantum mechanics. The DSS represents global non-equilibrium processes as patterns that emerge through an ensemble of scattering events that are localized at vibronic nodes. By tracking the energy-momentum-position coordinates of the individual particles that define the vibronic state at a node, the DSS undercuts equilibrium concepts such as temperature. Consequently, the DSS can represent physical systems that are described by more than one temperature or that contain physical features that defy definitions of temperature. Using modified bootstrap sampling algorithms, the DSS depicted (1) shifts in distribution functions induced by external fields and temperature gradients, (2) field-dependent transitions from linear mobility to non-linear mobility, (3) saturation velocities, (4) non-exponential decay functions generated by multiple phonon scattering modes, and (5) charge separations and electric potentials generated by temperature gradients. Ensemble averages were sensitive to the structure of dispersion relations, to the energy of the system, and to quantum coupling strengths. Although the Discrete State Simulation requires more development before it becomes an engineering design tool, the reported research effort offers substantial justification for the development of object-oriented, discrete-state cellular automata. These computational machines would match the capabilities of conventional simulation techniques, and they would be able to address highly non-equilibrium situations by exercising dynamic rule construction---computational algorithms that evolve in response to the conditions that are being simulated.

  20. 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

  1. 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

  2. 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.

  3. 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.

  4. A parallel algorithm for 3D dislocation dynamics

    NASA Astrophysics Data System (ADS)

    Wang, Zhiqiang; Ghoniem, Nasr; Swaminarayan, Sriram; LeSar, Richard

    2006-12-01

    Dislocation dynamics (DD), a discrete dynamic simulation method in which dislocations are the fundamental entities, is a powerful tool for investigation of plasticity, deformation and fracture of materials at the micron length scale. However, severe computational difficulties arising from complex, long-range interactions between these curvilinear line defects limit the application of DD in the study of large-scale plastic deformation. We present here the development of a parallel algorithm for accelerated computer simulations of DD. By representing dislocations as a 3D set of dislocation particles, we show here that the problem of an interacting ensemble of dislocations can be converted to a problem of a particle ensemble, interacting with a long-range force field. A grid using binary space partitioning is constructed to keep track of node connectivity across domains. We demonstrate the computational efficiency of the parallel micro-plasticity code and discuss how O(N) methods map naturally onto the parallel data structure. Finally, we present results from applications of the parallel code to deformation in single crystal fcc metals.

  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. Automated identification and indexing of dislocations in crystal interfaces

    DOE PAGESBeta

    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

  7. 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.

  8. Multiple-contact discrete-element model for simulating dense granular media.

    PubMed

    Brodu, Nicolas; Dijksman, Joshua A; Behringer, Robert P

    2015-03-01

    This article presents a new force model for performing quantitative simulations of dense granular materials. Interactions between multiple contacts (MC) on the same grain are explicitly taken into account. Our readily applicable MC-DEM method retains all the advantages of discrete-element method simulations and does not require the use of costly finite-element methods. The new model closely reproduces our recent experimental measurements, including contact force distributions in full 3D, at all compression levels of the packing up to the experimental maximum limit of 13%. Comparisons with classic simulations using the nondeformable spheres approach, as well as with alternative models for interactions between multiple contacts, are provided. The success of our model, compared to these alternatives, demonstrates that interactions between multiple contacts on each grain must be included for dense granular packings. PMID:25871097

  9. Small-World Synchronized Computing Networks for Scalable Parallel Discrete-Event Simulations

    NASA Astrophysics Data System (ADS)

    Guclu, Hasan; Korniss, Gyorgy; Toroczkai, Zoltan; Novotny, Mark A.

    We study the scalability of parallel discrete-event simulations for arbitrary short-range interacting systems with asynchronous dynamics. When the synchronization topology mimics that of the short-range interacting underlying system, the virtual time horizon (corresponding to the progress of the processing elements) exhibits Kardar-Parisi-Zhang-like kinetic roughening. Although the virtual times, on average, progress at a nonzero rate, their statistical spread diverges with the number of processing elements, hindering efficient data collection. We show that when the synchronization topology is extended to include quenched random communication links between the processing elements, they make a close-to-uniform progress with a nonzero rate, without global synchronization. We discuss in detail a coarse-grained description for the small-world synchronized virtual time horizon and compare the findings to those obtained by simulating the simulations based on the exact algorithmic rules.

  10. 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.

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

    PubMed Central

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

    2011-01-01

    Several fields have created ontologies for their subdomains. For example, the biological sciences have developed extensive ontologies such as the Gene Ontology, which is considered a great success. Ontologies could provide similar advantages to the Modeling and Simulation community. They provide a way to establish common vocabularies and capture knowledge about a particular domain with community-wide agreement. Ontologies can support significantly improved (semantic) search and browsing, integration of heterogeneous information sources, and improved knowledge discovery capabilities. This paper discusses the design and development of an ontology for Modeling and Simulation called the Discrete-event Modeling Ontology (DeMO), and it presents prototype applications that demonstrate various uses and benefits that such an ontology may provide to the Modeling and Simulation community. PMID:22919114

  12. 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

  13. 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)

  14. 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.

  15. 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. PMID:20345550

  16. 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. PMID:26262262

  17. Coupled discrete element and smoothed particle hydrodynamics simulations of the die filling process

    NASA Astrophysics Data System (ADS)

    Breinlinger, Thomas; Kraft, Torsten

    2015-08-01

    Die filling is an important part of the powder compaction process chain, where defects in the final part can be introduced—or prevented. Simulation of this process is therefore a goal for many part producers and has been studied by some researchers already. In this work, we focus on the influence of the surrounding air on the powder flow. We demonstrate the implementing and coupling of the discrete element method for the granular powder and the smoothed particle hydrodynamics method for the gas flow. Application of the method to the die filling process is demonstrated.

  18. Discretization errors in molecular dynamics simulations with deterministic and stochastic thermostats

    SciTech Connect

    Davidchack, Ruslan L.

    2010-12-10

    We investigate the influence of numerical discretization errors on computed averages in a molecular dynamics simulation of TIP4P liquid water at 300 K coupled to different deterministic (Nose-Hoover and Nose-Poincare) and stochastic (Langevin) thermostats. We propose a couple of simple practical approaches to estimating such errors and taking them into account when computing the averages. We show that it is possible to obtain accurate measurements of various system quantities using step sizes of up to 70% of the stability threshold of the integrator, which for the system of TIP4P liquid water at 300 K corresponds to the step size of about 7 fs.

  19. 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.

  20. 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.

  1. Explicit spatial scattering for load balancing in conservatively synchronized parallel discrete-event simulations

    SciTech Connect

    Thulasidasan, Sunil; Kasiviswanathan, Shiva; Eidenbenz, Stephan; Romero, Philip

    2010-01-01

    We re-examine the problem of load balancing in conservatively synchronized parallel, discrete-event simulations executed on high-performance computing clusters, focusing on simulations where computational and messaging load tend to be spatially clustered. Such domains are frequently characterized by the presence of geographic 'hot-spots' - regions that generate significantly more simulation events than others. Examples of such domains include simulation of urban regions, transportation networks and networks where interaction between entities is often constrained by physical proximity. Noting that in conservatively synchronized parallel simulations, the speed of execution of the simulation is determined by the slowest (i.e most heavily loaded) simulation process, we study different partitioning strategies in achieving equitable processor-load distribution in domains with spatially clustered load. In particular, we study the effectiveness of partitioning via spatial scattering to achieve optimal load balance. In this partitioning technique, nearby entities are explicitly assigned to different processors, thereby scattering the load across the cluster. This is motivated by two observations, namely, (i) since load is spatially clustered, spatial scattering should, intuitively, spread the load across the compute cluster, and (ii) in parallel simulations, equitable distribution of CPU load is a greater determinant of execution speed than message passing overhead. Through large-scale simulation experiments - both of abstracted and real simulation models - we observe that scatter partitioning, even with its greatly increased messaging overhead, significantly outperforms more conventional spatial partitioning techniques that seek to reduce messaging overhead. Further, even if hot-spots change over the course of the simulation, if the underlying feature of spatial clustering is retained, load continues to be balanced with spatial scattering leading us to the observation that

  2. Dislocation dynamics in nanocrystalline nickel.

    PubMed

    Shan, Z W; Wiezorek, J M K; Stach, E A; Follstaedt, D M; Knapp, J A; Mao, S X

    2007-03-01

    It is believed that the dynamics of dislocation processes during the deformation of nanocrystalline materials can only be visualized by computational simulations. Here we demonstrate that observations of dislocation processes during the deformation of nanocrystalline Ni with grain sizes as small as 10 nm can be achieved by using a combination of in situ tensile straining and high-resolution transmission electron microscopy. Trapped unit lattice dislocations are observed in strained grains as small as 5 nm, but subsequent relaxation leads to dislocation recombination. PMID:17359167

  3. Quantification of discreteness effects in cosmological N-body simulations. II. Evolution up to shell crossing

    SciTech Connect

    Joyce, M.; Marcos, B.

    2007-11-15

    We apply a recently developed perturbative formalism which describes the evolution under their self-gravity of particles displaced from a perfect lattice to quantify precisely, up to shell crossing, the effects of discreteness in dissipationless cosmological N-body simulations. We give simple expressions, explicitly dependent on the particle density, for the evolution of power in each mode as a function of redshift. For typical starting redshifts the effect of finite particle number is to slow down slightly the growth of power compared to that in the fluid limit (e.g., by about 10% at half the Nyquist frequency), and to induce also dispersion in the growth as a function of direction at a comparable level. In the limit that the initial redshift tends to infinity, at fixed particle density, the evolution in fact diverges from that in the fluid limit (described by the Zeldovich approximation). Contrary to widely held belief, this means that a simulation started at a redshift much higher than the redshift of shell crossing actually gives a worse, rather than a better, result. We also study how these effects are modified when there is a small-scale regularization of the gravitational force. We show that such a smoothing may reduce the anisotropy of the discreteness effects, but it then increases their average effect. This behavior illustrates the fact that the discreteness effects described here are distinct from those usually considered in this context, due to two-body collisions. Indeed the characteristic time for divergence from the collisionless limit is proportional to N{sup 2/3}, rather than N/logN in the latter case.

  4. 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.

  5. Trabecular bone remodelling simulated by a stochastic exchange of discrete bone packets from the surface.

    PubMed

    Hartmann, M A; Dunlop, J W C; Bréchet, Y J M; Fratzl, P; Weinkamer, R

    2011-08-01

    Human bone is constantly renewed through life via the process of bone remodelling, in which individual packets of bone are removed by osteoclasts and replaced by osteoblasts. Remodelling is mechanically controlled, where osteocytes embedded within the bone matrix are thought to act as mechanical sensors. In this computational work, a stochastic model for bone remodelling is used in which the renewal of bone material occurs by exchange of discrete bone packets. We tested different hypotheses of how the mechanical stimulus for bone remodelling is integrated by osteocytes and sent to actor cells on the bone's surface. A collective (summed) signal from multiple osteocytes as opposed to an individual (maximal) signal from a single osteocyte was found to lead to lower inner porosity and surface roughness of the simulated bone structure. This observation can be interpreted in that collective osteocyte signalling provides an effective surface tension to the remodelling process. Furthermore, the material heterogeneity due to remodelling was studied on a network of trabeculae. As the model is discrete, the age of individual bone packets can be monitored with time. The simulation results were compared with experimental data coming from quantitative back scattered electron imaging by transforming the information about the age of the bone packet into a mineral content. Discrepancies with experiments indicate that osteoclasts preferentially resorb low mineralized, i.e. young, bone at the bone's surface. PMID:21616469

  6. CONDENSED MATTER: STRUCTURE, THERMAL AND MECHANICAL PROPERTIES: Dislocation formation and twinning from the crack tip in Ni3Al: molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Xie, Hong-Xian; Wang, Chong-Yu; Yu, Tao; Du, Jun-Ping

    2009-01-01

    The mechanism of low-temperature deformation in a fracture process of L12 Ni3Al is studied by molecular dynamic simulations. Owing to the unstable stacking energy, the [0bar 11] superdislocation is dissociated into partial dislocations separated by a stacking fault. The simulation results show that when the crack speed is larger than a critical speed, the Shockley partial dislocations will break forth from both the crack tip and the vicinity of the crack tip; subsequently the super intrinsic stacking faults are formed in adjacent {111} planes, meanwhile the super extrinsic stacking faults and twinning also occur. Our simulation results suggest that at low temperatures the ductile fracture in L12 Ni3Al is accompanied by twinning, which is produced by super-intrinsic stacking faults formed in adjacent {111} planes.

  7. 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.

  8. 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

  9. Application of the G-JF discrete-time thermostat for fast and accurate molecular simulations

    NASA Astrophysics Data System (ADS)

    Grønbech-Jensen, Niels; Hayre, Natha Robert; Farago, Oded

    2014-02-01

    A new Langevin-Verlet thermostat that preserves the fluctuation-dissipation relationship for discrete time steps is applied to molecular modeling and tested against several popular suites (AMBER, GROMACS, LAMMPS) using a small molecule as an example that can be easily simulated by all three packages. Contrary to existing methods, the new thermostat exhibits no detectable changes in the sampling statistics as the time step is varied in the entire numerical stability range. The simple form of the method, which we express in the three common forms (Velocity-Explicit, Störmer-Verlet, and Leap-Frog), allows for easy implementation within existing molecular simulation packages to achieve faster and more accurate results with no cost in either computing time or programming complexity.

  10. 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.

  11. 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

  12. 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.

  13. 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. PMID:27513661

  14. 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.

  15. Molecular dynamics simulation of Ga penetration along grain boundaries in Al: a dislocation climb mechanism.

    PubMed

    Nam, Ho-Seok; Srolovitz, David J

    2007-07-13

    Many systems where a liquid metal is in contact with a polycrystalline solid exhibit deep liquid grooves where the grain boundary meets the solid-liquid interface. For example, liquid Ga quickly penetrates deep into grain boundaries in Al, leading to intergranular fracture under very small stresses. We report on a series of molecular dynamics simulations of liquid Ga in contact with an Al bicrystal. We identify the mechanism for liquid metal embrittlement, develop a new model for it, and show that is in excellent agreement with both simulation and experimental data. PMID:17678231

  16. 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

  17. 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

  18. Dynamic transitions in dislocation motion

    NASA Astrophysics Data System (ADS)

    Bulatov, Vasily; Cai, Wei; Marian, Jaime

    2003-03-01

    In a series of Molecular Dynamics simulations, we observe that, depending on stress, temperature and line length, screw dislocations in BCC iron move in three strikingly different regimes. Under low stress, the dislocations move smoothly via formation and migration of atomic-sized kinks; although widely believed, such motion mechanism has never been directly observed in full dynamic detail. Then, at a higher stress, dislocation motion suddenly becomes rough: the line becomes rugged and its motion becomes jerky producing in its wake a large amount of debris in the form of lattice vacancies and interstitial clusters. Remarkably, this bizarre behavior is not caused by any external factors, such as dislocation interaction with other crystal defects: the roughening transition is intrinsic to the dislocation itself. Under increasing stress the line raggedness and the amount of debris its motion produces continue to increase until, at some point, another dynamic transition takes place. The dislocation is now seen to cease at once its turbulent motion through the lattice and to initiate a thin plate of sheared crystal, a twin. The twin plate picks up where the dislocation just left off - it extends very fast in the same direction as dislocation motion and increases, gradually, in thickness. Notably, no more debris is produced during the twinning motion. The origin of these dynamic transitions, the underlying atomistic mechanisms of dislocation motion in all three regimes and their implication for strength of shocked materials are discussed.

  19. Drift of dislocation tripoles under ultrasound influence.

    PubMed

    Murzaev, R T; Bachurin, D V; Nazarov, A A

    2016-01-01

    Numerical simulations of dynamics of different stable dislocation tripoles under influence of monochromatic standing sound wave were performed. The basic conditions necessary for the drift and mutual rearrangements between dislocation structures were investigated. The dependence of the drift velocity of the dislocation tripoles as a function of the frequency and amplitude of the external influence was obtained. The results of the work can be useful in analysis of motion and self-organization of dislocation structure under ultrasound influence. PMID:26278625

  20. 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.

  1. Multi-scale simulation of lithium diffusion in the presence of a 30° partial dislocation and stacking fault in Si

    SciTech Connect

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

    2014-01-28

    The multi-scale simulation method is employed to investigate how defects affect the performances of Li-ion batteries (LIBs). The stable positions, binding energies and dynamics properties of Li impurity in Si with a 30° partial dislocation and stacking fault (SF) have been studied in comparison with the ideal crystal. It is found that the most table position is the tetrahedral (T{sub d}) site and the diffusion barrier is 0.63 eV in bulk Si. In the 30° partial dislocation core and SF region, the most stable positions are at the centers of the octagons (Oct-A and Oct-B) and pentahedron (site S), respectively. In addition, Li dopant may tend to congregate in these defects. The motion of Li along the dislocation core are carried out by the transport among the Oct-A (Oct-B) sites with the barrier of 1.93 eV (1.12 eV). In the SF region, the diffusion barrier of Li is 0.91 eV. These two types of defects may retard the fast migration of Li dopant that is finally trapped by them. Thus, the presence of the 30° partial dislocation and SF may deactivate the Li impurity and lead to low rate capability of LIB.

  2. Discrete and continuum simulations of near-field ground motion from Source Physics Experiments (SPE) (Invited)

    NASA Astrophysics Data System (ADS)

    Ezzedine, S. M.; Vorobiev, O.; Herbold, E. B.; Glenn, L. A.; Antoun, T.

    2013-12-01

    algorithm. It is also suitable for evaluating the bounds of possible shear motion due to uncertainties in the joints distribution. Details of this uncertainty quantification study are presented in a separate abstract (Vorobiev, et.al). In the present work using both the continuum and the discrete approaches we study the effects of the surface spall, in-situ stress and joint orientation on the observed near-field motion. Three dimensional numerical simulations are performed for different burial depths and yields to investigate scalability of both radial and shear motions. The motion calculated in the near-field is then propagated into a far field. Results of the far field study are presented in an accompanied work (Pitarka, et al). This work performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

  3. 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

  4. Discharge flow of a bidisperse granular media from a silo: Discrete particle simulations.

    PubMed

    Zhou, Y; Ruyer, P; Aussillous, P

    2015-12-01

    Discrete particle simulations are used to study two-dimensional discharge flow from a silo using both monodisperse and bidisperse mixtures. The density and the velocity profiles through the aperture are measured. In the monodisperse case, two particles' diameters are studied for different outlet diameters. In the bidisperse case, we varied the fine mass fraction of the mixture. In all cases, the density and the velocity profiles are found to follow the same self-similar law. Based on these observations and the previous work of Benyamine et al., a physical model is proposed to describe the flow of bidisperse mixtures giving an explicit expression for the flow rate that is in good agreement with the results. PMID:26764679

  5. Discrete Meso-Element Simulation of Failure Behavior of Short-Fiber Composites under Shock Loading

    NASA Astrophysics Data System (ADS)

    Tang, Z. P.; Liu, Wenyan; Liu, Yunxin

    1999-06-01

    Recent years, it was paid more attention to better understanding the failure behavior and mechanism of heterogeneous materials at meso- scale level. In this paper, the crack initiation and development in epoxy composite reinforced with short steel fibre under dynamic loading were simulated and analyzed with 2D Discrete Meso-Element Dynamic Method. Results show that cracks initiate at the tips of fibres on the Loading side where stress concentrates. The effective strength of the composite sample is related to shape, orientation, weight percentage of the fibres, and particularly, the bonding strength between fibre and matrix. In the case of low bonding strength, the crack will propagate along the fibre and finally penetrate the whole sample. The differences compared with static loading are also discussed.

  6. Simulation of electromagnetic scattering by random discrete particles using a hybrid FE-BI-CBFM technique

    NASA Astrophysics Data System (ADS)

    Cui, Z.-W.; Han, Y.-P.; Li, C.-Y.

    2012-05-01

    A hybrid finite element-boundary integral-characteristic basis function method (FE-BI-CBFM) is proposed for an efficient simulation of electromagnetic scattering by random discrete particles. Specifically, the finite element method (FEM) is used to obtain the solution of the vector wave equation inside each particle and the boundary integral equation (BIE) using Green's functions is applied on the surfaces of all the particles as a global boundary condition. The coupling system of equations is solved by employing the characteristic basis function method (CBFM) based on the use of macro-basis functions constructed according to the Foldy-Lax multiple scattering equations. Due to the flexibility of FEM, the proposed hybrid technique can easily deal with the problems of multiple scattering by randomly distributed inhomogeneous particles that are often beyond the scope of traditional numerical methods. Some numerical examples are presented to demonstrate the validity and capability of the proposed method.

  7. 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.

  8. Discrete Element Method simulations of the saturation of aeolian sand transport

    NASA Astrophysics Data System (ADS)

    Pähtz, Thomas; Omeradžić, Amir; Carneiro, Marcus V.; Araújo, Nuno A. M.; Herrmann, Hans J.

