Grain size effects on dislocation and twinning mediated plasticity in magnesium

DOE PAGES

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

2015-09-20

Grain size effects on the competition between dislocation slip and {101¯2} -twinning in magnesium are investigated using discrete dislocation dynamics simulations. These simulations account for dislocation–twin boundary interactions and twin boundary migration through the glide of twinning dislocations. It is shown that twinning deformation exhibits a strong grain size effect; while dislocation mediated slip in untwinned polycrystals displays a weak one. In conclusion, this leads to a critical grain size at 2.7 μm, above which twinning dominates, and below which dislocation slip dominates.

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 junction and its configuration are easily obtained, without ad-hoc regularization of the singular fields. Numerical convergence studies related to the implementation of the non-singular theory in DD are presented.

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

DOE PAGES

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

2015-04-13

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

Dislocation pinning effects induced by nano-precipitates during warm laser shock peening: Dislocation dynamic simulation and experiments

NASA Astrophysics Data System (ADS)

Liao, Yiliang; Ye, Chang; Gao, Huang; Kim, Bong-Joong; Suslov, Sergey; Stach, Eric A.; Cheng, Gary J.

2011-07-01

Warm laser shock peening (WLSP) is a new high strain rate surface strengthening process that has been demonstrated to significantly improve the fatigue performance of metallic components. This improvement is mainly due to the interaction of dislocations with highly dense nanoscale precipitates, which are generated by dynamic precipitation during the WLSP process. In this paper, the dislocation pinning effects induced by the nanoscale precipitates during WLSP are systematically studied. Aluminum alloy 6061 and AISI 4140 steel are selected as the materials with which to conduct WLSP experiments. Multiscale discrete dislocation dynamics (MDDD) simulation is conducted in order to investigate the interaction of dislocations and precipitates during the shock wave propagation. The evolution of dislocation structures during the shock wave propagation is studied. The dislocation structures after WLSP are characterized via transmission electron microscopy and are compared with the results of the MDDD simulation. The results show that nano-precipitates facilitate the generation of highly dense and uniformly distributed dislocation structures. The dislocation pinning effect is strongly affected by the density, size, and space distribution of nano-precipitates.

Dynamics of threading dislocations in porous heteroepitaxial GaN films

NASA Astrophysics Data System (ADS)

Gutkin, M. Yu.; Rzhavtsev, E. A.

2017-12-01

Behavior of threading dislocations in porous heteroepitaxial gallium nitride (GaN) films has been studied using computer simulation by the two-dimensional discrete dislocation dynamics approach. A computational scheme, where pores are modeled as cross sections of cylindrical cavities, elastically interacting with unidirectional parallel edge dislocations, which imitate threading dislocations, is used. Time dependences of coordinates and velocities of each dislocation from dislocation ensembles under investigation are obtained. Visualization of current structure of dislocation ensemble is performed in the form of a location map of dislocations at any time. It has been shown that the density of appearing dislocation structures significantly depends on the ratio of area of a pore cross section to area of the simulation region. In particular, increasing the portion of pores surface on the layer surface up to 2% should lead to about a 1.5-times decrease of the final density of threading dislocations, and increase of this portion up to 15% should lead to approximately a 4.5-times decrease of it.

A spectral approach for discrete dislocation dynamics simulations of nanoindentation

NASA Astrophysics Data System (ADS)

Bertin, Nicolas; Glavas, Vedran; Datta, Dibakar; Cai, Wei

2018-07-01

We present a spectral approach to perform nanoindentation simulations using three-dimensional nodal discrete dislocation dynamics. The method relies on a two step approach. First, the contact problem between an indenter of arbitrary shape and an isotropic elastic half-space is solved using a spectral iterative algorithm, and the contact pressure is fully determined on the half-space surface. The contact pressure is then used as a boundary condition of the spectral solver to determine the resulting stress field produced in the simulation volume. In both stages, the mechanical fields are decomposed into Fourier modes and are efficiently computed using fast Fourier transforms. To further improve the computational efficiency, the method is coupled with a subcycling integrator and a special approach is devised to approximate the displacement field associated with surface steps. As a benchmark, the method is used to compute the response of an elastic half-space using different types of indenter. An example of a dislocation dynamics nanoindentation simulation with complex initial microstructure is presented.

