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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. 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.

  15. 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.

  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. 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

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  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. 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

  13. 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.

  14. 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

  15. 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.

  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. 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

  18. 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

  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. 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.

  6. 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.

  7. 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.

  8. 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.

  9. 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.

  10. 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.

  11. 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.

  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. 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 %.

  19. 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.

  20. 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.

  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

    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

  19. 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

  20. 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

  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

    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.

  7. 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.

  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. 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.

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

    PubMed Central

    Eisenhauer, Philipp; Heckman, James J.; Mosso, Stefano

    2015-01-01

    We compare the performance of maximum likelihood (ML) and simulated method of moments (SMM) estimation for dynamic discrete choice models. We construct and estimate a simplified dynamic structural model of education that captures some basic features of educational choices in the United States in the 1980s and early 1990s. We use estimates from our model to simulate a synthetic dataset and assess the ability of ML and SMM to recover the model parameters on this sample. We investigate the performance of alternative tuning parameters for SMM. PMID:26494926

  14. 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

  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. 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

  9. 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

  10. 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.

  11. 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.

  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. 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.

  17. 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

  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. 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.

  8. 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.

  9. 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

  10. 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.