    2015-03-01

    The saturation length of aeolian sand transport (Ls), characterizing the distance needed by wind-blown sand to adapt to changes in the wind shear, is essential for accurate modeling of the morphodynamics of Earth's sandy landscapes and for explaining the formation and shape of sand dunes. In the last decade, it has become a widely accepted hypothesis that Ls is proportional to the characteristic distance needed by transported particles to reach the wind speed (the "drag length"). Here we challenge this hypothesis. From extensive numerical Discrete Element Method simulations, we find that, for medium and strong winds, Ls∝Vs2/g, where Vs is the saturated value of the average speed of sand particles traveling above the surface and g is the gravitational constant. We show that this proportionality is consistent with a recent analytical model, in which the drag length is just one of four similarly important length scales relevant for sand transport saturation.

  9. A Novel Simulation Method for Binary Discrete Exponential Families, with Application to Social Networks1

    PubMed Central

    Butts, Carter T.

    2015-01-01

    Stochastic models for finite binary vectors are widely used in sociology, with examples ranging from social influence models on dichotomous behaviors or attitudes to models for random graphs. Exact sampling for such models is difficult in the presence of dependence, leading to the use of Markov chain Monte Carlo (MCMC) as an approximation technique. While often effective, MCMC methods have variable execution time, and the quality of the resulting draws can be difficult to assess. Here, we present a novel alternative method for approximate sampling from binary discrete exponential families having fixed execution time and well-defined quality guarantees. We demonstrate the use of this sampling procedure in the context of random graph generation, with an application to the simulation of a large-scale social network using both geographical covariates and dyadic dependence mechanisms. PMID:26586920

  10. Dislocation patterning in a two-dimensional continuum theory of dislocations

    NASA Astrophysics Data System (ADS)

    Groma, István; Zaiser, Michael; Ispánovity, Péter Dusán

    2016-06-01

    Understanding the spontaneous emergence of dislocation patterns during plastic deformation is a long standing challenge in dislocation theory. During the past decades several phenomenological continuum models of dislocation patterning were proposed, but few of them (if any) are derived from microscopic considerations through systematic and controlled averaging procedures. In this paper we present a two-dimensional continuum theory that is obtained by systematic averaging of the equations of motion of discrete dislocations. It is shown that in the evolution equations of the dislocation densities diffusionlike terms neglected in earlier considerations play a crucial role in the length scale selection of the dislocation density fluctuations. It is also shown that the formulated continuum theory can be derived from an averaged energy functional using the framework of phase field theories. However, in order to account for the flow stress one has in that case to introduce a nontrivial dislocation mobility function, which proves to be crucial for the instability leading to patterning.

  11. A Mass Conservative Method for Integrating 1-D Vadose Zone Simulations Discretized in the Moisture Content Domain with 2-D Groundwater Interflow Simulations

    NASA Astrophysics Data System (ADS)

    Steinke, R. C.

    2015-12-01

    Discretizing 1-D vadose zone simulations in the moisture content domain, such as is done in the Talbot-Ogden method, provides some advantages over discretizing in depth, such as is done in Richards' Equation. These advantages include inherent mass conservation and lower computational cost. However, doing so presents a difficulty for integration with 2-D groundwater interflow simulations. The equations of motion of the bins of discrete moisture content take the depth of the water table as an input. They do not produce it as an output. Finding the correct water table depth so that the groundwater recharge from the 1-D vadose zone simulation mass balances with the lateral flows from the 2-D groundwater interflow simulation was a previously unsolved problem. In this paper we present a net-groundwater-recharge method to solve to this problem and compare it with the source-term method used with Richards' Equation.

  12. Interaction of <1 0 0> dislocation loops with dislocations studied by dislocation dynamics in α-iron

    NASA Astrophysics Data System (ADS)

    Shi, X. J.; Dupuy, L.; Devincre, B.; Terentyev, D.; Vincent, L.

    2015-05-01

    Interstitial dislocation loops with Burgers vector of <1 0 0> type are formed in α-iron under neutron or heavy ion irradiation. As the density and size of these loops increase with radiation dose and temperature, these defects are thought to play a key role in hardening and subsequent embrittlement of iron-based steels. The aim of the present work is to study the pinning strength of the loops on mobile dislocations. Prior to run massive Dislocation Dynamics (DD) simulations involving experimentally representative array of radiation defects and dislocations, the DD code and its parameterization are validated by comparing the individual loop-dislocation reactions with those obtained from direct atomistic Molecular Dynamics (MD) simulations. Several loop-dislocation reaction mechanisms are successfully reproduced as well as the values of the unpinning stress to detach mobile dislocations from the defects.

  13. Multiscale Simulation of Plasticity in bcc Metals

    NASA Astrophysics Data System (ADS)

    Weygand, Daniel; Mrovec, Matous; Hochrainer, Thomas; Gumbsch, Peter

    2015-07-01

    Significant progress in our understanding of plasticity in body-centered cubic (bcc) metals during the last decade has enabled rigorous multiscale modeling based on quantitative physical principles. Significant advances have been made at the atomistic level in the understanding of dislocation core structures and energetics associated with dislocation glide by using high-fidelity models originating from quantum mechanical principles. These simulations revealed important details about the influence of non-Schmid (nonglide) stresses on the mobility of screw dislocations in bcc metals that could be implemented to mesoscopic discrete dislocation simulations with atomistically informed dislocation mobility laws. First applications of dislocation dynamics simulations to studies of plasticity in small-scale bcc single crystals have been performed. Dislocation dynamics simulations inspired the development of continuum models based on advanced 3D dislocation density measures with evolution equations that naturally track dislocation motion. These advances open new opportunities and perspectives for future quantitative and materials-specific multiscale simulation methods to describe plastic deformation in bcc metals and their alloys.

  14. Improving outpatient phlebotomy service efficiency and patient experience using discrete-event simulation.

    PubMed

    Yip, Kenneth; Pang, Suk-King; Chan, Kui-Tim; Chan, Chi-Kuen; Lee, Tsz-Leung

    2016-08-01

    Purpose - The purpose of this paper is to present a simulation modeling application to reconfigure the outpatient phlebotomy service of an acute regional and teaching hospital in Hong Kong, with an aim to improve service efficiency, shorten patient queuing time and enhance workforce utilization. Design/methodology/approach - The system was modeled as an inhomogeneous Poisson process and a discrete-event simulation model was developed to simulate the current setting, and to evaluate how various performance metrics would change if switched from a decentralized to a centralized model. Variations were then made to the model to test different workforce arrangements for the centralized service, so that managers could decide on the service's final configuration via an evidence-based and data-driven approach. Findings - This paper provides empirical insights about the relationship between staffing arrangement and system performance via a detailed scenario analysis. One particular staffing scenario was chosen by manages as it was considered to strike the best balance between performance and workforce scheduled. The resulting centralized phlebotomy service was successfully commissioned. Practical implications - This paper demonstrates how analytics could be used for operational planning at the hospital level. The authors show that a transparent and evidence-based scenario analysis, made available through analytics and simulation, greatly facilitates management and clinical stakeholders to arrive at the ideal service configuration. Originality/value - The authors provide a robust method in evaluating the relationship between workforce investment, queuing reduction and workforce utilization, which is crucial for managers when deciding the delivery model for any outpatient-related service. PMID:27477930

  15. Discrete-event simulation of a wide-area health care network.

    PubMed Central

    McDaniel, J G

    1995-01-01

    OBJECTIVE: Predict the behavior and estimate the telecommunication cost of a wide-area message store-and-forward network for health care providers that uses the telephone system. DESIGN: A tool with which to perform large-scale discrete-event simulations was developed. Network models for star and mesh topologies were constructed to analyze the differences in performances and telecommunication costs. The distribution of nodes in the network models approximates the distribution of physicians, hospitals, medical labs, and insurers in the Province of Saskatchewan, Canada. Modeling parameters were based on measurements taken from a prototype telephone network and a survey conducted at two medical clinics. Simulation studies were conducted for both topologies. RESULTS: For either topology, the telecommunication cost of a network in Saskatchewan is projected to be less than $100 (Canadian) per month per node. The estimated telecommunication cost of the star topology is approximately half that of the mesh. Simulations predict that a mean end-to-end message delivery time of two hours or less is achievable at this cost. A doubling of the data volume results in an increase of less than 50% in the mean end-to-end message transfer time. CONCLUSION: The simulation models provided an estimate of network performance and telecommunication cost in a specific Canadian province. At the expected operating point, network performance appeared to be relatively insensitive to increases in data volume. Similar results might be anticipated in other rural states and provinces in North America where a telephone-based network is desired. PMID:7583646

  16. 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.

  17. Optimized Hypervisor Scheduler for Parallel Discrete Event Simulations on Virtual Machine Platforms

    SciTech Connect

    Yoginath, Srikanth B; Perumalla, Kalyan S

    2013-01-01

    With the advent of virtual machine (VM)-based platforms for parallel computing, it is now possible to execute parallel discrete event simulations (PDES) over multiple virtual machines, in contrast to executing in native mode directly over hardware as is traditionally done over the past decades. While mature VM-based parallel systems now offer new, compelling benefits such as serviceability, dynamic reconfigurability and overall cost effectiveness, the runtime performance of parallel applications can be significantly affected. In particular, most VM-based platforms are optimized for general workloads, but PDES execution exhibits unique dynamics significantly different from other workloads. Here we first present results from experiments that highlight the gross deterioration of the runtime performance of VM-based PDES simulations when executed using traditional VM schedulers, quantitatively showing the bad scaling properties of the scheduler as the number of VMs is increased. The mismatch is fundamental in nature in the sense that any fairness-based VM scheduler implementation would exhibit this mismatch with PDES runs. We also present a new scheduler optimized specifically for PDES applications, and describe its design and implementation. Experimental results obtained from running PDES benchmarks (PHOLD and vehicular traffic simulations) over VMs show over an order of magnitude improvement in the run time of the PDES-optimized scheduler relative to the regular VM scheduler, with over 20 reduction in run time of simulations using up to 64 VMs. The observations and results are timely in the context of emerging systems such as cloud platforms and VM-based high performance computing installations, highlighting to the community the need for PDES-specific support, and the feasibility of significantly reducing the runtime overhead for scalable PDES on VM platforms.

  18. On the effects of geometry in discrete element numerical earthquake simulations

    NASA Astrophysics Data System (ADS)

    McGinnis, Seth Aaron

    2001-07-01

    Computer simulation is a widely-used component of earthquake research, but while many computer models of earthquakes exist, there are none that simulate both sub-fault activity and three-dimensional geometry. I develop a computer model of earthquakes that simulates activity on fault systems with three-dimensional geometry by calculating stress transfer between fault elements as a three-dimensional tensor quantity. This model is a discrete, quasi-static, cellular-automaton type model that generates failure cascade sequences of all sizes. The fault is represented as a collection of rectangular sub-faults or "fault patches" that are not constrained to a two-dimensional plane. Stress transfer is calculated as a tensor field originating from point sources in a linear elastic whole-space, though the effects of normal stress on the friction holding the surfaces of a fault element in place are neglected. I then develop a procedure for studying the effects of geometry on the evolution of synthetic event histories in a computer model by systematically varying the configuration of a z-shaped or "zig-zag" fault and studying the results using scaling, clustering, correlation, and phase dynamic probability change (PDPC) analysis. I also study the effects of roughness and coupling parameters. I find that, in the absence of normal stress effects, geometry does not act as a barrier to the development and propagation of events, but that differences in the rate of stress accumulation due to tectonic loading forces do; that geometric roughness does not change the dynamics of the system in a qualitative way; and that the PDPC analysis methodology cannot be effectively applied to simulation data of the quality that can be currently generated.

  19. 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.

  20. 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.

  1. 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.

  2. 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

  3. Discrete element simulation of charging and mixed layer formation in the ironmaking blast furnace

    NASA Astrophysics Data System (ADS)

    Mitra, Tamoghna; Saxén, Henrik

    2015-11-01

    The burden distribution in the ironmaking blast furnace plays an important role for the operation as it affects the gas flow distribution, heat and mass transfer, and chemical reactions in the shaft. This work studies certain aspects of burden distribution by small-scale experiments and numerical simulation by the discrete element method (DEM). Particular attention is focused on the complex layer-formation process and the problems associated with estimating the burden layer distribution by burden profile measurements. The formation of mixed layers is studied, and a computational method for estimating the extent of the mixed layer, as well as its voidage, is proposed and applied on the results of the DEM simulations. In studying a charging program and its resulting burden distribution, the mixed layers of coke and pellets were found to show lower voidage than the individual burden layers. The dynamic evolution of the mixed layer during the charging process is also analyzed. The results of the study can be used to gain deeper insight into the complex charging process of the blast furnace, which is useful in the design of new charging programs and for mathematical models that do not consider the full behavior of the particles in the burden layers.

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

    PubMed Central

    Esmaily-Moghadam, Mahdi; Hsia, Tain-Yen; Marsden, Alison L.

    2013-01-01

    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. PMID:24046509

  5. 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. PMID:26310949

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

    NASA Astrophysics Data System (ADS)

    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.

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

    PubMed

    Luo, Li; Liu, Hangjiang; Liao, Huchang; Tang, Shijun; Shi, Yingkang; Guo, Huili

    2016-01-01

    In CT examination, the emergency patients (EPs) have highest priorities in the queuing system and thus the general patients (GPs) have to wait for a long time. This leads to a low degree of satisfaction of the whole patients. The aim of this study is to improve the patients' satisfaction by designing new queuing strategies for CT examination. We divide the EPs into urgent type and emergency type and then design two queuing strategies: one is that the urgent patients (UPs) wedge into the GPs' queue with fixed interval (fixed priority model) and the other is that the patients have dynamic priorities for queuing (dynamic priority model). Based on the data from Radiology Information Database (RID) of West China Hospital (WCH), we develop some discrete event simulation models for CT examination according to the designed strategies. We compare the performance of different strategies on the basis of the simulation results. The strategy that patients have dynamic priorities for queuing makes the waiting time of GPs decrease by 13 minutes and the degree of satisfaction increase by 40.6%. We design a more reasonable CT examination queuing strategy to decrease patients' waiting time and increase their satisfaction degrees. PMID:27547237

  8. 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

  9. 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

  10. Moving Dislocations in Disordered Alloys.

    SciTech Connect

    Marian, J; Caro, A

    2006-11-18

    Using atomistic simulations of dislocation motion in Ni and Ni-Au alloys we report a detailed study of the mobility function as a function of stress, temperature and alloy composition. We analyze the results in terms of analytic models of phonon radiation and their selection rules for phonon excitation. We find a remarkable agreement between the location of the cusps in the {sigma}-v relation and the velocity of waves propagating in the direction of dislocation motion. We identify and characterize three regimes of dissipation whose boundaries are essentially determined by the direction of motion of the dislocation, rather than by its screw or edge character.

  11. Efficient time integration in dislocation dynamics

    NASA Astrophysics Data System (ADS)

    Sills, Ryan B.; Cai, Wei

    2014-03-01

    The efficiencies of one implicit and three explicit time integrators have been compared in line dislocation dynamics simulations using two test cases: a collapsing loop and a Frank-Read (FR) source with a jog. The time-step size and computational efficiency of the explicit integrators is shown to become severely limited due to the presence of so-called stiff modes, which include the oscillatory zig-zag motion of discretization nodes and orientation fluctuations of the jog. In the stability-limited regime dictated by these stiff modes, the implicit integrator shows superior efficiency when using a Jacobian that only accounts for short-range interactions due to elasticity and line tension. However, when a stable dislocation dipole forms during a jogged FR source simulation, even the implicit integrator suffers a substantial drop in the time-step size. To restore computational efficiency, a time-step subcycling algorithm is tested, in which the nodes involved in the dipole are integrated over multiple smaller, local time steps, while the remaining nodes take a single larger, global time step. The time-step subcycling method leads to substantial efficiency gain when combined with either an implicit or an explicit integrator.

  12. 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

  13. 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.

  14. 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.

  15. Simulation of the dynamic packing behavior of preparative chromatography columns via discrete particle modeling.

    PubMed

    Dorn, Martin; Hekmat, Dariusch

    2016-03-01

    Preparative packed-bed chromatography using polymer-based, compressible, porous resins is a powerful method for purification of macromolecular bioproducts. During operation, a complex, hysteretic, thus, history-dependent packed bed behavior is often observed but theoretical understanding of the causes is limited. Therefore, a rigorous modeling approach of the chromatography column on the particle scale has been made which takes into account interparticle micromechanics and fluid-particle interactions for the first time. A three-dimensional deterministic model was created by applying Computational Fluid Dynamics (CFD) coupled with the Discrete Element Method (DEM). The column packing behavior during either flow or mechanical compression was investigated in-silico and in laboratory experiments. A pronounced axial compression-relaxation profile was identified that differed for both compression strategies. Void spaces were clearly visible in the packed bed after compression. It was assumed that the observed bed inhomogeneity was because of a force-chain network at the particle scale. The simulation satisfactorily reproduced the measured behavior regarding packing compression as well as pressure-flow dependency. Furthermore, the particle Young's modulus and particle-wall friction as well as interparticle friction were identified as crucial parameters affecting packing dynamics. It was concluded that compaction of the chromatographic bed is rather because of particle rearrangement than particle deformation. © 2015 American Institute of Chemical Engineers Biotechnol. Prog., 32:363-371, 2016. PMID:26588806

  16. Discrete Element Simulations of Granular Flow in a Pebble Bed Nuclear Reactor

    NASA Astrophysics Data System (ADS)

    Grest, Gary S.; Rycroft, Chris H.; Landry, James W.

    2005-03-01

    Pebble-bed reactor technology, which is currently being revived around the world, raises fundamental questions about granular flow in silos. The reactor core is composed of spherical billiard-ball sized (6cm diameter) graphite fuel pebbles containing sand-sized uranium fuel particles. The fuel pebbles drain very slowly through the core as a continuous refueling process. In some designs, a dynamical central column is formed from graphite moderator pebbles, physically identical to the fuel pebbles without any fuel. The total number of pebbles is of order 440,000 in a cell approximately 3.5m in diameter and 8.5m tall. Using discrete element (molecular dynamics) simulations we have studied a full scale model of the system. We find that the interface between the fuel and moderator particles remains sharp, as there is very little horizontal motion of the pebbles as they flow through the reactor. We measure mean velocity profiles and compare to various continuum models. We also investigated the feasibility of a bi-disperse core, containing smaller moderator pebbles, with the same size fuel pebbles, which could improve performance by focusing helium gas flow on the hotter fuel region. Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy's National Nuclear Security Administration under contract DE-AC04- 94AL85000.

  17. Discrete event simulation for healthcare organizations: a tool for decision making.

    PubMed

    Hamrock, Eric; Paige, Kerrie; Parks, Jennifer; Scheulen, James; Levin, Scott

    2013-01-01

    Healthcare organizations face challenges in efficiently accommodating increased patient demand with limited resources and capacity. The modern reimbursement environment prioritizes the maximization of operational efficiency and the reduction of unnecessary costs (i.e., waste) while maintaining or improving quality. As healthcare organizations adapt, significant pressures are placed on leaders to make difficult operational and budgetary decisions. In lieu of hard data, decision makers often base these decisions on subjective information. Discrete event simulation (DES), a computerized method of imitating the operation of a real-world system (e.g., healthcare delivery facility) over time, can provide decision makers with an evidence-based tool to develop and objectively vet operational solutions prior to implementation. DES in healthcare commonly focuses on (1) improving patient flow, (2) managing bed capacity, (3) scheduling staff, (4) managing patient admission and scheduling procedures, and (5) using ancillary resources (e.g., labs, pharmacies). This article describes applicable scenarios, outlines DES concepts, and describes the steps required for development. An original DES model developed to examine crowding and patient flow for staffing decision making at an urban academic emergency department serves as a practical example. PMID:23650696

  18. Synthesis, Study, and Discrete Dipole Approximation Simulation of Ag-Au Bimetallic Nanostructures

    NASA Astrophysics Data System (ADS)

    Hu, Yang; Zhang, An-Qi; Li, Hui-Jun; Qian, Dong-Jin; Chen, Meng

    2016-04-01

    Water-soluble Ag-Au bimetallic nanostructures were prepared via co-reduction and seed-mediated growth routes employing poly-(4-styrenesulfonic acid-co-maleic acid) (PSSMA) as both a reductant and a stabilizer. Ag-Au alloy nanoparticles were obtained by the co-reduction of AgNO3 and HAuCl4, while Ag-Au core-shell nanostructures were prepared through seed-mediated growth using PSSMA-Au nanoparticle seeds in a heated AgNO3 solution. The optical properties of the Ag-Au alloy and core-shell nanostructures were studied, and the growth mechanism of the bimetallic nanoparticles was investigated. Plasmon resonance bands in the range 422 to 517 nm were observed for Ag-Au alloy nanoparticles, while two plasmon resonances were found in the Ag-Au core-shell nanostructures. Furthermore, discrete dipole approximation theoretical simulation was used to assess the optical property differences between the Ag-Au alloy and core-shell nanostructures. Composition and morphology studies confirmed that the synthesized materials were Ag-Au bimetallic nanostructures.