Computational issues in the simulation of two-dimensional discrete dislocation mechanics

NASA Astrophysics Data System (ADS)

Segurado, J.; LLorca, J.; Romero, I.

2007-06-01

The effect of the integration time step and the introduction of a cut-off velocity for the dislocation motion was analysed in discrete dislocation dynamics (DD) simulations of a single crystal microbeam. Two loading modes, bending and uniaxial tension, were examined. It was found that a longer integration time step led to a progressive increment of the oscillations in the numerical solution, which would eventually diverge. This problem could be corrected in the simulations carried out in bending by introducing a cut-off velocity for the dislocation motion. This strategy (long integration times and a cut-off velocity for the dislocation motion) did not recover, however, the solution computed with very short time steps in uniaxial tension: the dislocation density was overestimated and the dislocation patterns modified. The different response to the same numerical algorithm was explained in terms of the nature of the dislocations generated in each case: geometrically necessary in bending and statistically stored in tension. The evolution of the dislocation density in the former was controlled by the plastic curvature of the beam and was independent of the details of the simulations. On the contrary, the steady-state dislocation density in tension was determined by the balance between nucleation of dislocations and those which are annihilated or which exit the beam. Changes in the DD imposed by the cut-off velocity altered this equilibrium and the solution. These results point to the need for detailed analyses of the accuracy and stability of the dislocation dynamic simulations to ensure that the results obtained are not fundamentally affected by the numerical strategies used to solve this complex problem.

Quasicontinuum analysis of dislocation-coherent twin boundary interaction to provide local rules to discrete dislocation dynamics

NASA Astrophysics Data System (ADS)

Tran, H.-S.; Tummala, H.; Duchene, L.; Pardoen, T.; Fivel, M.; Habraken, A. M.

2017-10-01

The interaction of a pure screw dislocation with a Coherent Twin Boundary Σ3 in copper was studied using the Quasicontinuum method. Coherent Twin Boundary behaves as a strong barrier to dislocation glide and prohibits slip transmission across the boundary. Dislocation pileup modifies the stress field at its intersection with the Grain Boundary (GB). A methodology to estimate the strength of the barrier for a dislocation to slip across CTB is proposed. A screw dislocation approaching the boundary from one side either propagates into the adjacent twin grain by cutting through the twin boundary or is stopped and increases the dislocation pileup amplitude at the GB. Quantitative estimation of the critical stress for transmission was performed using the virial stress computed by Quasicontinuum method. The transmission mechanism and critical stress are in line with the literature. Such information can be used as input for dislocation dynamic simulations for a better modeling of grain boundaries.

Cross-scale MD simulations of dynamic strength of tantalum

NASA Astrophysics Data System (ADS)

Bulatov, Vasily

2017-06-01

Dislocations are ubiquitous in metals where their motion presents the dominant and often the only mode of plastic response to straining. Over the last 25 years computational prediction of plastic response in metals has relied on Discrete Dislocation Dynamics (DDD) as the most fundamental method to account for collective dynamics of moving dislocations. Here we present first direct atomistic MD simulations of dislocation-mediated plasticity that are sufficiently large and long to compute plasticity response of single crystal tantalum while tracing the underlying dynamics of dislocations in all atomistic details. Where feasible, direct MD simulations sidestep DDD altogether thus reducing uncertainties of strength predictions to those of the interatomic potential. In the specific context of shock-induced material dynamics, the same MD models predict when, under what conditions and how dislocations interact and compete with other fundamental mechanisms of dynamic response, e.g. twinning, phase-transformations, fracture. In collaboration with: Luis Zepeda-Ruiz, Lawrence Livermore National Laboratory; Alexander Stukowski, Technische Universitat Darmstadt; Tomas Oppelstrup, Lawrence Livermore National Laboratory. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

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.