  19. Synthesis, Study, and Discrete Dipole Approximation Simulation of Ag-Au Bimetallic Nanostructures.

    PubMed

    Hu, Yang; Zhang, An-Qi; Li, Hui-Jun; Qian, Dong-Jin; Chen, Meng

    2016-12-01

    Water-soluble Ag-Au bimetallic nanostructures were prepared via co-reduction and seed-mediated growth routes employing poly-(4-styrenesulfonic acid-co-maleic acid) (PSSMA) as both a reductant and a stabilizer. Ag-Au alloy nanoparticles were obtained by the co-reduction of AgNO3 and HAuCl4, while Ag-Au core-shell nanostructures were prepared through seed-mediated growth using PSSMA-Au nanoparticle seeds in a heated AgNO3 solution. The optical properties of the Ag-Au alloy and core-shell nanostructures were studied, and the growth mechanism of the bimetallic nanoparticles was investigated. Plasmon resonance bands in the range 422 to 517 nm were observed for Ag-Au alloy nanoparticles, while two plasmon resonances were found in the Ag-Au core-shell nanostructures. Furthermore, discrete dipole approximation theoretical simulation was used to assess the optical property differences between the Ag-Au alloy and core-shell nanostructures. Composition and morphology studies confirmed that the synthesized materials were Ag-Au bimetallic nanostructures. PMID:27094823

  20. Accuracy of the discrete dipole approximation for simulation of optical properties of gold nanoparticles

    NASA Astrophysics Data System (ADS)

    Yurkin, Maxim A.; de Kanter, David; Hoekstra, Alfons G.

    2010-02-01

    We studied the accuracy of the discrete dipole approximation (DDA) for simulations of absorption and scattering spectra by gold nanoparticles (spheres, cubes, and rods ranging in size from 10 to 100 nm). We varied the dipole resolution and applied two DDA formulations, employing the standard lattice dispersion relation (LDR) and the relatively new filtered coupled dipoles (FCD) approach. The DDA with moderate dipole resolutions is sufficiently accurate for scattering efficiencies or positions of spectral peaks, but very inaccurate for e.g. values of absorption efficiencies in the near-IR. To keep relative errors of the latter within 10% about 107 dipoles per sphere are required. Surprisingly, errors for cubes are about 10 times smaller than that for spheres or rods, which we explain in terms of shape errors. The FCD is generally more accurate and leads to up to 2 times faster computations than the LDR. Therefore, we recommend FCD as the DDA formulation of choice for gold and other metallic nanoparticles.

  1. 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

  2. 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.

  3. Kinetics of a Fast Moving Partial Dislocation

    NASA Astrophysics Data System (ADS)

    Daphalapurkar, Nitin; Ramesh, K. T.

    2013-03-01

    Plastic deformation in materials under extreme stresses requires a kinetic description of moving dislocations. The velocities with which the partial dislocations can propagate under an applied stress has implications for plasticity at high strain rates, specifically, the rate of plastic deformation and the rate-sensitivity. In this work, we focus our attention on motion of a twinning partial dislocation in a face-centered cubic (FCC) material, Ni. We use molecular dynamics simulations to simulate the velocity of a propagating twinning partial dislocation and investigate the effect of applied shear stress. Results suggest a limiting value for the speeds of a propagating partial dislocation. The material speeds based on the nonlinear part (under high stresses) of the stress-strain curve are shown to have an influence on the velocity with which a partial dislocation can propagate. Predicted velocities from simulations will be related to observations from high rate impact experiments. Supported by Hopkins Extreme Materials Institute

  4. Comparative analysis of discrete and continuous absorption weighting estimators used in Monte Carlo simulations of radiative transport in turbid media.

    PubMed

    Hayakawa, Carole K; Spanier, Jerome; Venugopalan, Vasan

    2014-02-01

    We examine the relative error of Monte Carlo simulations of radiative transport that employ two commonly used estimators that account for absorption differently, either discretely, at interaction points, or continuously, between interaction points. We provide a rigorous derivation of these discrete and continuous absorption weighting estimators within a stochastic model that we show to be equivalent to an analytic model, based on the radiative transport equation (RTE). We establish that both absorption weighting estimators are unbiased and, therefore, converge to the solution of the RTE. An analysis of spatially resolved reflectance predictions provided by these two estimators reveals no advantage to either in cases of highly scattering and highly anisotropic media. However, for moderate to highly absorbing media or isotropically scattering media, the discrete estimator provides smaller errors at proximal source locations while the continuous estimator provides smaller errors at distal locations. The origin of these differing variance characteristics can be understood through examination of the distribution of exiting photon weights. PMID:24562029

  5. Comparative analysis of discrete and continuous absorption weighting estimators used in Monte Carlo simulations of radiative transport in turbid media

    PubMed Central

    Hayakawa, Carole K.; Spanier, Jerome; Venugopalan, Vasan

    2014-01-01

    We examine the relative error of Monte Carlo simulations of radiative transport that employ two commonly used estimators that account for absorption differently, either discretely, at interaction points, or continuously, between interaction points. We provide a rigorous derivation of these discrete and continuous absorption weighting estimators within a stochastic model that we show to be equivalent to an analytic model, based on the radiative transport equation (RTE). We establish that both absorption weighting estimators are unbiased and, therefore, converge to the solution of the RTE. An analysis of spatially resolved reflectance predictions provided by these two estimators reveals no advantage to either in cases of highly scattering and highly anisotropic media. However, for moderate to highly absorbing media or isotropically scattering media, the discrete estimator provides smaller errors at proximal source locations while the continuous estimator provides smaller errors at distal locations. The origin of these differing variance characteristics can be understood through examination of the distribution of exiting photon weights. PMID:24562029

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

    NASA Astrophysics Data System (ADS)

    Lai, Po-Yen; Chen, Liu; Lin-Liu, Y. R.; Chen, Shih-Hung

    2015-09-01

    The thermal relaxation time of a one-dimensional plasma has been demonstrated to scale with ND2 due to discrete particle effects by collisionless particle-in-cell (PIC) simulations, where ND is the particle number in a Debye length. The ND2 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 ND 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.

  7. 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

  8. 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.

  9. 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.

  10. Development of a discrete gas-kinetic scheme for simulation of two-dimensional viscous incompressible and compressible flows.

    PubMed

    Yang, L M; Shu, C; Wang, Y

    2016-03-01

    In this work, a discrete gas-kinetic scheme (DGKS) is presented for simulation of two-dimensional viscous incompressible and compressible flows. This scheme is developed from the circular function-based GKS, which was recently proposed by Shu and his co-workers [L. M. Yang, C. Shu, and J. Wu, J. Comput. Phys. 274, 611 (2014)]. For the circular function-based GKS, the integrals for conservation forms of moments in the infinity domain for the Maxwellian function-based GKS are simplified to those integrals along the circle. As a result, the explicit formulations of conservative variables and fluxes are derived. However, these explicit formulations of circular function-based GKS for viscous flows are still complicated, which may not be easy for the application by new users. By using certain discrete points to represent the circle in the phase velocity space, the complicated formulations can be replaced by a simple solution process. The basic requirement is that the conservation forms of moments for the circular function-based GKS can be accurately satisfied by weighted summation of distribution functions at discrete points. In this work, it is shown that integral quadrature by four discrete points on the circle, which forms the D2Q4 discrete velocity model, can exactly match the integrals. Numerical results showed that the present scheme can provide accurate numerical results for incompressible and compressible viscous flows with roughly the same computational cost as that needed by the Roe scheme. PMID:27078488

  11. 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.

  12. 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.

  13. Fine-Lattice Discretization for Fluid Simulations: Convergence of Critical Parameters.

    NASA Astrophysics Data System (ADS)

    Kim, Young C.

    2005-03-01

    In simulating continuum fluids with long-range interactions, such as plasmas and electrolytes, that undergo phase separation and criticality, it is computationally advantageous to confine the particles to the sites of a lattice of fine spacing, a0, relative to their size, a.^1,2 But, how does the discretization parameter, ζ≡a/a0 (typically,^ 1 >=5) affect the values of the critical temperature and density, etc.? A heuristic argument,^2 essentially exact in d=1 and 2 dimensions, shows that for models with hard-core potentials, both Tc(ζ) and ρc(ζ) converge to their continuum limits as 1/(d+1)/^2 for d<=3 when ζ->∞. However, the behavior of the error for d>=2 (related to a classical problem in number theory) is highly erratic. Exact results for d=1 illuminate the issues and reveal that optimal choices for ζ can improve the rate of convergence by factors of 1/ζ.^2 For d>=2, the convergence of the second virial coefficients to their continuum values exhibit similar erratic behavior which transfers to Tc and ρc. This can be used in to enhance extrapolation to ζ->∞. Data for the hard-core or restricted primitive model electrolyte have thereby been used to establish that (contrary to recent suggestions) the criticality is of Ising-type --- as against classical, XY, etc.1. Y. C. Kim and M. E. Fisher, Phys. Rev. Lett. 92, 185703 (2004).2. S. Moghaddam, Y. C. Kim and M. E. Fisher, J. Phys. Chem. B (2005) [in press].

  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. Continuum framework for dislocation structure, energy and dynamics of dislocation arrays and low angle grain boundaries

    NASA Astrophysics Data System (ADS)

    Zhu, Xiaohong; Xiang, Yang

    2014-09-01

    We present a continuum framework for dislocation structure, energy and dynamics of dislocation arrays and low angle grain boundaries that are allowed to be nonplanar or nonequilibrium. In our continuum framework, we define a dislocation density potential function on the dislocation array surface or grain boundary to describe the orientation dependent continuous distribution of dislocations in a very simple and accurate way. The continuum formulations incorporate both the long-range dislocation interaction and the local dislocation line energy, and are derived from the discrete dislocation model. The continuum framework recovers the classical Read-Shockley energy formula when the long-range elastic fields of the low angle grain boundaries are canceled out. Applications of our continuum framework in this paper are focused on dislocation structures on static planar and nonplanar low angle grain boundaries and misfitting interfaces. We present two methods under our continuum framework for this purpose, including the method based on the Franks formula and the energy minimization method. We show that for any (planar or nonplanar) low angle grain boundary, the Franks formula holds if and only if the long-range stress field in the continuum model is canceled out, and it does not necessarily hold for a total energy minimum dislocation structure.

  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. Discrete meso-element simulation of the failure behavior of short-fiber composites under dynamic loading

    NASA Astrophysics Data System (ADS)

    Liu, Wenyan; Tang, Z. P.; Liu, Yunxin

    2000-04-01

    In recent years, more attention has been paid to a better understanding of the failure behavior and mechanism of heterogeneous materials at the meso-scale level. In this paper, the crack initiation and development in epoxy composites reinforced with short steel fibers under dynamic loading were simulated and analyzed with the 2D Discrete Meso-Element Dynamic Method. Results show that the damage process depends greatly on the binding property between matrix and fibers.

  18. Microscopically derived free energy of dislocations

    NASA Astrophysics Data System (ADS)

    Kooiman, M.; Hütter, M.; Geers, M. G. D.

    2015-05-01

    The dynamics of large amounts of dislocations is the governing mechanism in metal plasticity. The free energy of a continuous dislocation density profile plays a crucial role in the description of the dynamics of dislocations, as free energy derivatives act as the driving forces of dislocation dynamics. In this contribution, an explicit expression for the free energy of straight and parallel dislocations with different Burgers vectors is derived. The free energy is determined using systematic coarse-graining techniques from statistical mechanics. The starting point of the derivation is the grand-canonical partition function derived in an earlier work, in which we accounted for the finite system size, discrete glide planes and multiple slip systems. In this paper, the explicit free energy functional of the dislocation density is calculated and has, to the best of our knowledge, not been derived before in the present form. The free energy consists of a mean-field elastic contribution and a local defect energy, that can be split into a statistical and a many-body contribution. These depend on the density of positive and negative dislocations on each slip system separately, instead of GND-based quantities only. Consequently, a crystal plasticity model based on the here obtained free energy, should account for both statistically stored and geometrically necessary dislocations.

  19. Simulations of incompressible Navier Stokes equations on curved surfaces using discrete exterior calculus

    NASA Astrophysics Data System (ADS)

    Samtaney, Ravi; Mohamed, Mamdouh; Hirani, Anil

    2015-11-01

    We present examples of numerical solutions of incompressible flow on 2D curved domains. The Navier-Stokes equations are first rewritten using the exterior calculus notation, replacing vector calculus differential operators by the exterior derivative, Hodge star and wedge product operators. A conservative discretization of Navier-Stokes equations on simplicial meshes is developed based on discrete exterior calculus (DEC). The discretization is then carried out by substituting the corresponding discrete operators based on the DEC framework. By construction, the method is conservative in that both the discrete divergence and circulation are conserved up to machine precision. The relative error in kinetic energy for inviscid flow test cases converges in a second order fashion with both the mesh size and the time step. Numerical examples include Taylor vortices on a sphere, Stuart vortices on a sphere, and flow past a cylinder on domains with varying curvature. Supported by the KAUST Office of Competitive Research Funds under Award No. URF/1/1401-01.

  20. 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

  1. The impact of sand slugs against beams and plates: Coupled discrete particle/finite element simulations

    NASA Astrophysics Data System (ADS)

    Liu, T.; Fleck, N. A.; Wadley, H. N. G.; Deshpande, V. S.

    2013-08-01

    The impact of a slug of dry sand particles against a metallic sandwich beam or circular sandwich plate is analysed in order to aid the design of sandwich panels for shock mitigation. The sand particles interact via a combined linear-spring-and-dashpot law whereas the face sheets and compressible core of the sandwich beam and plate are treated as rate-sensitive, elastic-plastic solids. The majority of the calculations are performed in two dimensions and entail the transverse impact of end-clamped monolithic and sandwich beams, with plane strain conditions imposed. The sand slug is of rectangular shape and comprises a random loose packing of identical, circular cylindrical particles. These calculations reveal that loading due to the sand is primarily inertial in nature with negligible fluid-structure interaction: the momentum transmitted to the beam is approximately equal to that of the incoming sand slug. For a slug of given incoming momentum, the dynamic deflection of the beam increases with decreasing duration of sand-loading until the impulsive limit is attained. Sandwich beams with thick, strong cores significantly outperform monolithic beams of equal areal mass. This performance enhancement is traced to the "sandwich effect" whereby the sandwich beams have a higher bending strength than that of the monolithic beams. Three-dimensional (3D) calculations are also performed such that the sand slug has the shape of a circular cylindrical column of finite height, and contains spherical sand particles. The 3D slug impacts a circular monolithic plate or sandwich plate and we show that sandwich plates with thick strong cores again outperform monolithic plates of equal areal mass. Finally, we demonstrate that impact by sand particles is equivalent to impact by a crushable foam projectile. The calculations on the equivalent projectile are significantly less intensive computationally, yet give predictions to within 5% of the full discrete particle calculations for the

  2. Development of a discrete gas-kinetic scheme for simulation of two-dimensional viscous incompressible and compressible flows

    NASA Astrophysics Data System (ADS)

    Yang, L. M.; Shu, C.; Wang, Y.

    2016-03-01

    In this work, a discrete gas-kinetic scheme (DGKS) is presented for simulation of two-dimensional viscous incompressible and compressible flows. This scheme is developed from the circular function-based GKS, which was recently proposed by Shu and his co-workers [L. M. Yang, C. Shu, and J. Wu, J. Comput. Phys. 274, 611 (2014), 10.1016/j.jcp.2014.06.033]. For the circular function-based GKS, the integrals for conservation forms of moments in the infinity domain for the Maxwellian function-based GKS are simplified to those integrals along the circle. As a result, the explicit formulations of conservative variables and fluxes are derived. However, these explicit formulations of circular function-based GKS for viscous flows are still complicated, which may not be easy for the application by new users. By using certain discrete points to represent the circle in the phase velocity space, the complicated formulations can be replaced by a simple solution process. The basic requirement is that the conservation forms of moments for the circular function-based GKS can be accurately satisfied by weighted summation of distribution functions at discrete points. In this work, it is shown that integral quadrature by four discrete points on the circle, which forms the D2Q4 discrete velocity model, can exactly match the integrals. Numerical results showed that the present scheme can provide accurate numerical results for incompressible and compressible viscous flows with roughly the same computational cost as that needed by the Roe scheme.

  3. Development of a coupled discrete element (DEM)-smoothed particle hydrodynamics (SPH) simulation method for polyhedral particles

    NASA Astrophysics Data System (ADS)

    Nassauer, Benjamin; Liedke, Thomas; Kuna, Meinhard

    2016-03-01

    In the present paper, the direct coupling of a discrete element method (DEM) with polyhedral particles and smoothed particle hydrodynamics (SPH) is presented. The two simulation techniques are fully coupled in both ways through interaction forces between the solid DEM particles and the fluid SPH particles. Thus this simulation method provides the possibility to simulate the individual movement of polyhedral, sharp-edged particles as well as the flow field around these particles in fluid-saturated granular matter which occurs in many technical processes e.g. wire sawing, grinding or lapping. The coupled method is exemplified and validated by the simulation of a particle in a shear flow, which shows good agreement with analytical solutions.

  4. Effects of tides, vertical discretization schemes and runoff variability on a pan-Arctic Ocean simulation.

    NASA Astrophysics Data System (ADS)

    Luneva, Maria; Holt, Jason; Harle, James; Liu, Hedong

    2013-04-01

    The results of a recently developed NEMO-shelf pan-Arctic Ocean model coupled with LIM2 ice model are presented. This pan Arctic model has a hybrid s-z vertical discretization with terrain following coordinates on the shelf, condensing towards the bottom and surface boundary layer, and partial step z-coordinates in the abyss. This allows (a) processes near the surface to be resolved (b) Cascading (shelf convection), which contributes to the formation of halocline and deep dense water, to be well reproduced; and (c) minimize pressure gradient errors peculiar to terrain following coordinates. Horizontal grid and topography corresponds to global NEMO -ORCA 0.25 model (which uses a tripolar grid) with seamed slit between the western and eastern parts. In the Arctic basin this horizontal resolution corresponds to 15-10km with 5-7 km in the Canadian Archipelago. The model uses the General Length Scale vertical turbulent mixing scheme with (K- ɛ) closure and Kantha and Clayson type structural functions. Smagorinsky type Laplacian diffusivity and viscosity are employed for the description of a horizontal mixing. Vertical Piecewise Parabolic Method has been implemented with the aim to reduce an artificial vertical mixing. Boundary conditions are taken from the 5-days mean output of NOCS version of the global ORCA-025 model and OTPS/tpxo7 for 9 tidal harmonics . For freshwater runoff we employed two different forcings: a climatic one, used in global ORCA-0.25 model, and a recently available data base from Dai and Trenberth (Feb2011) 1948-2007, which takes in account inter-annual variability and includes 1200 river guages for the Arctic ocean coast. The simulations have been performed for two intervals: 1978-1988 and 1997-2007. The model adequately reproduces the main features of dynamics, tides and ice volume/concentration. The analysis shows that the main effects of tides occur at the ice-water interface and bottom boundary layers due to mesoscale Ekman pumping , generated

  5. 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.

  6. 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. PMID:15005404

  7. Multiscale Theory of Dislocation Climb

    NASA Astrophysics Data System (ADS)

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

    2015-12-01

    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.

  8. 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. PMID:26765003

  9. 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.

  10. 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.

  11. Discrete Element Model for Simulations of Early-Life Thermal Fracturing Behaviors in Ceramic Nuclear Fuel Pellets

    SciTech Connect

    Hai Huang; Ben Spencer; Jason Hales

    2014-10-01

    A discrete element Model (DEM) representation of coupled solid mechanics/fracturing and heat conduction processes has been developed and applied to explicitly simulate the random initiations and subsequent propagations of interacting thermal cracks in a ceramic nuclear fuel pellet during initial rise to power and during power cycles. The DEM model clearly predicts realistic early-life crack patterns including both radial cracks and circumferential cracks. Simulation results clearly demonstrate the formation of radial cracks during the initial power rise, and formation of circumferential cracks as the power is ramped down. In these simulations, additional early-life power cycles do not lead to the formation of new thermal cracks. They do, however clearly indicate changes in the apertures of thermal cracks during later power cycles due to thermal expansion and shrinkage. The number of radial cracks increases with increasing power, which is consistent with the experimental observations.

  12. 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".

  13. Discrete phase model representation of particulate matter (PM) for simulating PM separation by hydrodynamic unit operations.

    PubMed

    Dickenson, Joshua A; Sansalone, John J

    2009-11-01

    Modeling the separation of dilute particulate matter (PM) has been a topic of interest since the introduction of unit operations for clarification of rainfall-runoff. One consistent yet controversial issue is the representation of PM and PM separation mechanisms for treatment. While Newton's Law and surface overflow rate were utilized, many historical models represented PM as a lumped gravimetric index largely out of economy and lack of particle analysis methods. As a result such models did not provide information about particle fate in or through a unit operation. In this study, PM discrete phase modeling (DPM) and computational fluid dynamics (CFD) are applied to model PM fate as a function of particle size and flow rate in two common types of hydrodynamic separator (HS) units. The study examines the discretization requirements (as a discretization number, DN) and errors for particle size distributions (PSDs) that range from the common heterodisperse to a monodisperse PSD. PSDs are categorized based on granulometric indices. Results focus on ensuring modeling accuracy while examining the role of size dispersivity and overall PM fineness on DN requirements. The fate of common heterodisperse PSDs is accurately predicted for a DN of 16, whereas a single particle size index, commonly the d(50m), is limited to monodisperse PSDs in order to achieve similar accuracy. PMID:19924947

  14. Mechanism of formation of wiggly compaction bands in porous sandstone: 2. Numerical simulation using discrete element method

    NASA Astrophysics Data System (ADS)

    Liu, Chun; Pollard, David D.; Gu, Kai; Shi, Bin

    2015-12-01

    Wiggly compaction bands in porous aeolian sandstone vary from chevron shape to wavy shape to nearly straight. In some outcrops these variations occur along a single band. A bonded close-packed discrete element model is used to investigate what mechanical properties control the formation of wiggly compaction bands (CBs). To simulate the volumetric yielding failure of porous sandstone, a discrete element shrinks when the force state of one of its bonds reaches the yielding cap defined by the failure force and the aspect ratio (k) of the yielding ellipse. A Matlab code "MatDEM3D" has been developed on the basis of this enhanced discrete element method. Mechanical parameters of elements are chosen according to the elastic properties and the strengths of porous sandstone. In numerical simulations, the failure angle between the band segment and maximum principle stress decreases from 90° to approximately 45° as k increases from 0.5 to 2, and compaction bands vary from straight to chevron shape. With increasing strain, subsequent compaction occurs inside or beside compacted elements, which leads to further compaction and thickening of bands. The simulations indicate that a greater yielding stress promotes chevron CBs, and a greater cement strength promotes straight CBs. Combined with the microscopic analysis introduced in the companion paper, we conclude that the shape of wiggly CBs is controlled by the mechanical properties of sandstone, including the aspect ratio of the yielding ellipse, the critical yielding stress, and the cement strength, which are determined primarily by petrophysical attributes, e.g., grain sorting, porosity, and cementation.

  15. 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.

  16. Particle-based simulation of charge transport in discrete-charge nano-scale systems: the electrostatic problem

    PubMed Central

    2012-01-01

    The fast and accurate computation of the electric forces that drive the motion of charged particles at the nanometer scale represents a computational challenge. For this kind of system, where the discrete nature of the charges cannot be neglected, boundary element methods (BEM) represent a better approach than finite differences/finite elements methods. In this article, we compare two different BEM approaches to a canonical electrostatic problem in a three-dimensional space with inhomogeneous dielectrics, emphasizing their suitability for particle-based simulations: the iterative method proposed by Hoyles et al. and the Induced Charge Computation introduced by Boda et al. PMID:22338640

  17. The development of physically based micro-mechanics - Based on the characteristic tip field of dislocation pileup

    NASA Technical Reports Server (NTRS)

    Gao, Q.; Liu, H. W.

    1990-01-01

    Based on the analytical solution by Eshelby et al. (1951) and the numerical calculations by Chou and Li (1969) and Armstrong et al. (1962), it is shown that the force, F, on the locked leading dislocation of a discrete dislocation pileup is capable of characterizing uniquely the stress, strain, and displacement field at the tip of the pileup, including the positions of the discrete mobile dislocations next to the leading dislocation. Conversely, the positions of the mobile dislocations can be used to measure F. The F thus measured can be used to study micro-plastic deformation and micro-fractures at grain boundaries or any other dislocation barriers.

  18. Robust atomistic calculation of dislocation line tension

    NASA Astrophysics Data System (ADS)

    Szajewski, B. A.; Pavia, F.; Curtin, W. A.

    2015-12-01

    The line tension Γ of a dislocation is an important and fundamental property ubiquitous to continuum scale models of metal plasticity. However, the precise value of Γ in a given material has proven difficult to assess, with literature values encompassing a wide range. Here results from a multiscale simulation and robust analysis of the dislocation line tension, for dislocation bow-out between pinning points, are presented for two widely-used interatomic potentials for Al. A central part of the analysis involves an effective Peierls stress applicable to curved dislocation structures that markedly differs from that of perfectly straight dislocations but is required to describe the bow-out both in loading and unloading. The line tensions for the two interatomic potentials are similar and provide robust numerical values for Al. Most importantly, the atomic results show notable differences with singular anisotropic elastic dislocation theory in that (i) the coefficient of the \\text{ln}(L) scaling with dislocation length L differs and (ii) the ratio of screw to edge line tension is smaller than predicted by anisotropic elasticity. These differences are attributed to local dislocation core interactions that remain beyond the scope of elasticity theory. The many differing literature values for Γ are attributed to various approximations and inaccuracies in previous approaches. The results here indicate that continuum line dislocation models, based on elasticity theory and various core-cut-off assumptions, may be fundamentally unable to reproduce full atomistic results, thus hampering the detailed predictive ability of such continuum models.

  19. 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.

  20. 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. PMID:21369918

  1. 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.

  2. 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.

  3. 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.

  4. Dislocations in Monolayers and Semiconductors.

    NASA Astrophysics Data System (ADS)

    Ren, Qiang

    1995-01-01

    are shown to glide only in dissociated form. The dislocation displacement fields are essentially planar. The PS is found to be isotropic within the (111) plane. In other words the minimum stress at 0K required to move the dislocation in any direction with in that plane has the same projection unto the Burgers vector, the PS of the dislocation. Our PS are in good agreement with those from (ii). (iv) Using a simple two dimensional UP model, relaxation mechanisms of the epitaxial strain layers (ESL) have been simulated for various misfits and layer thickness. In this model, the relationship of two competing relaxation mechanisms is found. At small misfit, strain is released by nucleating misfit dislocations from the edges of system. This process is more favourable for the thicker layer. At large misfit, stress is relaxed through surface instability, allowing easy generation of misfit dislocations from the surface. Those results are qualitatively in agreement with experiments.

  5. Intermittent dislocation flow in viscoplastic deformation.

    PubMed

    Miguel, M C; Vespignani, A; Zapperi, S; Weiss, J; Grasso, J R

    2001-04-01

    The viscoplastic deformation (creep) of crystalline materials under constant stress involves the motion of a large number of interacting dislocations. Analytical methods and sophisticated 'dislocation dynamics' simulations have proved very effective in the study of dislocation patterning, and have led to macroscopic constitutive laws of plastic deformation. Yet, a statistical analysis of the dynamics of an assembly of interacting dislocations has not hitherto been performed. Here we report acoustic emission measurements on stressed ice single crystals, the results of which indicate that dislocations move in a scale-free intermittent fashion. This result is confirmed by numerical simulations of a model of interacting dislocations that successfully reproduces the main features of the experiment. We find that dislocations generate a slowly evolving configuration landscape which coexists with rapid collective rearrangements. These rearrangements involve a comparatively small fraction of the dislocations and lead to an intermittent behaviour of the net plastic response. This basic dynamical picture appears to be a generic feature in the deformation of many other materials. Moreover, it should provide a framework for discussing fundamental aspects of plasticity that goes beyond standard mean-field approaches that see plastic deformation as a smooth laminar flow. PMID:11287948

  6. Discrete sensing and actuation in a simulation model of frequency responsive loads

    SciTech Connect

    Nutaro, James J; Protopopescu, Vladimir A

    2012-01-01

    Loads acting autonomously on a local frequency signal can improve the response of a power system to sudden changes in supply, demand, or both. In this paper we address the use of load for regulating frequency by using feedback control. We extend prior research that focused on continuous proportional control, whereby one assumes that the load responds instantaneously, continuously, and in direct proportion to the changing frequency. However, sensors employed in any practical system have a finite sensitivity which introduces quantization effects into the control. As a result, a critical factor in the design of such a control is the relationship between the sensitivity of the sensor and the gain of the actuator. To study this issue, our model is constructed in two parts. The continuous dynamics of the power system is coupled to discrete event models of the sensors by state events that describe the detection points available to them. The quantized signals from the sensors are transformed by the actuators into discrete changes of load which, in turn, change the frequency and thereby complete the control loop. We illustrate the model with a scenario that involves a sudden, unanticipated change in load and the combined response of the control and power system to recover from the event.

  7. Dislocated shoulder - aftercare

    MedlinePlus

    Shoulder dislocation - aftercare; Shoulder subluxation - aftercare; Shoulder reduction - aftercare ... You most likely dislocated your shoulder from a sports injury or accident, such as a fall. You have likely injured (stretched or torn) some of the muscles, ...

  8. Dislocated shoulder - aftercare

    MedlinePlus

    Shoulder dislocation - aftercare; Shoulder subluxation - aftercare; Shoulder reduction - aftercare ... Horn AE, Ufberg JW. Management of common dislocations. In: ... Extremity 6th ed. Philadelphia, PA: ElsevierMosby; 2011:chap 92.

  9. 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.

  10. A variational formulation of constrained dislocation dynamics coupled with heat and vacancy diffusion

    NASA Astrophysics Data System (ADS)

    Po, Giacomo; Ghoniem, Nasr

    2014-05-01

    We present a formulation of the discrete Dislocation Dynamics (DD) method based on Onsager's variational principle. The motion of discrete dislocations is treated as a generalized irreversible flux associated with conjugate thermodynamic forces causing internal production of entropy. Intrinsic in the variational principle is the role of physical constraints that limit the choice of generalized fluxes. We leverage the concept of constrained maximization to introduce the requirement that dislocation climb must be sustained by the flux of vacancies into the dislocation core. The constrained variational approach results naturally in the coupling between plastic deformation induced by discrete dislocations, vacancy diffusion, and heat propagation in solid crystals. In particular, this coupling requires that dislocation velocity and chemical potential of vacancies at the dislocation core be found simultaneously. A new numerical formulation of DD that accounts for generalized constraints imposed on dislocations is presented, based on a network discretization of the dislocation configuration. Applications illustrate the significance of constrained motion of dislocations confined in channels and pillars, and the attainment of heterogeneous dislocation structures.

  11. 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

  12. Dislocation dynamics in hexagonal close-packed crystals

    DOE PAGESBeta

    Aubry, S.; Rhee, M.; Hommes, G.; Bulatov, V. V.; Arsenlis, A.

    2016-04-14

    Extensions of the dislocation dynamics methodology necessary to enable accurate simulations of crystal plasticity in hexagonal close-packed (HCP) metals are presented. They concern the introduction of dislocation motion in HCP crystals through linear and non-linear mobility laws, as well as the treatment of composite dislocation physics. Formation, stability and dissociation of and other dislocations with large Burgers vectors defined as composite dislocations are examined and a new topological operation is proposed to enable their dissociation. Furthermore, the results of our simulations suggest that composite dislocations are omnipresent and may play important roles both in specific dislocation mechanisms and in bulkmore » crystal plasticity in HCP materials. While fully microscopic, our bulk DD simulations provide wealth of data that can be used to develop and parameterize constitutive models of crystal plasticity at the mesoscale.« less

  13. Dislocation dynamics in hexagonal close-packed crystals

    NASA Astrophysics Data System (ADS)

    Aubry, S.; Rhee, M.; Hommes, G.; Bulatov, V. V.; Arsenlis, A.

    2016-09-01

    Extensions of the dislocation dynamics methodology necessary to enable accurate simulations of crystal plasticity in hexagonal close-packed (HCP) metals are presented. They concern the introduction of dislocation motion in HCP crystals through linear and non-linear mobility laws, as well as the treatment of composite dislocation physics. Formation, stability and dissociation of < c + a > and other dislocations with large Burgers vectors defined as composite dislocations are examined and a new topological operation is proposed to enable their dissociation. The results of our simulations suggest that composite dislocations are omnipresent and may play important roles both in specific dislocation mechanisms and in bulk crystal plasticity in HCP materials. While fully microscopic, our bulk DD simulations provide wealth of data that can be used to develop and parameterize constitutive models of crystal plasticity at the mesoscale.

  14. 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.

  15. Temporomandibular joint dislocation.

    PubMed

    Sharma, Naresh Kumar; Singh, Akhilesh Kumar; Pandey, Arun; Verma, Vishal; Singh, Shreya

    2015-01-01

    Temporomandibular joint (TMJ) dislocation is an uncommon but debilitating condition of the facial skeleton. The condition may be acute or chronic. Acute TMJ dislocation is common in clinical practice and can be managed easily with manual reduction. Chronic recurrent TMJ dislocation is a challenging situation to manage. In this article, we discuss the comprehensive review of the different treatment modalities in managing TMJ dislocation. PMID:26668447

  16. Temporomandibular joint dislocation

    PubMed Central

    Sharma, Naresh Kumar; Singh, Akhilesh Kumar; Pandey, Arun; Verma, Vishal; Singh, Shreya

    2015-01-01

    Temporomandibular joint (TMJ) dislocation is an uncommon but debilitating condition of the facial skeleton. The condition may be acute or chronic. Acute TMJ dislocation is common in clinical practice and can be managed easily with manual reduction. Chronic recurrent TMJ dislocation is a challenging situation to manage. In this article, we discuss the comprehensive review of the different treatment modalities in managing TMJ dislocation. PMID:26668447

  17. Validation of discrete element simulations in the field of solids conveying in single-screw extruders

    NASA Astrophysics Data System (ADS)

    Lessmann, Johann-Sebastian; Schoeppner, Volker

    2015-05-01

    This paper deals with possibilities to validate DEM simulations in the solids conveying zone of single-screw extruders. Apart from determining coefficients of friction, the representation of the pellets' shape is crucial. On the basis of DEM simulations of the bulk density within the screw channel, it is shown that most common plastic pellets can be represented adequately by combining two spheres. Additionally, simulations of the feed opening's pellet flow during a solids conveying process are conducted and validated by comparisons with experimental studies. Good conformity is obtained if the pellets are represented by several spheres as described above. Furthermore, the throughput of simulations and experiments is compared, also yielding good conformity. All the mentioned solids conveying simulations have so far been conducted without pressure build-up. To obtain an initial indication of the situation when pressure build-up is taken into account, simulations and experimental compression tests were also conducted.

  18. Voronoi based discrete least squares meshless method for heat conduction simulation in highly irregular geometries

    NASA Astrophysics Data System (ADS)

    Labibzadeh, Mojtaba

    2016-01-01

    A new technique is used in Discrete Least Square Meshfree(DLSM) method to remove the common existing deficiencies of meshfree methods in handling of the problems containing cracks or concave boundaries. An enhanced Discrete Least Squares Meshless method named as VDLSM(Voronoi based Discrete Least Squares Meshless) is developed in order to solve the steady-state heat conduction problem in irregular solid domains including concave boundaries or cracks. Existing meshless methods cannot estimate precisely the required unknowns in the vicinity of the above mentioned boundaries. Conducted researches are limited to domains with regular convex boundaries. To this end, the advantages of the Voronoi tessellation algorithm are implemented. The support domains of the sampling points are determined using a Voronoi tessellation algorithm. For the weight functions, a cubic spline polynomial is used based on a normalized distance variable which can provide a high degree of smoothness near those mentioned above discontinuities. Finally, Moving Least Squares(MLS) shape functions are constructed using a varitional method. This straight-forward scheme can properly estimate the unknowns(in this particular study, the temperatures at the nodal points) near and on the crack faces, crack tip or concave boundaries without need to extra backward corrective procedures, i.e. the iterative calculations for modifying the shape functions of the nodes located near or on these types of the complex boundaries. The accuracy and efficiency of the presented method are investigated by analyzing four particular examples. Obtained results from VDLSM are compared with the available analytical results or with the results of the well-known Finite Elements Method(FEM) when an analytical solution is not available. By comparisons, it is revealed that the proposed technique gives high accuracy for the solution of the steady-state heat conduction problems within cracked domains or domains with concave boundaries

  19. 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; LLorcaJavier

    2016-03-01

    The mechanical behavior in compression of [1 1 1] LiF micropillars with diameters in the range 0.5 μm to 2.0 μm was analyzed by means of discrete dislocation dynamics at ambient and elevated temperature. The dislocation velocity was obtained from the Peach-Koehler force acting on the dislocation segments from a thermally-activated model that accounted for the influence of temperature on the lattice resistance. A size effect of the type ‘smaller is stronger’ was predicted by the simulations, which was in quantitative agreement with previous experimental results by the authors [1]. The contribution of the different physical deformation mechanisms to the size effect (namely, nucleation of dislocations, dislocation exhaustion and forest hardening) could be ascertained from the simulations and the dominant deformation mode could be assessed as a function of the specimen size and temperature. These results shed light into the complex interaction among size, lattice resistance and dislocation mobility in the mechanical behavior of μm-sized single crystals.

  20. 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.

  1. Statistics of dislocation pinning at localized obstacles

    NASA Astrophysics Data System (ADS)

    Dutta, A.; Bhattacharya, M.; Barat, P.

    2014-10-01

    Pinning of dislocations at nanosized obstacles like precipitates, voids, and bubbles is a crucial mechanism in the context of phenomena like hardening and creep. The interaction between such an obstacle and a dislocation is often studied at fundamental level by means of analytical tools, atomistic simulations, and finite element methods. Nevertheless, the information extracted from such studies cannot be utilized to its maximum extent on account of insufficient information about the underlying statistics of this process comprising a large number of dislocations and obstacles in a system. Here, we propose a new statistical approach, where the statistics of pinning of dislocations by idealized spherical obstacles is explored by taking into account the generalized size-distribution of the obstacles along with the dislocation density within a three-dimensional framework. Starting with a minimal set of material parameters, the framework employs the method of geometrical statistics with a few simple assumptions compatible with the real physical scenario. The application of this approach, in combination with the knowledge of fundamental dislocation-obstacle interactions, has successfully been demonstrated for dislocation pinning at nanovoids in neutron irradiated type 316-stainless steel in regard to the non-conservative motion of dislocations. An interesting phenomenon of transition from rare pinning to multiple pinning regimes with increasing irradiation temperature is revealed.

  2. A Discrete Event Simulation Model for Evaluating the Performances of an M/G/C/C State Dependent Queuing System

    PubMed Central

    Khalid, Ruzelan; M. Nawawi, Mohd Kamal; Kawsar, Luthful A.; Ghani, Noraida A.; Kamil, Anton A.; Mustafa, Adli

    2013-01-01

    M/G/C/C state dependent queuing networks consider service rates as a function of the number of residing entities (e.g., pedestrians, vehicles, and products). However, modeling such dynamic rates is not supported in modern Discrete Simulation System (DES) software. We designed an approach to cater this limitation and used it to construct the M/G/C/C state-dependent queuing model in Arena software. Using the model, we have evaluated and analyzed the impacts of various arrival rates to the throughput, the blocking probability, the expected service time and the expected number of entities in a complex network topology. Results indicated that there is a range of arrival rates for each network where the simulation results fluctuate drastically across replications and this causes the simulation results and analytical results exhibit discrepancies. Detail results that show how tally the simulation results and the analytical results in both abstract and graphical forms and some scientific justifications for these have been documented and discussed. PMID:23560037

  3. 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.

  4. 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.

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

    PubMed

    Kittipittayakorn, Cholada; Ying, Kuo-Ching

    2016-01-01

    Many hospitals are currently paying more attention to patient satisfaction since it is an important service quality index. Many Asian countries' healthcare systems have a mixed-type registration, accepting both walk-in patients and scheduled patients. This complex registration system causes a long patient waiting time in outpatient clinics. Different approaches have been proposed to reduce the waiting time. This study uses the integration of discrete event simulation (DES) and agent-based simulation (ABS) to improve patient waiting time and is the first attempt to apply this approach to solve this key problem faced by orthopedic departments. From the data collected, patient behaviors are modeled and incorporated into a massive agent-based simulation. The proposed approach is an aid for analyzing and modifying orthopedic department processes, allows us to consider far more details, and provides more reliable results. After applying the proposed approach, the total waiting time of the orthopedic department fell from 1246.39 minutes to 847.21 minutes. Thus, using the correct simulation model significantly reduces patient waiting time in an orthopedic department. PMID:27195606

  6. 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.

  7. 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.

  8. 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. PMID

  9. 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.

  10. Partition of the contact force network obtained in discrete element simulations of element tests

    NASA Astrophysics Data System (ADS)

    Huang, Xin; O'Sullivan, Catherine; Hanley, Kevin J.; Kwok, Chung-Yee

    2016-01-01

    The transmission of stress within a granular material composed of rigid spheres is explored using the discrete element method. The contribution of contacts to both deviatoric stress and structural anisotropy is investigated. The influences of five factors are considered: inter-particle friction coefficient, loading regime, packing density, contact model, and boundary conditions. The data generated indicate that using the above-average normal contact force criterion to decompose the contact force network into two subsets with distinct contributions to stress transmission and structural anisotropy is not robust. The characteristic normal contact forces marking the transition from negative to positive contribution to the overall deviatoric stress and structural anisotropy are not unique values but vary during shearing. Once the critical state is attained (i.e., once shearing continues at a constant deviator stress and solid fraction), the characteristic normal contact force remains approximately constant and this critical state characteristic normal force is observed to decrease with increasing inter-particle friction. The characteristic normal contact force considering the contribution to deviatoric stress has a power-law relationship with the mean effective stress at the critical state.