Size effects under homogeneous deformation of single crystals: A discrete dislocation analysis

NASA Astrophysics Data System (ADS)

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

Mechanism-based discrete dislocation plasticity is used to investigate the effect of size on micron scale crystal plasticity under conditions of macroscopically homogeneous deformation. Long-range interactions among dislocations are naturally incorporated through elasticity. Constitutive rules are used which account for key short-range dislocation interactions. These include junction formation and dynamic source and obstacle creation. Two-dimensional calculations are carried out which can handle high dislocation densities and large strains up to 0.1. The focus is laid on the effect of dimensional constraints on plastic flow and hardening processes. Specimen dimensions ranging from hundreds of nanometers to tens of microns are considered. Our findings show a strong size-dependence of flow strength and work-hardening rate at the micron scale. Taylor-like hardening is shown to be insufficient as a rationale for the flow stress scaling with specimen dimensions. The predicted size effect is associated with the emergence, at sufficient resolution, of a signed dislocation density. Heuristic correlations between macroscopic flow stress and macroscopic measures of dislocation density are sought. Most accurate among those is a correlation based on two state variables: the total dislocation density and an effective, scale-dependent measure of signed density.

Dislocation Dissociation Strongly Influences on Frank—Read Source Nucleation and Microplasticy of Materials with Low Stacking Fault Energy

NASA Astrophysics Data System (ADS)

Huang, Min-Sheng; Zhu, Ya-Xin; Li, Zhen-Huan

2014-04-01

The influence of dislocation dissociation on the evolution of Frank—Read (F-R) sources is studied using a three-dimensional discrete dislocation dynamics simulation (3D-DDD). The classical Orowan nucleation stress and recently proposed Benzerga nucleation time models for F-R sources are improved. This work shows that it is necessary to introduce the dislocation dissociation scheme into 3D-DDD simulation, especially for simulations on micro-plasticity of small sized materials with low stacking fault energy.

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.

Coupled DDD-FEM modeling on the mechanical behavior of microlayered metallic multilayer film at elevated temperature

NASA Astrophysics Data System (ADS)

Huang, Minsheng; Li, Zhenhuan

2015-12-01

To investigate the mechanical behavior of the microlayered metallic thin films (MMMFs) at elevated temperature, an enhanced discrete-continuous model (DCM), which couples rather than superposes the two-dimensional climb/glide-enabled discrete dislocation dynamics (2D-DDD) with the linearly elastic finite element method (FEM), is developed in this study. In the present coupling scheme, two especial treatments are made. One is to solve how the plastic strain captured by the DDD module is transferred properly to the FEM module as an eigen-strain; the other is to answer how the stress field computationally obtained by the FEM module is transferred accurately to the DDD module to drive those discrete dislocations moving correctly. With these two especial treatments, the interactions between adjacent dislocations and between dislocation pile-ups and inter-phase boundaries (IBs), which are crucial to the strengthening effect in MMMFs, are carefully taken into account. After verified by comparing the computationally predicted results with the theoretical solutions for a dislocation residing in a homogeneous material and nearby a bi-material interface, this 2D-DDD/FEM coupling scheme is used to model the tensile mechanical behaviors of MMMFs at elevated temperature. The strengthening mechanism of MMMFs and the layer thickness effect are studied in detail, with special attentions to the influence of dislocation climb on them.

Orientation influence on grain size-effects in ultrafine-grained magnesium

DOE PAGES

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

2014-11-08

The mechanical behavior of ultrafine-grained magnesium was studied by discrete dislocation dynamics (DDD) simulations. Our results show basal slip yields a strong size effect, while prismatic and pyramidal slips produce a weak one. We developed a new size-strength model that considers dislocation transmission across grain boundaries. Good agreement between this model, current DDD simulations and previous experiments is observed. These results reveal that the grain size effect depends on 3 factors: Peierls stress, dislocation source strength and grain boundary strength.