  11. 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.

  12. 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.

  13. Dislocation creep of dry quartz

    NASA Astrophysics Data System (ADS)

    Kilian, Rüdiger; Heilbronner, Renée.; Holyoke, Caleb W.; Kronenberg, Andreas K.; Stünitz, Holger

    2016-05-01

    Small-scale shear zones within the Permian Truzzo meta-granite developed during the Alpine orogeny at amphibolite facies conditions. In these shear zones magmatic quartz deformed by dislocation creep and recrystallized dynamically by grain boundary migration with minor subgrain rotation recrystallization to a grain size of around 250-750 µm, consistent with flow at low differential stresses. Fourier transform infrared (FTIR) spectroscopy reveals very low water contents in the interior of recrystallized grains (in the form of discrete OH peaks, ~20 H/106Si and very little broad band absorption, <100 H/106Si). The spectral characteristics are comparable to those of dry Brazil quartz. In FTIR spectra, magmatic quartz grains show a broad absorption band related with high water concentrations only in those areas where fluid inclusions are present while other areas are dry. Drainage of fluid inclusions and synkinematic growth of hydrous minerals indicates that a hydrous fluid has been available during deformation. Loss of intragranular water during grain boundary migration recrystallization did not result in a microstructure indicative of hardening. These FTIR measurements provide the first evidence that quartz with extremely low intragranular water contents can deform in nature by dislocation creep at low differential stresses. Low intragranular water contents in naturally deformed quartz may not be necessarily indicative of a high strength, and the results are contrary to implications taken from deformation experiments where very high water contents are required to allow dislocation creep in quartz. It is suggested that dislocation creep of quartz in the Truzzo meta-granite is possible to occur at low differential stresses because sufficient amounts of intergranular water ensure a high recovery rate by grain boundary migration while the absence of significant amounts of intragranular water is not crucial at natural conditions.

  14. Te homogeneous precipitation in Ge dislocation loop vicinity

    NASA Astrophysics Data System (ADS)

    Perrin Toinin, J.; Portavoce, A.; Texier, M.; Bertoglio, M.; Hoummada, K.

    2016-06-01

    High resolution microscopies were used to study the interactions of Te atoms with Ge dislocation loops, after a standard n-type doping process in Ge. Te atoms neither segregate nor precipitate on dislocation loops, but form Te-Ge clusters at the same depth as dislocation loops, in contradiction with usual dopant behavior and thermodynamic expectations. Atomistic kinetic Monte Carlo simulations show that Te atoms are repulsed from dislocation loops due to elastic interactions, promoting homogeneous Te-Ge nucleation between dislocation loops. This phenomenon is enhanced by coulombic interactions between activated Te2+ or Te1+ ions.

  15. 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.

  16. 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

  17. StochKit2: software for discrete stochastic simulation of biochemical systems with events

    PubMed Central

    Sanft, Kevin R.; Wu, Sheng; Roh, Min; Fu, Jin; Lim, Rone Kwei; Petzold, Linda R.

    2011-01-01

    Summary: StochKit2 is the first major upgrade of the popular StochKit stochastic simulation software package. StochKit2 provides highly efficient implementations of several variants of Gillespie's stochastic simulation algorithm (SSA), and tau-leaping with automatic step size selection. StochKit2 features include automatic selection of the optimal SSA method based on model properties, event handling, and automatic parallelism on multicore architectures. The underlying structure of the code has been completely updated to provide a flexible framework for extending its functionality. Availability: StochKit2 runs on Linux/Unix, Mac OS X and Windows. It is freely available under GPL version 3 and can be downloaded from http://sourceforge.net/projects/stochkit/. Contact: petzold@engineering.ucsb.edu PMID:21727139

  18. Atomistic modeling of dislocation-interface interactions

    SciTech Connect

    Wang, Jian; Valone, Steven M; Beyerlein, Irene J; Misra, Amit; Germann, T. C.

    2011-01-31

    Using atomic scale models and interface defect theory, we first classify interface structures into a few types with respect to geometrical factors, then study the interfacial shear response and further simulate the dislocation-interface interactions using molecular dynamics. The results show that the atomic scale structural characteristics of both heterophases and homophases interfaces play a crucial role in (i) their mechanical responses and (ii) the ability of incoming lattice dislocations to transmit across them.

  19. 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

  20. Dislocation Formation in Alloys

    NASA Astrophysics Data System (ADS)

    Minami, Akihiko; Onuki, Akira

    2006-05-01

    An interaction between dislocations and phase transitions is studied by a phase field model both in two and three dimensional systems. Our theory is a simple extension of the traditional linear elastic theory, and the elastic energy is a periodic function of local strains which is reflecting the periodicity of crystals. We find that the dislocations are spontaneously formed by quenching. Dislocations are formed from the interface of binary alloys, and slips are preferentially gliding into the soft metals. In three dimensional systems, formation of dislocations under applied strain is studied in two phase state. We find that the dislocation loops are created from the surface of hard metals. We also studied the phase separation above the coexisting temperature which is called as the Cottrell atmosphere. Clouds of metals cannot catch up with the motion of dislocations at highly strained state.

  1. Effects of Temporal Discretization on Turbulence Statistics and Spectra in Numerically Simulated Convective Boundary Layers

    NASA Astrophysics Data System (ADS)

    Gibbs, Jeremy A.; Fedorovich, Evgeni

    2014-10-01

    Six state-of-the-art large-eddy simulation codes were compared in Fedorovich et al. (Preprints, 16th American Meteorological Society Symposium on Boundary Layers and Turbulence, 2004b) for three airflow configurations in order to better understand the effect of wind shear on entrainment dynamics in the convective boundary layer CBL). One such code was the University of Oklahoma large-eddy simulation (LES) code, which at the time employed a second-order leapfrog time-advancement scheme with the Asselin filter. In subsequent years, the code has been updated to use a third-order Runge-Kutta (RK3) time-advancement scheme. This study investigates what effect the upgrade from the leapfrog scheme to RK3 scheme has on turbulence statistics in the CBL differently affected by mean wind shear, also in relation to predictions by other LES codes that participated in the considered comparison exercise. In addition, the effect of changing the Courant number within the RK3 scheme is investigated by invoking the turbulence spectral analysis. Results indicate that low-order flow statistics obtained with the RK3 scheme generally match their counterparts from simulations with the leapfrog scheme rather closely. CBL growth rates due to entrainment in the shear-free case were also similar using both timestepping schemes. It was found, however, that care should be given to the choice of the Courant number value when running LES with the RK3 scheme in the sheared CBL setting. The advantages of the largest possible (based on the stability criterion) Courant number were negated by degrading the energy distribution across the turbulence spectrum. While mean profiles and low-order turbulence statistics were largely unaffected, the entrainment rate was over-predicted compared to that reported in the original code-comparison study.

  2. A new Eulerian-Lagrangian finite element simulator for solute transport in discrete fracture-matrix systems

    SciTech Connect

    Birkholzer, J.; Karasaki, K.

    1996-07-01

    Fracture network simulators have extensively been used in the past for obtaining a better understanding of flow and transport processes in fractured rock. However, most of these models do not account for fluid or solute exchange between the fractures and the porous matrix, although diffusion into the matrix pores can have a major impact on the spreading of contaminants. In the present paper a new finite element code TRIPOLY is introduced which combines a powerful fracture network simulator with an efficient method to account for the diffusive interaction between the fractures and the adjacent matrix blocks. The fracture network simulator used in TRIPOLY features a mixed Lagrangian-Eulerian solution scheme for the transport in fractures, combined with an adaptive gridding technique to account for sharp concentration fronts. The fracture-matrix interaction is calculated with an efficient method which has been successfully used in the past for dual-porosity models. Discrete fractures and matrix blocks are treated as two different systems, and the interaction is modeled by introducing sink/source terms in both systems. It is assumed that diffusive transport in the matrix can be approximated as a one-dimensional process, perpendicular to the adjacent fracture surfaces. A direct solution scheme is employed to solve the coupled fracture and matrix equations. The newly developed combination of the fracture network simulator and the fracture-matrix interaction module allows for detailed studies of spreading processes in fractured porous rock. The authors present a sample application which demonstrate the codes ability of handling large-scale fracture-matrix systems comprising individual fractures and matrix blocks of arbitrary size and shape.

  3. 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.

  4. Do normal hips dislocate?

    PubMed

    Alshameeri, Zeiad; Rehm, Andreas

    2014-11-01

    There have been a small number of case reports describing late normal-hip dislocations in children who were later diagnosed with developmental dysplasia of the hip. Here, we contest the assumption that normal hips can dislocate. We argue that (as in our case) the ultrasound scans in all published case reports on late dislocated normal hips did not show results that were entirely normal and therefore, so far, there has been no convincing evidence of a dislocation of a normal hip. We also want to highlight the importance of meticulous ultrasound and clinical assessments of high-risk children by an experienced orthopaedic surgeon. PMID:25144883

  5. 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. PMID:24993223

  6. Dislocations With Edge Components in Nanocrystalline bcc Mo

    SciTech Connect

    G. M. Cheng; W. Z. Xu; W. W. Jian; H. Yuan; M. H. Tsai; Y. T. Zhu; Y. F. Zhang; Paul C. Millett

    2013-07-01

    We report high-resolution transmission electron microscopy (HRTEM) observation of a high density of dislocations with edge components (approximately 1016 m-2) in nanocrystalline (NC) body-centered cubic (bcc) Mo prepared by high-pressure torsion. We also observed for the first time of the 1/2 <111> and <001> pure edge dislocations in NC Mo. Crystallographic analysis and image simulations reveal that the best way using HRTEM to study dislocations with edge components in bcc systems is to take images along <110> zone axis, from which it is possible to identify 1/2 <111> pure edge dislocations, and edge components of 1/2 <111> and <001> mixed dislocations. The <001> pure edge dislocations can only be identified from <100> zone axis. The high density of dislocations with edge components is believed to play a major role in the reduction of strain rate sensitivity in NC bcc metals and alloys.

  7. X-ray diffraction from hexagonal dislocation networks

    NASA Astrophysics Data System (ADS)

    Kopp, Viktor S.; Kaganer, Vladimir M.

    2014-10-01

    We built the honeycomb networks of misfit dislocations by combining angular dislocations. Two different models of the disorder in the dislocation network are explored, the random shifts of nodes and random sources of distortion. The displacement fields of disturbed dislocation networks are used to simulate the X-ray diffraction patterns by Monte Carlo method. We find that substantial disorder is needed for random shifts to be experimentally observable as diffuse scattering. The model of random distortion sources produces comparable diffuse scattering with the dislocation network looking closer to the initial perfect structure. The diffraction patterns due to distorted honeycomb dislocation networks are compared with the ones due to triangular networks of straight dislocations. The disorder parameters of the latter networks can be chosen to produce diffraction patterns similar to the former.

  8. Probing the character of ultra-fast dislocations

    DOE PAGESBeta

    Rudd, R. E.; Ruestes, C. J.; Bringa, E. M.; Remington, B. A.; Remington, T. P.; Meyers, M. A.

    2015-11-23

    Plasticity is often controlled by dislocation motion, which was first measured for low pressure, low strain rate conditions decades ago. However, many applications require knowledge of dislocation motion at high stress conditions where the data are sparse, and come from indirect measurements dominated by the effect of dislocation density rather than velocity. Here we make predictions based on atomistic simulations that form the basis for a new approach to measure dislocation velocities directly at extreme conditions using three steps: create prismatic dislocation loops in a near-surface region using nanoindentation, drive the dislocations with a shockwave, and use electron microscopy tomore » determine how far the dislocations moved and thus their velocity at extreme stress and strain rate conditions. We report on atomistic simulations of tantalum that make detailed predictions of dislocation flow, and find that the approach is feasible and can uncover an exciting range of phenomena, such as transonic dislocations and a novel form of loop stretching. Furthermore, the simulated configuration enables a new class of experiments to probe average dislocation velocity at very high applied shear stress.« less

  9. Probing the character of ultra-fast dislocations.

    PubMed

    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

  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. 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.

  12. DOMINO: A fast 3D cartesian discrete ordinates solver for reference PWR simulations and SPN validation

    SciTech Connect

    Courau, T.; Moustafa, S.; Plagne, L.; Poncot, A.

    2013-07-01

    As part of its activity, EDF R and D is developing a new nuclear core simulation code named COCAGNE. This code relies on DIABOLO, a Simplified PN (SPN) method to compute the neutron flux inside the core for eigenvalue calculations. In order to assess the accuracy of SPN calculations, we have developed DOMINO, a new 3D Cartesian SN solver. The parallel implementation of DOMINO is very efficient and allows to complete an eigenvalue calculation involving around 300 x 10{sup 9} degrees of freedom within a few hours on a single shared-memory supercomputing node. This computation corresponds to a 26-group S{sub 8} 3D PWR core model used to assess the SPN accuracy. At the pin level, the maximal error for the SP{sub 5} DIABOLO fission production rate is lower than 0.2% compared to the S{sub 8} DOMINO reference for this 3D PWR core model. (authors)

  13. An evaluation of parallelization strategies for low-frequency electromagnetic induction simulators using staggered grid discretizations

    NASA Astrophysics Data System (ADS)

    Weiss, C. J.; Schultz, A.

    2011-12-01

    The high computational cost of the forward solution for modeling low-frequency electromagnetic induction phenomena is one of the primary impediments against broad-scale adoption by the geoscience community of exploration techniques, such as magnetotellurics and geomagnetic depth sounding, that rely on fast and cheap forward solutions to make tractable the inverse problem. As geophysical observables, electromagnetic fields are direct indicators of Earth's electrical conductivity - a physical property independent of (but in some cases correlative with) seismic wavespeed. Electrical conductivity is known to be a function of Earth's physiochemical state and temperature, and to be especially sensitive to the presence of fluids, melts and volatiles. Hence, electromagnetic methods offer a critical and independent constraint on our understanding of Earth's interior processes. Existing methods for parallelization of time-harmonic electromagnetic simulators, as applied to geophysics, have relied heavily on a combination of strategies: coarse-grained decompositions of the model domain; and/or, a high-order functional decomposition across spectral components, which in turn can be domain-decomposed themselves. Hence, in terms of scaling, both approaches are ultimately limited by the growing communication cost as the granularity of the forward problem increases. In this presentation we examine alternate parallelization strategies based on OpenMP shared-memory parallelization and CUDA-based GPU parallelization. As a test case, we use two different numerical simulation packages, each based on a staggered Cartesian grid: FDM3D (Weiss, 2006) which solves the curl-curl equation directly in terms of the scattered electric field (available under the LGPL at www.openem.org); and APHID, the A-Phi Decomposition based on mixed vector and scalar potentials, in which the curl-curl operator is replaced operationally by the vector Laplacian. We describe progress made in modifying the code to

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

    NASA Astrophysics Data System (ADS)

    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.

  15. 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.

  16. 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.

  17. Transient rolling friction model for discrete element simulations of sphere assemblies

    NASA Astrophysics Data System (ADS)

    Kuhn, Matthew R.

    2014-03-01

    The rolling resistance between a pair of contacting particles can be modeled with two mechanisms. The first mechanism, already widely addressed in the DEM literature, involves a contact moment between the particles. The second mechanism involves a reduction of the tangential contact force, but without a contact moment. This type of rotational resistance, termed creep-friction, is the subject of the paper. Within the creep-friction literature, the term “creep” does not mean a viscous mechanism, but rather connotes a slight slip that accompanies rolling. Two extremes of particle motions bound the range of creep-friction behaviors: a pure tangential translation is modeled as a Cattaneo-Mindlin interaction, whereas prolonged steady-state rolling corresponds to the traditional wheel-rail problem described by Carter, Poritsky, and others. DEM simulations, however, are dominated by the transient creep-friction rolling conditions that lie between these two extremes. A simplified model is proposed for the three-dimensional transient creep-friction rolling of two spheres. The model is an extension of the work of Dahlberg and Alfredsson, who studied the two-dimensional interactions of disks. The proposed model is applied to two different systems: a pair of spheres and a large dense assembly of spheres. Although creep-friction can reduce the tangential contact force that would otherwise be predicted with Cattaneo-Mindlin theory, a significant force reduction occurs only when the rate of rolling is much greater than the rate of translational sliding and only after a sustained period of rolling. When applied to the deviatoric loading of an assembly of spheres, the proposed creep-friction model has minimal effect on macroscopic strength or stiffness. At the micro-scale of individual contacts, creep-friction does have a modest influence on the incremental contact behavior, although the aggregate effect on the assembly's behavior is minimal.

  18. Misfit dislocation nucleation in heteroepitaxy

    NASA Astrophysics Data System (ADS)

    Trushin, Oleg; Ying, See Chen; Granato, Enzo; Ala-Nissila, Tapio

    2001-03-01

    We have studied atomic mechanisms of misfit dislocation nucleation in heteroepitaxy with semiempirical potentials. Many-body mechanisms of stress relaxation are systematically investigated with Lennard-Jones potential in 2D and 3D cases. Energy barriers for dislocation nucleation are estimated using modern methods for saddle point search (Nudged Elastic Band [1], Eigenvector Following [2] and others). Moreover, new simple and effective method for transition paths searching is proposed. Based on the data the critical thickness of film is estimated as a function of film-substrate lattice misfit. Moreover, to make the study more realistic we used EAM [3] potentials in simulations of Pd/Cu and Cu/Pd systems. We show that the dislocations nucleate more easily in compressive than tensile strained films, and in fcc(111) orientation rather than in fcc(100). These findings are in agreement with recent experimental and theoretical works. 1. H. Jonsson, G. Mills and K. W. Jacobsen, in Classical and Quantum Dynamics in Condensed Phase Simulations, ed. by B. J. Berne, G. Ciccotti, and D. F. Coker (World Scientific, Singapore, 1998). 2. L. J. Munro and D. J. Wales, Phys. Rev. B v59, 3969 (1999), and references therein. 3. S. M. Foiles, M. I. Baskes, and M. S. Daw, Phys. Rev. B v33, 7983 (1986).

  19. Dislocation in Spoken French.

    ERIC Educational Resources Information Center

    Calve, Pierre

    1985-01-01

    Discusses dislocation, a construction in which one element, usually a noun, is isolated either at the beginning or at the end of a sentence while being represented in the body of the sentence by a pronoun. Discusses the place of dislocation in linguistic studies and its pedagogical implications. (SED)

  20. Dislocations in yttrium orthovanadate

    NASA Astrophysics Data System (ADS)

    Eakins, D. E.; LeBret, J. B.; Norton, M. G.; Bahr, D. F.

    2004-06-01

    Dislocation structures in single crystals of yttrium orthovanadate have been identified by transmission electron microscopy. Electron diffraction was used to predict possible Burgers vectors for the dislocations. Results suggest vectors of the type {1}/{2}[1 1 1] or {1}/{4}[0 2 1] . Arguments for the likelihood of each possible vector have been presented.

  1. Theoretical investigations of compositional inhomogeneity around threading dislocations in III–nitride semiconductor alloys

    NASA Astrophysics Data System (ADS)

    Sakaguchi, Ryohei; Akiyama, Toru; Nakamura, Kohji; Ito, Tomonori

    2016-05-01

    The compositional inhomogeneity of group III elements around threading dislocations in III–nitride semiconductors are theoretically investigated using empirical interatomic potentials and Monte Carlo simulations. We find that the calculated atomic arrangements around threading dislocations in Al0.3Ga0.7N and In0.2Ga0.8N depend on the lattice strain around dislocation cores. Consequently, compositional inhomogeneity arises around edge dislocation cores to release the strain induced by dislocation cores. In contrast, the compositional inhomogeneity in screw dislocation is negligible owing to relatively small strain induced by dislocation cores compared with edge dislocation. These results indicate that the strain relief around dislocation cores is decisive in determining the atomic arrangements and resultant compositional inhomogeneity around threading dislocations in III–nitride semiconductor alloys.

  2. Energy and entropy of interacting dislocations

    SciTech Connect

    Ladd, A.J.C.; Hoover, W.G.

    1982-11-15

    The energy and entropy of interacting edge dislocations have been calculated by atomistic simulations, with the use of piecewise-linear forces in a two-dimensional triangular lattice. We conclude that the interaction energy between small groups of dislocations is well described by continuum mechanics for separations greater than a few lattice spacings. Our calculations enable us to make a precise determination of the core energy, which is an essential parameter in determining dislocation multiplication rates. We find also that continuum mechanics gives an accurate representation of the interaction of a dislocation pair with a homogeneous elastic stress field. The vibrational contribution to the entropy of such a pair is small, about 0.3k.

  3. 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

  4. The Tsaoling 1941 Landslide, New Insight of Numerical Simulation of Discrete Element Model

    NASA Astrophysics Data System (ADS)

    Tang, C.-L.; Hu, J.-C.; Lin, M.-L.

    2009-04-01

    motion to each particle, a force-displacement law to each contact, and a constant updating of wall positions. The physical properties of the particles in the model can be traced in time dominant (i.e. velocity, displacement, force, and stress). During the simulating, we can get the variation of physical properties, so the inter-block change of displacement, force, and stress could be monitored. After the seismic shaking, the result of the PFC model can be divided into three portions, upper (thick), middle (transitional) and lower (thin). The shear displacements of the three parts on the sliding plane are not agreement. The displacement of the lower part block is large than the upper and middle part of the blocks. The shear displacement of middle part is between upper and lower part. During the shaking of the earthquake, the different parts in the block collide with each other, and the upper part of the block was hit back and stayed in origin position or slid a short distance, but the lower part of the block was hit down by the upper block. The collision pushed down a certain length to the lower part of the block. The shear length just lost the strength of the sliding plane and induced the landslide during the 1941 earthquake. The upper part of the block stayed on the slope but revealed unstable. Eight months later, the upper part of the block slid down was induced by a 700 mm downpour in three days.

  5. 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. PMID:25013857

  6. 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

  7. 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.

  8. Quantum simulation of spin models and the discrete Truncated Wigner Approximation: from Rydberg atoms to trapped ions

    NASA Astrophysics Data System (ADS)

    Pineiro Orioli, Asier; Berges, Juergen; Signoles, Adrien; Schempp, Hanna; Whitlock, Shannon; Weidemueller, Matthias; Safavi-Naini, Arghavan; Wall, Michael; Schachenmayer, Johannes; Rey, Ana Maria

    2016-05-01

    Accurate description of the dynamics of quantum spin models is a theoretically challenging problem with widespread applications ranging from condensed matter to high-energy physics. Furthermore recent experimental progress in AMO experiments allows for the physical realization of these models in a variety of setups, such as Rydberg systems and trapped ion experiments, with an unprecedented degree of control and flexibility. Therefore, it is vital to develop efficient theoretical methods capable of simulating the many-body dynamics of such systems. In this work, we employ and extend the recently developed discrete Truncated Wigner Approximation (dTWA), an approximation based on the phase space description of quantum mechanics, to compute the dynamics of two types of spin models: the long-range XY model, which can be realized with Rydberg atoms, and a coupled spin-boson model, which is relevant to trapped ion experiments. Comparisons to experimental results and to available exact solutions to benchmark the method show that the dTWA is capable of capturing important features of the spin evolution and can also help uncovering some underlying non-equilibrium processes.

  9. Simulation studies on multi-mode heat transfer from an open cavity with a flush-mounted discrete heat source

    NASA Astrophysics Data System (ADS)

    Gururaja Rao, C.; Nagabhushana Rao, V.; Krishna Das, C.

    2008-04-01

    Prominent results of a simulation study on conjugate convection with surface radiation from an open cavity with a traversable flush mounted discrete heat source in the left wall are presented in this paper. The open cavity is considered to be of fixed height but with varying spacing between the legs. The position of the heat source is varied along the left leg of the cavity. The governing equations for temperature distribution along the cavity are obtained by making energy balance between heat generated, conducted, convected and radiated. Radiation terms are tackled using radiosity-irradiation formulation, while the view factors, therein, are evaluated using the crossed-string method of Hottel. The resulting non-linear partial differential equations are converted into algebraic form using finite difference formulation and are subsequently solved by Gauss Seidel iterative technique. An optimum grid system comprising 111 grids along the legs of the cavity, with 30 grids in the heat source and 31 grids across the cavity has been used. The effects of various parameters, such as surface emissivity, convection heat transfer coefficient, aspect ratio and thermal conductivity on the important results, including local temperature distribution along the cavity, peak temperature in the left and right legs of the cavity and relative contributions of convection and radiation to heat dissipation in the cavity, are studied in great detail.

  10. Monte Carlo and discrete-ordinate simulations of spectral radiances in a coupled air-tissue system.

    PubMed

    Hestenes, Kjersti; Nielsen, Kristian P; Zhao, Lu; Stamnes, Jakob J; Stamnes, Knut

    2007-04-20

    We perform a detailed comparison study of Monte Carlo (MC) simulations and discrete-ordinate radiative-transfer (DISORT) calculations of spectral radiances in a 1D coupled air-tissue (CAT) system consisting of horizontal plane-parallel layers. The MC and DISORT models have the same physical basis, including coupling between the air and the tissue, and we use the same air and tissue input parameters for both codes. We find excellent agreement between radiances obtained with the two codes, both above and in the tissue. Our tests cover typical optical properties of skin tissue at the 280, 540, and 650 nm wavelengths. The normalized volume scattering function for internal structures in the skin is represented by the one-parameter Henyey-Greenstein function for large particles and the Rayleigh scattering function for small particles. The CAT-DISORT code is found to be approximately 1000 times faster than the CAT-MC code. We also show that the spectral radiance field is strongly dependent on the inherent optical properties of the skin tissue. PMID:17415404

  11. Influence of interfacial dislocations on hysteresis loops of ferroelectric films

    NASA Astrophysics Data System (ADS)

    Li, Y. L.; Hu, S. Y.; Choudhury, S.; Baskes, M. I.; Saxena, A.; Lookman, T.; Jia, Q. X.; Schlom, D. G.; Chen, L. Q.

    2008-11-01

    We investigated the influence of dislocations, located at the interface of a ferroelectric film and its underlying substrate, on the ferroelectric hysteresis loop including the remanent polarization and coercive field using phase-field simulations. We considered epitaxial ferroelectric BaTiO3 films and found that the hysteresis loop is strongly dependent on the type and density of interfacial dislocations. The dislocations that stabilize multiple ferroelectric variants and domains reduce the coercive field, and consequently, the corresponding remanent polarization also decreases.

  12. New mechanism for dislocation blocking in strained layer epitaxial growth

    SciTech Connect

    Stach, E.A.; Schwarz, K.W.; Hull, R.; Ross, F.M.; Tromp, R.M.

    1999-09-14

    Dislocation interactions play a critical role in plasticity and heteroepitaxial strain relaxation. We use real time transmission electron microscopy observations of the interaction between threading and misfit dislocations in SiGe heterostructures to investigate interactions quantitatively. In addition to the expected long range blocking of threading segments, we observe a new short range mechanism which is significantly more effective. Simulations show that this reactive blocking occurs when two dislocations with the same Burgers vector reconnect.

  13. New mechanism for dislocation blocking in strained layer epitaxial growth

    PubMed

    Stach; Schwarz; Hull; Ross; Tromp

    2000-01-31

    Dislocation interactions play a critical role in plasticity and heteroepitaxial strain relaxation. We use real time transmission electron microscopy observations of the interaction between threading and misfit dislocations in SiGe heterostructures to investigate interactions quantitatively. In addition to the expected long-range blocking of threading segments, we observe a new short-range mechanism which is significantly more effective. Simulations show that this reactive blocking occurs when two dislocations with the same Burgers vector reconnect. PMID:11017412

  14. Kinetic Monte Carlo and density functional study of hydrogen enhanced dislocation glide in silicon

    NASA Astrophysics Data System (ADS)

    Scarle, S.; Ewels, C. P.

    2006-05-01

    We investigate Hydrogen Enhanced Dislocation Glide [HEDG], using n-fold way Kinetic Monte Carlo simulations of the interaction between hydrogen and 90° partial dislocations in silicon, and a range of new density functional calculations. We examine two different hydrogen arrival species, as well as hydrogen recombination at the dislocation. The Monte Carlo simulations use a line-wise description of the dislocation line parameterized using density functional calculations of migration and formation energies of various dislocation line defects and their complexes with hydrogen. From this we suggest that the rate of H2 expulsion from the dislocation core increases as we approach HEDG, but that if the concentration of the hydrogen species goes beyond that required for HEDG it then slows dislocation motion by choking the line with defects comprised of two hydrogen atoms in a reconstruction bond. A `dislocation engine' model is proposed whereby hydrogen enters the dislocation line, catalyses motion, and is expelled along the core as H2.

  15. 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

  16. 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.

  17. Bilateral posterior sternoclavicular dislocation.

    PubMed

    Baumann, Matthias; Vogel, Tobias; Weise, Kuno; Muratore, Tim; Trobisch, Per

    2010-07-01

    Posterior sternoclavicular dislocations are a rare injury, representing <5% of all sternoclavicular dislocations and 1 in 1600 shoulder girdle injuries. Proper imaging with computed tomography and prompt diagnosis are essential steps in preventing potentially lethal complications observed in approximately 3% of all posterior sternoclavicular dislocations. Surgical treatment is necessary if closed reduction fails. With the medial clavicular epiphysis being the last to close (between ages 22 and 25), children and adolescents typically present with epiphyseal fractures rather than joint dislocations. If closed reduction fails, open reduction and internal fixation (ORIF) should be considered in fractures, whereas complex reconstructions with tendon graft procedures have been recommended for joint dislocations. This article presents a case of a traumatic bilateral posterior sternoclavicular dislocation due to an epiphyseal fracture in a 15-year-old boy. To our knowledge, this is the first reported case of a bilateral posterior sternoclavicular dislocation. Attempted closed reduction failed with redislocation after 2 days. The patient subsequently required ORIF. This article describes our technique with anterior retraction of the medial clavicle, closure of the posterior periosteum, and ORIF using nonabsorbable sutures. Postoperative shoulder mobilization was started on day 1. At final follow-up, the patient was completely asymptomatic. PMID:20608625

  18. Numerical simulation of acoustic emission in brittle rocks by two-dimensional finite-discrete element analysis

    NASA Astrophysics Data System (ADS)

    Lisjak, A.; Liu, Q.; Zhao, Q.; Mahabadi, O. K.; Grasselli, G.

    2013-10-01

    Stress waves, known as acoustic emissions (AEs), are released by localized inelastic deformation events during the progressive failure of brittle rocks. Although several numerical models have been developed to simulate the deformation and damage processes of rocks, such as non-linear stress-strain behaviour and localization of failure, only a limited number have been capable of providing quantitative information regarding the associated seismicity. Moreover, the majority of these studies have adopted a pseudo-static approach based on elastic strain energy dissipation that completely disregards elastodynamic effects. This paper describes a new AE modelling technique based on the combined finite-discrete element method (FEM/DEM), a numerical tool that simulates material failure by explicitly considering fracture nucleation and propagation in the modelling domain. Given the explicit time integration scheme of the solver, stress wave propagation and the effect of radiated seismic energy can be directly captured. Quasi-dynamic seismic information is extracted from a FEM/DEM model with a newly developed algorithm based on the monitoring of internal variables (e.g. relative displacements and kinetic energy) in proximity to propagating cracks. The AE of a wing crack propagation model based on this algorithm are cross-analysed by traveltime inversion and energy estimation from seismic recordings. Results indicate a good correlation of AE initiation times and locations, and scaling of energies, independently calculated with the two methods. Finally, the modelling technique is validated by simulating a laboratory compression test on a granite sample. The micromechanical parameters of the heterogeneous model are first calibrated to reproduce the macroscopic stress-strain response measured during standard laboratory tests. Subsequently, AE frequency-magnitude statistics, spatial clustering of source locations and the evolution of AE rate are investigated. The distribution of

  19. An unconditionally stable time-domain discretization on cartesian meshes for the simulation of nonuniform magnetized cold plasma

    NASA Astrophysics Data System (ADS)

    Tierens, Wouter; De Zutter, Daniël

    2012-06-01

    In this paper an unconditionally stable, spatially and temporally implicit time-domain discretization for nonuniform magnetized cold plasma is developed. The discrete dispersion relation is free of spurious solutions and approximates the continuous dispersion relation for well-resolved wavelengths and frequencies (kΔ ≪ π, ωΔt ≪ π). For a specific choice of parameters, the discrete dispersion relation approximates the continuous dispersion relation for all wavelengths and frequencies up to the Nyquist limit. A few examples, amongst them one involving mode conversion, illustrate the new method.

  20. Asymptotic expansion homogenization of discrete fine-scale models with rotational degrees of freedom for the simulation of quasi-brittle materials

    NASA Astrophysics Data System (ADS)

    Rezakhani, Roozbeh; Cusatis, Gianluca

    2016-03-01

    Discrete fine-scale models, in the form of either particle or lattice models, have been formulated successfully to simulate the behavior of quasi-brittle materials whose mechanical behavior is inherently connected to fracture processes occurring in the internal heterogeneous structure. These models tend to be intensive from the computational point of view as they adopt an "a priori" discretization anchored to the major material heterogeneities (e.g. grains in particulate materials and aggregate pieces in cementitious composites) and this hampers their use in the numerical simulations of large systems. In this work, this problem is addressed by formulating a general multiple scale computational framework based on classical asymptotic analysis and that (1) is applicable to any discrete model with rotational degrees of freedom; and (2) gives rise to an equivalent Cosserat continuum. The developed theory is applied to the upscaling of the Lattice Discrete Particle Model (LDPM), a recently formulated discrete model for concrete and other quasi-brittle materials, and the properties of the homogenized model are analyzed thoroughly in both the elastic and the inelastic regime. The analysis shows that the homogenized micropolar elastic properties are size-dependent, and they are functions of the RVE size and the size of the material heterogeneity. Furthermore, the analysis of the homogenized inelastic behavior highlights issues associated with the homogenization of fine-scale models featuring strain-softening and the related damage localization. Finally, nonlinear simulations of the RVE behavior subject to curvature components causing bending and torsional effects demonstrate, contrarily to typical Cosserat formulations, a significant coupling between the homogenized stress-strain and couple-curvature constitutive equations.

  1. 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.

  2. 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

  3. Comparison of Simulated Flow in a Discrete Fracture Laboratory Sample Based on Measured Average and Spatially Varying Permeability

    NASA Astrophysics Data System (ADS)

    Seok, E.; Gale, J.

    2012-12-01

    Fractured crystalline rocks, that have low matrix permeability, are characterized by strong spatial variability in permeability and porosity. However, most 3-D flow and transport models are constructed by developing a model mesh at the surface and then projecting this mesh as a series of layers to the assigned bottom of the model. The input parameters, especially permeability, are often assigned to individual layers as average properties within specific zones. These average properties vary from layer to layer based on the mapped hydrogeological variations but rarely embed the underlying spatial variability of the key parameters of permeability and porosity. To compare the impact on simulated flow in a discrete fracture of assigning average versus spatially varying permeability values, a one cubic metre of granitic rock with a single natural fracture was instrumented, loaded in a structural loading frame and a series of flow tests were completed at different normal loads. Water injection tests were completed in seventeen boreholes, both individually and in groups, that were drilled into this fracture plane providing a series of local permeability measurements and hydraulic heads distributed over the fracture plane as a function of normal stress. The fracture apertures were measured where the fracture intersected the four side of the granitic rock sample. The 3-D finite element model that gave a good match between the measured and computed flowrates used input parameters that were generated using the individual borehole measurements as constraints, such that the small scale variability, provided by the apertures measured around the outside of the block, was superimposed on the large scale variability. This laboratory and numerical model study demonstrated that flow models will provide a more representative measure of flow, and hence transport, if the input parameters properly reflect the small and large scale spatial variability in the key flow properties.

  4. Glassy dislocation dynamics in 2D colloidal dimer crystals.

    PubMed

    Gerbode, Sharon J; Agarwal, Umang; Ong, Desmond C; Liddell, Chekesha M; Escobedo, Fernando; Cohen, Itai

    2010-08-13

    Although glassy relaxation is typically associated with disorder, here we report on a new type of glassy dynamics relating to dislocations within 2D crystals of colloidal dimers. Previous studies have demonstrated that dislocation motion in dimer crystals is restricted by certain particle orientations. Here, we drag an optically trapped particle through such dimer crystals, creating dislocations. We find a two-stage relaxation response where initially dislocations glide until encountering particles that cage their motion. Subsequent relaxation occurs logarithmically slowly through a second process where dislocations hop between caged configurations. Finally, in simulations of sheared dimer crystals, the dislocation mean squared displacement displays a caging plateau typical of glassy dynamics. Together, these results reveal a novel glassy system within a colloidal crystal. PMID:20868079

  5. 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%.

  6. Acute traumatic patellar dislocation.

    PubMed

    Duthon, V B

    2015-02-01

    Inaugural traumatic patellar dislocation is most often due to trauma sustained during physical or sports activity. Two-thirds of acute patellar dislocations occur in young active patients (less than 20 years old). Non-contact knee sprain in flexion and valgus is the leading mechanism in patellar dislocation, accounting for as many as 93% of all cases. The strong displacement of the patella tears the medial stabilizing structures, and notably the medial patellofemoral ligament (MPFL), which is almost always injured in acute patellar dislocation, most frequently at its femoral attachment. Lateral patellar glide can be assessed with the knee in extension or 20° flexion. Displacement by more than 50% of the patellar width is considered abnormal and may induce apprehension. Plain X-ray and CT are mandatory to diagnose bony risk factors for patellar dislocation, such as trochlear dysplasia or increased tibial tubercle-trochlear groove distance (TT-TG), and plan correction. MRI gives information on cartilage and capsulo-ligamentous status for treatment planning: free bodies or osteochondral fracture have to be treated surgically. If patellar dislocation occurs in an anatomically normal knee and osteochondral fracture is ruled out on MRI, non-operative treatment is usually recommended. PMID:25592052

  7. 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

  8. 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

  9. Discretizations of axisymmetric systems

    NASA Astrophysics Data System (ADS)

    Frauendiener, Jörg

    2002-11-01

    In this paper we discuss stability properties of various discretizations for axisymmetric systems including the so-called cartoon method which was proposed by Alcubierre et al. for the simulation of such systems on Cartesian grids. We show that within the context of the method of lines such discretizations tend to be unstable unless one takes care in the way individual singular terms are treated. Examples are given for the linear axisymmetric wave equation in flat space.

  10. Tensile response of passivated films with climb-assisted dislocation glide

    NASA Astrophysics Data System (ADS)

    Ayas, C.; Deshpande, V. S.; Geers, M. G. D.

    2012-09-01

    The tensile response of single crystal films passivated on two sides is analysed using climb enabled discrete dislocation plasticity. Plastic deformation is modelled through the motion of edge dislocations in an elastic solid with a lattice resistance to dislocation motion, dislocation nucleation, dislocation interaction with obstacles and dislocation annihilation incorporated through a set of constitutive rules. The dislocation motion in the films is by glide-only or by climb-assisted glide whereas in the surface passivation layers dislocation motion occurs by glide-only and penalized by a friction stress. For realistic values of the friction stress, the size dependence of the flow strength of the oxidised films was mainly a geometrical effect resulting from the fact that the ratio of the oxide layer thickness to film thickness increases with decreasing film thickness. However, if the passivation layer was modelled as impenetrable, i.e. an infinite friction stress, the plastic hardening rate of the films increases with decreasing film thickness even for geometrically self-similar specimens. This size dependence is an intrinsic material size effect that occurs because the dislocation pile-up lengths become on the order of the film thickness. Counter-intuitively, the films have a higher flow strength when dislocation motion is driven by climb-assisted glide compared to the case when dislocation motion is glide-only. This occurs because dislocation climb breaks up the dislocation pile-ups that aid dislocations to penetrate the passivation layers. The results also show that the Bauschinger effect in passivated thin films is stronger when dislocation motion is climb-assisted compared to films wherein dislocation motion is by glide-only.

  11. Dislocation-free zone model of fracture: The effect of transgranular microcrack nucleated from a grain-boundary ledge

    NASA Astrophysics Data System (ADS)

    Shiue, Sham-Tsong

    1994-08-01

    The effects of transgranular microcrack nucleated form a grain-boundary ledge on a dislocation-free zone model of fracture are investigated by a continuous dislocation modeling method. The dislocation distribution functions to simulate the crack and plastic zone, the number of dislocations in the crack and plastic zone, the stress field, and stress intensity factor at the crack tip are obtained. If the Burgers vector of dislocations composing the grain-boundary ledge has the same sign as that of the plastic zone dislocations, all the dislocation distributions that simulate the crack and plastic zone, the number of dislocations in the crack and plastic zone, the stress field in the dislocation-free zone, the tress intensity factor at the crack tip, the dislocation-free zone size, and the plastic zone size increase with an increasing number of grain-boundary ledge dislocation, but the applied stress sigma to accumulate the plastic zone dislocations decreases with an increasing number of grain-boundary ledge dislocations. The effects of transgranular microcrack nucleated from a grain-boundary ledge on a fracture without a dislocation-free zone are also considered. When there is no dislocation-free zone in front of the crack tip, the stress intensity factor is zero, regardless of whether the grain- boundary ledge dislocation exist.

  12. Collective behaviour of dislocations in a finite medium

    NASA Astrophysics Data System (ADS)

    Kooiman, M.; Hütter, M.; Geers, M. G. D.

    2014-04-01

    We derive the grand-canonical partition function of straight and parallel dislocation lines without making a priori assumptions on the temperature regime. Such a systematic derivation for dislocations has, to the best of our knowledge, not been carried out before, and several conflicting assumptions on the free energy of dislocations have been made in the literature. Dislocations have gained interest as they are the carriers of plastic deformation in crystalline materials and solid polymers, and they constitute a prototype system for two-dimensional Coulomb particles. Our microscopic starting level is the description of dislocations as used in the discrete dislocation dynamics (DDD) framework. The macroscopic level of interest is characterized by the temperature, the boundary deformation and the dislocation density profile. By integrating over state space, we obtain a field theoretic partition function, which is a functional integral of the Boltzmann weight over an auxiliary field. The Hamiltonian consists of a term quadratic in the field and an exponential of this field. The partition function is strongly non-local, and reduces in special cases to the sine-Gordon model. Moreover, we determine implicit expressions for the response functions and the dominant scaling regime for metals, namely the low-temperature regime.

  13. 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

  14. A triangulation-based method to identify dislocations in atomistic models

    NASA Astrophysics Data System (ADS)

    Stukowski, Alexander

    2014-10-01

    A simple, efficient, and fully automated computer algorithm is described that identifies dislocations in atomistic crystal models and determines their Burgers vectors. To achieve this, the algorithm maps the edges of a Delaunay tessellation to corresponding vectors in an ideal crystal. Dislocations are identified by detecting incompatibilities in this discrete elastic mapping using triangular Burgers circuits. While the presented method is limited to single crystals, it stands out due to its simplicity, straightforward implementation, and computational efficiency. It can provide a bridge from atomistic descriptions of crystals to mesoscale models based on discrete dislocation lines.

  15. 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.

  16. Formation and structure of misfit dislocations

    NASA Astrophysics Data System (ADS)

    Nandedkar, A. S.; Srinivasan, G. R.; Murthy, C. S.

    1991-03-01

    We report here theoretical observations of the evolution of core structure of well-defined misfit dislocations arising from the spontaneous decomposition of highly strained coherent interfaces in a fcc bicrystal. We use a finely stepped energy-minimization technique and Lennard-Jones pair potential, which allowed Burgers-circuit construction and core-structure analysis. Simulations were made for (111) and (001) interfaces, which produced 60° and edge dislocations, respectively. The atomic configurations produced were consistent with those expected from the elasticity theory.

  17. Efficient modal-expansion discrete-dipole approximation: Application to the simulation of optical extinction and electron energy-loss spectroscopies

    NASA Astrophysics Data System (ADS)

    Guillaume, Stéphane-Olivier; de Abajo, F. Javier García; Henrard, Luc

    2013-12-01

    An efficient procedure is introduced for the calculation of the optical response of individual and coupled metallic nanoparticles in the framework of the discrete-dipole approximation (DDA). We introduce a modal expansion in the basis set of discrete dipoles and show that a few suitably selected modes are sufficient to compute optical spectra with reasonable accuracy, thus reducing the required numerical effort relative to other DDA approaches. Our method offers a natural framework for the study of localized plasmon modes, including plasmon hybridization. As a proof of concept, we investigate optical extinction and electron energy-loss spectra of monomers, dimers, and quadrumers formed by flat silver squares. This method should find application to the previously prohibited simulation of complex particle arrays.

  18. 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. PMID:25821650

  19. Accurate multiscale finite element method for numerical simulation of two-phase flow in fractured media using discrete-fracture model

    NASA Astrophysics Data System (ADS)

    Zhang, Na; Yao, Jun; Huang, Zhaoqin; Wang, Yueying

    2013-06-01

    Numerical simulation in naturally fractured media is challenging because of the coexistence of porous media and fractures on multiple scales that need to be coupled. We present a new approach to reservoir simulation that gives accurate resolution of both large-scale and fine-scale flow patterns. Multiscale methods are suitable for this type of modeling, because it enables capturing the large scale behavior of the solution without solving all the small features. Dual-porosity models in view of their strength and simplicity can be mainly used for sugar-cube representation of fractured media. In such a representation, the transfer function between the fracture and the matrix block can be readily calculated for water-wet media. For a mixed-wet system, the evaluation of the transfer function becomes complicated due to the effect of gravity. In this work, we use a multiscale finite element method (MsFEM) for two-phase flow in fractured media using the discrete-fracture model. By combining MsFEM with the discrete-fracture model, we aim towards a numerical scheme that facilitates fractured reservoir simulation without upscaling. MsFEM uses a standard Darcy model to approximate the pressure and saturation on a coarse grid, whereas fine scale effects are captured through basis functions constructed by solving local flow problems using the discrete-fracture model. The accuracy and the robustness of MsFEM are shown through several examples. In the first example, we consider several small fractures in a matrix and then compare the results solved by the finite element method. Then, we use the MsFEM in more complex models. The results indicate that the MsFEM is a promising path toward direct simulation of highly resolution geomodels.

  20. Dislocation of the hip (image)

    MedlinePlus

    A dislocation is an injury in which a bone is displaced from its proper position. Unless there are accompanying fractures or tissue damage, a simple dislocation may be manipulated back into place. Recovery may ...

  1. Plastic dislocation motion via nonequilibrium molecular and continuum dynamics

    SciTech Connect

    Hoover, W.G.; Ladd, A.J.C.; Hoover, N.E.

    1980-09-29

    The classical two-dimensional close-packed triangular lattice, with nearest-neighbor spring forces, is a convenient standard material for the investigation of dislocation motion and plastic flow. Two kinds of calculations, based on this standard material, are described here: (1) Molecular Dynamics simulations, incorporating adiabatic strains described with the help of Doll's Tensor, and (2) Continuum Dynamics simulations, incorporating periodic boundaries and dislocation interaction through stress-field superposition.

  2. 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.

  3. Congenital hip dislocation (image)

    MedlinePlus

    ... by a blow, fall, or other trauma, a dislocation can also occur from birth. The cause is unknown but genetic factors may play a role. Problems resulting from very mild developmental dysplasia of the hip may not become apparent until the person is ...

  4. 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…

  5. Second yield via dislocation-induced premelting in copper

    NASA Astrophysics Data System (ADS)

    Wang, L.; Cai, Y.; He, A. M.; Luo, S. N.

    2016-05-01

    Premelting or virtual melting was proposed previously as an important deformation mechanism for high strain-rate loading. However, two questions remain outstanding: how premelting occurs exactly, and whether it plays a role in plastic deformation independent of, parasitic on, or synergetic with, dislocation motion. By virtue of double-shock compression, our large-scale molecular dynamics simulations reveal two yields in single-crystal copper, with the first yield achieved via dislocation motion, and the second, via dislocation-induced premelting as well. The clean capture of melting during dislocation motion suggests that premelting occurs on slip planes and at their intersections, facilitating gliding and leading to yield together with dislocation motion.

  6. Dislocation core structures in (0001) InGaN

    NASA Astrophysics Data System (ADS)

    Rhode, S. L.; Horton, M. K.; Sahonta, S.-L.; Kappers, M. J.; Haigh, S. J.; Pennycook, T. J.; McAleese, C.; Humphreys, C. J.; Dusane, R. O.; Moram, M. A.

    2016-03-01

    Threading dislocation core structures in c-plane GaN and InxGa1-xN (0.057 ≤ x ≤ 0.20) films were investigated by aberration-corrected scanning transmission electron microscopy. a-type dislocations are unaffected by alloying with indium and have a 5/7-atom ring core structure in both GaN and InxGa1-xN. In contrast, the dissociation lengths of (a + c)-type dislocations are reduced, and new 7/4/9-atom ring and 7/4/8/5-atom ring core structures were observed for the dissociated (a + c)-type dislocations in InxGa1-xN, which is associated with the segregation of indium near (a + c)-type and c-type dislocation cores in InxGa1-xN, consistent with predictions from atomistic Monte Carlo simulations.

  7. 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.

  8. A GPU accelerated, discrete time random walk model for simulating reactive transport in porous media using colocation probability function based reaction methods

    NASA Astrophysics Data System (ADS)

    Barnard, J. M.; Augarde, C. E.

    2012-12-01

    The simulation of reactions in flow through unsaturated porous media is a more complicated process when using particle tracking based models than in continuum based models. In the fomer particles are reacted on an individual particle-to-particle basis using either deterministic or probabilistic methods. This means that particle tracking methods, especially when simulations of reactions are included, are computationally intensive as the reaction simulations require tens of thousands of nearest neighbour searches per time step. Despite this, particle tracking methods merit further study due to their ability to eliminate numerical dispersion, to simulate anomalous transport and incomplete mixing of reactive solutes. A new model has been developed using discrete time random walk particle tracking methods to simulate reactive mass transport in porous media which includes a variation of colocation probability function based methods of reaction simulation from those presented by Benson & Meerschaert (2008). Model development has also included code acceleration via graphics processing units (GPUs). The nature of particle tracking methods means that they are well suited to parallelization using GPUs. The architecture of GPUs is single instruction - multiple data (SIMD). This means that only one operation can be performed at any one time but can be performed on multiple data simultaneously. This allows for significant speed gains where long loops of independent operations are performed. Computationally expensive code elements, such the nearest neighbour searches required by the reaction simulation, are therefore prime targets for GPU acceleration.

  9. Dislocation Interactions with Voids and Helium Bubbles in FCC Metals

    SciTech Connect

    Robertson, I; Robach, J; Wirth, B; Young, J

    2003-11-18

    The formation of a high number density of helium bubbles in FCC metals irradiated within the fusion energy environment is well established. Yet, the role of helium bubbles in radiation hardening and mechanical property degradation of these steels remains an outstanding issue. In this paper, we present the results of a combined molecular dynamics simulation and in-situ straining transmission electron microscopy study, which investigates the interaction mechanisms between glissile dislocations and nanometer-sized helium bubbles. The molecular dynamics simulations, which directly account for dislocation core effects through semi-empirical interatomic potentials, provide fundamental insight into the effect of helium bubble size and internal gas pressure on the dislocation/bubble interaction and bypass mechanisms. The combination of simulation and in-situ straining experiments provides a powerful approach to determine the atomic to microscopic mechanisms of dislocation-helium bubble interactions, which govern the mechanical response of metals irradiated within the fusion environment.

  10. Discrete resonances

    NASA Astrophysics Data System (ADS)

    Vivaldi, Franco

    2015-12-01

    The concept of resonance has been instrumental to the study of Hamiltonian systems with divided phase space. One can also define such systems over discrete spaces, which have a finite or countable number of points, but in this new setting the notion of resonance must be re-considered from scratch. I review some recent developments in the area of arithmetic dynamics which outline some salient features of linear and nonlinear stable (elliptic) orbits over a discrete space, and also underline the difficulties that emerge in their analysis.

  11. Discrete resonances

    NASA Astrophysics Data System (ADS)

    Vivaldi, Franco

    The concept of resonance has been instrumental to the study of Hamiltonian systems with divided phase space. One can also define such systems over discrete spaces, which have a finite or countable number of points, but in this new setting the notion of resonance must be re-considered from scratch. I review some recent developments in the area of arithmetic dynamics which outline some salient features of linear and nonlinear stable (elliptic) orbits over a discrete space, and also underline the difficulties that emerge in their analysis.

  12. Energetics and Noise in dislocation patterning.

    SciTech Connect

    Thomson, R. M.; Koslowski, M.; LeSar, R. ,

    2004-01-01

    The competition between energy and noise in the patterning transition in deformation is explored by employing a 2D model of parallel straight edge dislocations. We define a generalized force for ordering and show that at mechanical equilibrium, the ordering force is equal to the average back stress noise on the slip plane. We consider a system subjected to a total external strain that is a uniform linear function of time. When the external stress reaches a critical value that depends on the instantaneous state of strain and dislocation content, a discrete strain event occurs (what we have called elsewhere a percolation event) with the formation of one or perhaps a few micro slip steps on the surface. Within these micro slip bands, the dislocation content increases in a time short compared to the time between strain events. After the stress drop associated with the stain event, the strain stops. During the time between events, the configuration relaxes to a new equilibrium configuration, which may include thermally generated recovery. As the stress again builds owing to the continuously increasing total strain, it reaches a new critical stress determined by the newly achieved dislocation configuration. Our modeling addresses the changes during the relaxation of the system in the time between events. In our model, the initial state is a random configuration i.e., it does not contain any memory of the previous state of the deforming system. This is an extreme assumption, because in a real system, the order will evolve from one event to the next. Nevertheless, if the real system does order, we expect this to be captured in the model - we will simply be careful not to predict the quantitative order in the evolving system from our modeling.

  13. A discrete particle approach to simulate the combined effect of blast and sand impact loading of steel plates

    NASA Astrophysics Data System (ADS)

    Børvik, T.; Olovsson, L.; Hanssen, A. G.; Dharmasena, K. P.; Hansson, H.; Wadley, H. N. G.

    2011-05-01

    The structural response of a stainless steel plate subjected to the combined blast and sand impact loading from a buried charge has been investigated using a fully coupled approach in which a discrete particle method is used to determine the load due to the high explosive detonation products, the air shock and the sand, and a finite element method predicts the plate deflection. The discrete particle method is based on rigid, spherical particles that transfer forces between each other during collisions. This method, which is based on a Lagrangian formulation, has several advantages over coupled Lagrangian-Eulerian approaches as both advection errors and severe contact problems are avoided. The method has been validated against experimental tests where spherical 150 g C-4 charges were detonated at various stand-off distances from square, edge-clamped 3.4 mm thick AL-6XN stainless steel plates. The experiments were carried out for a bare charge, a charge enclosed in dry sand and a charge enclosed in fully saturated wet sand. The particle-based method is able to describe the physical interactions between the explosive reaction products and soil particles leading to a realistic prediction of the sand ejecta speed and momentum. Good quantitative agreement between the experimental and predicted deformation response of the plates is also obtained.

  14. 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

  15. Elastodynamic image forces on dislocations

    PubMed Central

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

    2015-01-01

    The elastodynamic image forces on edge and screw dislocations in the presence of a planar-free surface are derived. The explicit form of the elastodynamic fields of an injected, quiescent screw dislocation are also derived. The resulting image forces are affected by retardation effects: the dislocations experience no image force for a period of time defined by the arrival and reflection at the free surface of the dislocation fields. For the case of injected, stationary dislocations, it is shown that the elastodynamic image force tends asymptotically to the elastotatic prediction. For the case of injected, moving dislocations, it is shown that the elastodynamic image force on both the edge and the screw dislocations is magnified by inertial effects, and becomes increasingly divergent with time; this additional effect, missing in the elastostatic description, is shown to be substantial even for slow moving dislocations. Finally, it is shown that the elastodynamic image force of an edge dislocation moving towards the surface at the Rayleigh wave speed becomes repulsive, rather than attractive; this is suggestive of instabilities at the core of the dislocation, and likely resonances with the free surface. PMID:26528080

  16. Thermodynamically consistent continuum dislocation dynamics

    NASA Astrophysics Data System (ADS)

    Hochrainer, Thomas

    2016-03-01

    Dislocation based modeling of plasticity is one of the central challenges at the crossover of materials science and continuum mechanics. Developing a continuum theory of dislocations requires the solution of two long standing problems: (i) to represent dislocation kinematics in terms of a reasonable number of variables and (ii) to derive averaged descriptions of the dislocation dynamics (i.e. material laws) in terms of these variables. The kinematic problem (i) was recently solved through the introduction of continuum dislocation dynamics (CDD), which provides kinematically consistent evolution equations of dislocation alignment tensors, presuming a given average dislocation velocity (Hochrainer, T., 2015, Multipole expansion of continuum dislocations dynamics in terms of alignment tensors. Philos. Mag. 95 (12), 1321-1367). In the current paper we demonstrate how a free energy formulation may be used to solve the dynamic closure problem (ii) in CDD. We do so exemplarily for the lowest order CDD variant for curved dislocations in a single slip situation. In this case, a thermodynamically consistent average dislocation velocity is found to comprise five mesoscopic shear stress contributions. For a postulated free energy expression we identify among these stress contributions a back-stress term and a line-tension term, both of which have already been postulated for CDD. A new stress contribution occurs which is missing in earlier CDD models including the statistical continuum theory of straight parallel edge dislocations (Groma, I., Csikor, F.F., Zaiser, M., 2003. Spatial correlations and higher-order gradient terms in a continuum description of dislocation dynamics. Acta Mater. 51, 1271-1281). Furthermore, two entirely new stress contributions arise from the curvature of dislocations.

  17. Strain fields and line energies of dislocations in uranium dioxide

    NASA Astrophysics Data System (ADS)

    Parfitt, David C.; Bishop, Clare L.; Wenman, Mark R.; Grimes, Robin W.

    2010-05-01

    Computer simulations are used to investigate the stability of typical dislocations in uranium dioxide. We explain in detail the methods used to produce the dislocation configurations and calculate the line energy and Peierls barrier for pure edge and screw dislocations with the shortest Burgers vector {1\\over 2} \\langle 110 \\rangle . The easiest slip system is found to be the {100}lang110rang system for stoichiometric UO2, in agreement with experimental observations. We also examine the different strain fields associated with these line defects and the close agreement between the strain field predicted by atomic scale models and the application of elastic theory. Molecular dynamics simulations are used to investigate the processes of slip that may occur for the three different edge dislocation geometries and nudged elastic band calculations are used to establish a value for the Peierls barrier, showing the possible utility of the method in investigating both thermodynamic average behaviour and dynamic processes such as creep and plastic deformation.

  18. Understanding dislocation mechanics at the mesoscale using phase field dislocation dynamics.

    PubMed

    Beyerlein, I J; Hunter, A

    2016-04-28

    In this paper, we discuss the formulation, recent developments and findings obtained from a mesoscale mechanics technique called phase field dislocation dynamics (PFDD). We begin by presenting recent advancements made in modelling face-centred cubic materials, such as integration with atomic-scale simulations to account for partial dislocations. We discuss calculations that help in understanding grain size effects on transitions from full to partial dislocation-mediated slip behaviour and deformation twinning. Finally, we present recent extensions of the PFDD framework to alternative crystal structures, such as body-centred cubic metals, and two-phase materials, including free surfaces, voids and bi-metallic crystals. With several examples we demonstrate that the PFDD model is a powerful and versatile method that can bridge the length and time scales between atomistic and continuum-scale methods, providing a much needed understanding of deformation mechanisms in the mesoscale regime. PMID:27002063

  19. 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

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

    PubMed

    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

    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

  2. Molecular Dynamic Study of a Single Dislocation in a Two-Dimensional Lennard Jones System

    NASA Astrophysics Data System (ADS)

    Robles, Miguel; Mustonen, Ville; Kaski, Kimmo

    In this work the motion of a single dislocation in a two-dimensional triangular lattice is studied by using classical Molecular Dynamics method with the Lennard Jones inter-atomic potential. The dislocation motion is investigated with an interactive simulation program developed to track automatically the movement of lattice defects. Constant strain and constant strain-rate deformations were applied to the system. From constant strain simulations a curve of shear stress versus dislocation velocity is obtained, showing a nonlinear power law relation. An equation of motion for the dislocation is proposed and found to be applicable when the movement of dislocation follows a quasi-static process. Numerical simulations at different strain rates show an elastic-to-plastic transition that modifies the dynamics of the dislocation motion.

  3. 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.

  4. Bauschinger and size effects in thin-film plasticity due to defect-energy of geometrical necessary dislocations

    NASA Astrophysics Data System (ADS)

    Liu, Zhan-Li; Zhuang, Zhuo; Liu, Xiao-Ming; Zhao, Xue-Chuan; Gao, Yuan

    2011-04-01

    The Bauschinger and size effects in the thin-film plasticity theory arising from the defect-energy of geometrically necessary dislocations (GNDs) are analytically investigated in this paper. Firstly, this defect-energy is deduced based on the elastic interactions of coupling dislocations (or pile-ups) moving on the closed neighboring slip plane. This energy is a quadratic function of the GNDs density, and includes an elastic interaction coefficient and an energetic length scale L. By incorporating it into the workconjugate strain gradient plasticity theory of Gurtin, an energetic stress associated with this defect energy is obtained, which just plays the role of back stress in the kinematic hardening model. Then this back-stress hardening model is used to investigate the Bauschinger and size effects in the tension problem of single crystal Al films with passivation layers. The tension stress in the film shows a reverse dependence on the film thickness h. By comparing it with discrete-dislocation simulation results, the length scale L is determined, which is just several slip plane spacing, and accords well with our physical interpretation for the defectenergy. The Bauschinger effect after unloading is analyzed by combining this back-stress hardening model with a friction model. The effects of film thickness and pre-strain on the reversed plastic strain after unloading are quantified and qualitatively compared with experiment results.

  5. 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.

  6. Design rules for dislocation filters

    SciTech Connect

    Ward, T.; Sánchez, A. M.; Beanland, R.; Tang, M.; Wu, J.; Liu, H.; Dunstan, D. J.

    2014-08-14

    The efficacy of strained layer threading dislocation filter structures in single crystal epitaxial layers is evaluated using numerical modeling for (001) face-centred cubic materials, such as GaAs or Si{sub 1−x}Ge{sub x}, and (0001) hexagonal materials such as GaN. We find that threading dislocation densities decay exponentially as a function of the strain relieved, irrespective of the fraction of threading dislocations that are mobile. Reactions between threading dislocations tend to produce a population that is a balanced mixture of mobile and sessile in (001) cubic materials. In contrast, mobile threading dislocations tend to be lost very rapidly in (0001) GaN, often with little or no reduction in the immobile dislocation density. The capture radius for threading dislocation interactions is estimated to be approximately 40 nm using cross section transmission electron microscopy of dislocation filtering structures in GaAs monolithically grown on Si. We find that the minimum threading dislocation density that can be obtained in any given structure is likely to be limited by kinetic effects to approximately 10{sup 4}–10{sup 5 }cm{sup −2}.

  7. Multiligamentous injuries and knee dislocations.

    PubMed

    Gimber, Lana H; Scalcione, Luke R; Rowan, Andrew; Hardy, Jolene C; Melville, David M; Taljanovic, Mihra S

    2015-11-01

    Complex capsular ligamentous structures contribute to stability of the knee joint. Simultaneous injury of two or more knee ligaments, aside from concurrent tears involving the anterior cruciate and medial collateral ligaments, is considered to be associated with femorotibial knee dislocations. Proximal tibiofibular joint dislocations are not always easily recognized and may be overlooked or missed. Patellofemoral dislocations can be transient with MR imaging sometimes required to reach the diagnosis. In this article, the authors describe the mechanism of injury, ligamentous disruptions, imaging, and treatment options of various types of knee dislocations including injuries of the femorotibial, proximal tibiofibular, and patellofemoral joints. PMID:26002747

  8. Smectic Edge Dislocations under Shear

    NASA Astrophysics Data System (ADS)

    Chen, Peilong; Lu, Chun-Yi David

    2011-09-01

    Layer structures around an edge dislocation in a smectic phase under shear are studied with both phase field and order parameter models. It is shown that, contrast to a crystal solid, the conventional picture of the Peach--Koehler force experienced by dislocations when the sample is under a shear stress cannot be readily applied to the smectic phases. Under a uniform shear flow, we obtain the phase field and order parameter solutions around an edge dislocation. The solutions elucidate properties such as the layer distortion range around the dislocation and scaling of inter-dislocation interaction on dislocation separation. Calculations on energy dissipation indicate the extreme shear-thinning behavior that an edge dislocation induces a shear stress independent of the shear rate. Finally in a bulk sample with dislocation forming loops and networks, we argue that the uniform flow component around the dislocation is important to the energy dissipation and we show that its scaling exponent with the shear rate is very close to results from many previous rheology measurements.

  9. Strain energy analysis of screw dislocations in 4H-SiC by molecular dynamics

    NASA Astrophysics Data System (ADS)

    Kawamura, Takahiro; Mizutani, Mitsutoshi; Suzuki, Yasuyuki; Kangawa, Yoshihiro; Kakimoto, Koichi

    2016-03-01

    We simulated screw dislocations with the Burgers vector parallel to the [0001] direction in 4H-SiC by a classical molecular dynamics method. A stable structure of an extended dislocation generated by the dissociation of a screw dislocation was identified by calculating the strain energy caused by dislocation cores and stacking faults. As a result, we conclude that the most expected structure of the extended dislocation is made of partial dislocations with the Burgers vector b = 1/2c + 1/2c (c is equal to the thickness of one period in the c-axis direction of 4H-SiC) and the stacking fault that is parallel to the a-plane, and that the distance between the dislocation cores is less than about 44 Å.

  10. Atlanto-occipital dislocation

    PubMed Central

    Hall, Graham C; Kinsman, Michael J; Nazar, Ryan G; Hruska, Rob T; Mansfield, Kevin J; Boakye, Maxwell; Rahme, Ralph

    2015-01-01

    Atlanto-occipital dislocation (AOD) is being increasingly recognized as a potentially survivable injury as a result of improved prehospital management of polytrauma patients and increased awareness of this entity, leading to earlier diagnosis and more aggressive treatment. However, despite overall improved outcomes, AOD is still associated with significant morbidity and mortality. The purpose of this paper is to review the biomechanical aspects, clinical features, radiologic criteria, and treatment strategies of AOD. Given that the diagnosis of AOD can be very challenging, a high degree of clinical suspicion is essential to ensure timely recognition and treatment, thus preventing neurological decline or death. PMID:25793163

  11. 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.

  12. Multi-layer Parallel Beta-Sheet Structure of Amyloid Beta peptide (1-40) aggregate observed by discrete molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Peng, Shouyong; Urbanc, Brigita; Ding, Feng; Cruz, Luis; Buldyrev, Sergey; Dokholyan, Nikolay; Stanley, H. E.

    2003-03-01

    New evidence shows that oligomeric forms of Amyloid-Beta are potent neurotoxins that play a major role in neurodegeneration of Alzheimer's disease. Detailed knowledge of the structure and assembly dynamics of Amyloid-Beta is important for the development of new therapeutic strategies. Here we apply a two-atom model with Go interactions to model aggregation of Amyloid-Beta (1-40) peptides using the discrete molecular dynamics simulation. At temperatures above the transition temperature from an alpha-helical to random coil, we obtain two types of parallel beta-sheet structures, (a) a helical beta-sheet structure at a lower temperature and (b) a parallel beta-sheet structure at a higher temperature, both with inter-sheet distance of 10 A and with free edges which possibly enable further fibrillar elongation.

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

    NASA Astrophysics Data System (ADS)

    Karpov, S. A.; Potapenko, I. F.

    2015-10-01

    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.

  14. 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.

  15. Measuring strain and rotation fields at the dislocation core in graphene

    NASA Astrophysics Data System (ADS)

    Bonilla, L. L.; Carpio, A.; Gong, C.; Warner, J. H.

    2015-10-01

    Strain fields, dislocations, and defects may be used to control electronic properties of graphene. By using advanced imaging techniques with high-resolution transmission electron microscopes, we have measured the strain and rotation fields about dislocations in monolayer graphene with single-atom sensitivity. These fields differ qualitatively from those given by conventional linear elasticity. However, atom positions calculated from two-dimensional (2D) discrete elasticity and three-dimensional discrete periodized Föppl-von Kármán equations (dpFvKEs) yield fields close to experiments when determined by geometric phase analysis. 2D theories produce symmetric fields whereas those from experiments exhibit asymmetries. Numerical solutions of dpFvKEs provide strain and rotation fields of dislocation dipoles and pairs that also exhibit asymmetries and, compared with experiments, may yield information on out-of-plane displacements of atoms. While discrete theories need to be solved numerically, analytical formulas for strains and rotation about dislocations can be obtained from 2D Mindlin's hyperstress theory. These formulas are very useful for fitting experimental data and provide a template to ascertain the importance of nonlinear and nonplanar effects. Measuring the parameters of this theory, we find two characteristic lengths between three and four times the lattice spacings that control dilatation and rotation about a dislocation. At larger distances from the dislocation core, the elastic fields decay to those of conventional elasticity. Our results may be relevant for strain engineering in graphene and other 2D materials of current interest.

  16. 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.

  17. Micropolar crystal plasticity simulation of particle strengthening

    NASA Astrophysics Data System (ADS)

    Mayeur, J. R.; McDowell, D. L.

    2015-09-01

    The yield and work hardening behavior of a small-scale initial-boundary value problem involving dislocation plasticity in an idealized particle strengthened system is investigated using micropolar single crystal plasticity and is compared with results for the same problem from dislocation dynamics simulations. A micropolar single crystal is a work-conjugate higher-order continuum that treats the lattice rotations as generalized displacements, and supports couple stresses that are work-conjugate to the lattice torsion-curvature, leading to a non-symmetric Cauchy stress. The resolved skew-symmetric component of the Cauchy stress tensor results in slip system level kinematic hardening during heterogeneous deformation that depends on gradients of lattice torsion-curvature. The scale-dependent mechanical response of the micropolar single crystal is dictated both by energetic (higher-order elastic constants) and dissipative (plastic torsion-curvature) intrinsic material length scales. We show that the micropolar model captures essential details of the average stress-strain behavior predicted by discrete dislocation dynamics and of the cumulative slip and dislocation density fields predicted by statistical dislocation dynamics.

  18. 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.

  19. 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. PMID:19071908

  20. 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.

  1. 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.

  2. Current Concepts for Patellar Dislocation

    PubMed Central

    Petri, Maximilian; Ettinger, Max; Stuebig, Timo; Brand, Stephan; Krettek, Christian; Jagodzinski, Michael; Omar, Mohamed

    2015-01-01

    Context: Patellar dislocation usually occurs to the lateral side, leading to ruptures of the Medial Patellofemoral Ligament (MPFL) in about 90% of the cases. Even though several prognostic factors are identified for patellofemoral instability after patellar dislocation so far, the appropriate therapy remains a controversial issue. Evidence Acquisition: Authors searched the Medline library for studies on both surgical and conservative treatment for patellar dislocation and patellofemoral instability. Additionally, the reference list of each article was searched for additional studies. Results: A thorough analysis of the anatomical risk factors with a particular focus on patella alta, increased Tibial Tuberosity-Trochlear Groove (TT-TG) distance, trochlear dysplasia as well as torsional abnormalities should be performed early after the first dislocation to allow adequate patient counseling. Summarizing the results of all published randomized clinical trials and comparing surgical and conservative treatment after the first-time patellar dislocation until today indicated no significant evident difference for children, adolescents, and adults. Therefore, nonoperative treatment was indicated after a first-time patellar dislocation in the vast majority of patients. Conclusions: Surgical treatment for patellar dislocation is indicated primarily in case of relevant concomitant injuries such as osteochondral fractures, and secondarily for recurrent dislocations. PMID:26566512

  3. Dislocation Structure and Mobility in hcp 4He

    NASA Astrophysics Data System (ADS)

    Landinez Borda, Edgar Josué; Cai, Wei; de Koning, Maurice

    2016-07-01

    Using path-integral Monte Carlo simulations, we assess the core structure and mobility of the screw and edge basal-plane dislocations in hcp 4He. Our findings provide key insights into recent interpretations of giant plasticity and mass flow junction experiments. First, both dislocations are dissociated into nonsuperfluid Shockley partial dislocations separated by ribbons of stacking fault, suggesting that they are unlikely to act as one-dimensional channels that may display Lüttinger-liquid-like behavior. Second, the centroid positions of the partial cores are found to fluctuate substantially, even in the absence of applied shear stresses. This implies that the lattice resistance to motion of the partial dislocations is negligible, consistent with the recent experimental observations of giant plasticity. Further results indicate that both the structure of the partial cores and the zero-point fluctuations play a role in this extreme mobility.

  4. 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. PMID:27494477

  5. 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.

  6. Dislocation Mechanics Under Extreme Pressures

    NASA Astrophysics Data System (ADS)

    Armstrong, Ronald; Arnold, Werner; Zerilli, Frank

    2007-06-01

    The shock-induced plasticity of copper, Armco iron, and tantalum materials is attributed to strain rate control by a substantial dislocation density being generated at the shock front. A thermal activation type constitutive equation is employed for the dislocation generation based on achievement of a limiting small activation volume for the process. A linear dependence of the equivalent compressive stress on logarithm of the plastic strain rate is predicted. The prediction compares favorably with Swegle-Grady and Meyers measurements previously fitted to a power law relationship. For Armco iron and tantalum, control is matched with a dislocation description of deformation twinning at the shock front. By comparison, the uniform shock-less loading in an isentropic compression experiment (ICE) provides for plastic strain rate control by the drag-resisted movement of mobile dislocations within the resident dislocation density.

  7. Pseudoclimb and dislocation dynamics in superplastic nanotubes.

    PubMed

    Ding, Feng; Jiao, Kun; Wu, Mingqi; Yakobson, Boris I

    2007-02-16

    Plastic relaxation of carbon nanotubes under tension and at high temperature is described in terms of dislocation theory and with atomistic computer simulations. It is shown how the glide of pentagon-heptagon defects and a particular type of their pseudoclimb, with the atoms directly breaking out of the lattice, work concurrently to maintain the tube perfection. Derived force diagram quantifies the balance between these mechanisms, while simulations show both helical and longitudinal movement of the kinks, in agreement with the forces and with experimental observations. PMID:17359035

  8. 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

  9. 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. PMID:17911760

  10. 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, P.L.

    1996-05-01

    Simulations of a tritium tracer experiment in fractured shale saprolite, conducted at the Oak Ridge National Laboratory, were performed using 1D and 2D equivalent porous medium (EPM) and discrete-fracture/matrix-diffusion (DFMD) models. The models successfully reproduced the general shape of the breakthrough curves in down-gradient monitoring wells which are characterized by rapid first arrival, a slow-moving center of mass, and a persistent ``tail`` of low concentration. In plan view, the plume shows a large degree of transverse spreading with the width almost as great as the length. EPM models were sensitive to dispersivity coefficient values which had to be large (relative to the 3.7m distance between the injection and monitoring wells) to fit the tail and transverse spreading. For example, to fit the tail a longitudinal dispersivity coefficient, {alpha}{sub L}, of 0.8 meters for the 2D simulations was used. To fit the transverse spreading, a transverse dispersivity coefficient, {alpha}{sub T}, of 0.8 to 0.08 meters was used indicating an {alpha}{sub L}/{alpha}{sub T} ratio between 10 and 1. Transverse spreading trends were also simulated using a 2D DFMD model using a few larger aperture fractures superimposed onto an EPM. Of the fracture networks studied, only those with truncated fractures caused transverse spreading. Simulated tritium levels in all of the cases were larger than observed values by a factor of approximately 100. Although this is partly due to input of too much tritium mass by the models it appears that dilution in the wells, which were not purged prior to sampling, is also a significant factor. The 1D and 2D EPM models were fitted to monitoring data from the first five years of the experiment and then used to predict future tritium concentrations.

  11. 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

  12. 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.

  13. Implicit integration methods for dislocation dynamics

    DOE PAGESBeta

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

    2015-01-20

    In dislocation dynamics simulations, strain hardening simulations require integrating stiff systems of ordinary differential equations in time with expensive force calculations, discontinuous topological events, and rapidly changing problem size. Current solvers in use often result in small time steps and long simulation times. Faster solvers may help dislocation dynamics simulations accumulate plastic strains at strain rates comparable to experimental observations. Here, this paper investigates the viability of high order implicit time integrators and robust nonlinear solvers to reduce simulation run times while maintaining the accuracy of the computed solution. In particular, implicit Runge-Kutta time integrators are explored as a waymore » of providing greater accuracy over a larger time step than is typically done with the standard second-order trapezoidal method. In addition, both accelerated fixed point and Newton's method are investigated to provide fast and effective solves for the nonlinear systems that must be resolved within each time step. Results show that integrators of third order are the most effective, while accelerated fixed point and Newton's method both improve solver performance over the standard fixed point method used for the solution of the nonlinear systems.« less

  14. 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.

  15. Finite element method for simulating coupled thermo-hydro-mechanical processes in discretely fractured porous media and application to enhanced geothermal reservoir analysis

    NASA Astrophysics Data System (ADS)

    Watanabe, N.; Wong, L.; Bloecher, G.; Cacace, M.; Kolditz, O.

    2012-12-01

    We present our recent development of the finite element method (FEM) for simulating coupled thermo-hydro-mechanical (THM) processes in discretely fractured porous media and an application to geothermal reservoir modeling for the research test site Gross Schoenebeck in Germany operated by the GFZ German Research Centre for Geosciences. Numerical analysis of multi-physics problems in fractured rocks is important for various geotechnical applications. In particular for enhanced geothermal reservoirs where induced fractures and possibly natural fault systems dominate the system behavior, explicit modeling of those characteristic fractures (i.e. discrete fracture models) is essential to get more detailed understanding of in-situ processes and reliable estimations of heat extraction from those deep reservoirs. However, as fractures are mechanical discontinuities, it is difficult to solve the problems using continuity based numerical methods such as the FEM. Currently, equivalent porous medium or multiple continuum model approaches are often only the way to model fractured rocks with the FEM. The authors have recently developed lower-dimensional interface elements (LIEs) for modeling mechanics-involved coupled processes with pre-existing fractures (Watanabe et al. 2012 IJNME). The method does not require any double nodes unlike conventional interface elements. Moreover, for coupled problems, the approach allows for the use of a single mesh for both mechanical and other related processes such as flow and transport. All the code developments have been carried out within the scientific open source project OpenGeoSys (www.opengeosys.net) (Kolditz et al. 2012 EES). Using both traditional and new simulation techniques, a geothermal reservoir model for the research test site Gross Schoenebeck has been developed. Unstructured meshing of the complex faulted reservoir including both rock matrix and fracture elements has been conducted using recently developed automatic

  16. 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).

  17. Superclimb of Dislocations in Solid 4He

    NASA Astrophysics Data System (ADS)

    Kuklov, Anatoly

    2011-03-01

    Edge dislocation with superfluid core can perform superclimb -- non-conservative motion (climb) assisted by superflow along its core. Such dislocation, with Burgers vector along the C-axis, has been found in ab initio simulations of hcp solid 4. Uniform network of superclimbing dislocations can induce isochoric compressibility which is finite (in contrast to ideal solid where it vanishes) and, practically, independent of the network density. Here N is total number of atoms and is chemical potential. Such giant response has been observed by Ray and Hallock during superfluid flow events through solid He4. Study of superclimbing dislocation within the model of Granato-Lücke string, subjected to Peierls potential and to vanishing bias by , has found that exhibits wide peak in the intermediate range of temperatures (T) - above some determined by Peierls energy and below above which superfluidity of the core essentially vanishes. Non-Luttinger type behavior characterized by K scaling as some power χ of dislocation length is observed in the wide peak region. Biasing superclimbing dislocation by finite μ (due to a contact with liquid through vycor electrodes,) can induce core roughening caused by thermally assisted tunneling of jog-antijog pairs through the barrier produced by combination of Peierls potential and the bias. The threshold for this effect scales as with some power a~ 1.7. The roughening is found to be hysteretic below some temperature Thyst , with TR determining temperature of thermal roughening, He exhibits strong and narrow resonant peak leading to a dip in the core superfluid sound velocity. This mechanism is proposed as an explanation for a strong and narrow dip observed in critical superflow rate. It is found that the dip characteristics are sensitive to the bias by μ and, therefore, this can be used as a test for the proposed mechanism. It is also predicted that the dip depth at given μc ~ 1 /La should be periodic in χ with the period T . This

  18. Perilunate Injuries, Not Dislocated (PLIND)

    PubMed Central

    Herzberg, Guillaume

    2013-01-01

    Purpose We reviewed a series of equivalents of perilunate dislocations and fracture-dislocations (PLDs–PLFDs) in which there was no dislocation of the capitate from the lunate on the initial radiographs. We propose to include these injuries as a variant of perilunate dislocations that we have termed a perilunate injury, not dislocated (PLIND) lesion in a modified classification of perilunate injuries. Methods A review of the records of all acute perilunate injuries and displaced carpal fractures was done in a single-center university hospital wrist surgery unit over a 5-year period. All cases presenting at the acute stage with displaced fractures of scaphoid, lunate, triquetrum, or capitate along with scapholunate and/or lunotriquetral dissociation but no dislocation of the capitate from the lunate in the sagittal or coronal plane were reviewed and considered as PLIND lesions. Results We identified 11 patients with PLIND lesions. Three cases with clinical and radiological follow-up are presented. Discussion Equivalents of PLDs–PLFDs presenting without dislocation of the capitate from the lunate do exist. These injuries may be overlooked despite their severity. They require both osseous and ligamentous repair. Including them into an existing perilunate injuries classification highlights their recognition and enables a better understanding and treatment of both acute and chronic nondislocated perilunate injuries. Level of Evidence Level IV, retrospective case series. PMID:24436839

  19. 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. PMID:27139130

  20. Computational study of dislocation based mechanisms in FCC materials

    NASA Astrophysics Data System (ADS)

    Yellakara, Ranga Nikhil

    Understanding the relationships between microstructures and properties of materials is a key to developing new materials with more suitable qualities or employing the appropriate materials in special uses. In the present world of material research, the main focus is on microstructural control to cost-effectively enhance properties and meet performance specifications. This present work is directed towards improving the fundamental understanding of the microscale deformation mechanisms and mechanical behavior of metallic alloys, particularly focusing on face centered cubic (FCC) structured metals through a unique computational methodology called three-dimensional dislocation dynamics (3D-DD). In these simulations, the equations of motion for dislocations are mathematically solved to determine the evolution and interaction of dislocations. Microstructure details and stress-strain curves are a direct observation in the simulation and can be used to validate experimental results. The effect of initial dislocation microstructure on the yield strength has been studied. It has been shown that dislocation density based crystal plasticity formulations only work when dislocation densities/numbers are sufficiently large so that a statistically accurate description of the microstructure can be obtainable. The evolution of the flow stress for grain sizes ranging from 0.5 to 10 mum under uniaxial tension was simulated using an improvised model by integrating dislocation pile-up mechanism at grain boundaries has been performed. This study showed that for a same initial dislocation density, the Hall--Petch relationship holds well at small grain sizes (0.5--2 mum), beyond which the yield strength remains constant as the grain size increases. Various dislocation-particle interaction mechanisms have been introduced and investigations were made on their effect on the uniaxial tensile properties. These studies suggested that increase in particle volume fraction and decrease in particle