Dislocation Multiplication by Single Cross Slip for FCC at Submicron Scales

NASA Astrophysics Data System (ADS)

Cui, Yi-Nan; Liu, Zhan-Li; Zhuang, Zhuo

2013-04-01

The operation mechanism of single cross slip multiplication (SCSM) is investigated by studying the response of one dislocation loop expanding in face-centered-cubic (FCC) single crystal using three-dimensional discrete dislocation dynamic (3D-DDD) simulation. The results show that SCSM can trigger highly correlated dislocation generation in a short time, which may shed some light on understanding the large strain burst observed experimentally. Furthermore, we find that there is a critical stress and material size for the operation of SCSM, which agrees with that required to trigger large strain burst in the compression tests of FCC micropillars.

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.

Scale-free avalanche dynamics in crystal plasticity

NASA Astrophysics Data System (ADS)

Ispanovity, Pater Dusan; Laurson, Lasse; Zaiser, Michael; Zapperi, Stefano; Groma, Istvan; Alava, Mikko

2015-03-01

We investigate the properties of strain bursts (dislocation avalanches) occurring during plastic deformation of crystalline matter using two dimensional discrete dislocation dynamics (DDD). We perform quasistatic stress-controlled simulations with three DDD models differing in the spatiotemporal discretization and the mobility law assumed for individual dislocations. We find that each model exhibits identical avalanche dynamics with the following properties: (i) strain burst sizes follow a power law distribution characterized by an exponent τ ~ 1 . 0 and (ii) the distribution in truncated at a cutoff that diverges with increasing system size at any applied stress level. It has been proposed earlier that plastic yielding can be described in terms of a continuous phase transition of depinning type and its critical point is at the yield stress. We will demonstrate, however, that our results are inconsistent with cutoff scaling in depinning systems (like magnetic domain walls or earthquakes) and that the system behaves as critical at every stress level. We, therefore, conclude that in the models studied plastic yielding cannot be associated with a continuous phase transition. Financial supports of the Hungarian Scientific Research Fund (OTKA) under Contract Numbers PD-105256 and K-105335 and of the European Commission under Grant Agreement No. CIG-321842 are acknowledged.

An extended 3D discrete-continuous model and its application on single- and bi-crystal micropillars

NASA Astrophysics Data System (ADS)

Huang, Minsheng; Liang, Shuang; Li, Zhenhuan

2017-04-01

A 3D discrete-continuous model (3D DCM), which couples the 3D discrete dislocation dynamics (3D DDD) and finite element method (FEM), is extended in this study. New schemes for two key information transfers between DDD and FEM, i.e. plastic-strain distribution from DDD to FEM and stress transfer from FEM to DDD, are suggested. The plastic strain induced by moving dislocation segments is distributed to an elementary spheroid (ellipsoid or sphere) via a specific new distribution function. The influence of various interfaces (such as free surfaces and grain boundaries (GBs)) on the plastic-strain distribution is specially considered. By these treatments, the deformation fields can be solved accurately even for dislocations on slip planes severely inclined to the FE mesh, with no spurious stress concentration points produced. In addition, a stress correction by singular and non-singular theoretical solutions within a cut-off sphere is introduced to calculate the stress on the dislocations accurately. By these schemes, the present DCM becomes less sensitive to the FE mesh and more numerically efficient, which can also consider the interaction between neighboring dislocations appropriately even though they reside in the same FE mesh. Furthermore, the present DCM has been employed to model the compression of single-crystal and bi-crystal micropillars with rigid and dislocation-absorbed GBs. The influence of internal GB on the jerky stress-strain response and deformation mode is studied in detail to shed more light on these important micro-plastic problems.

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

NASA Astrophysics Data System (ADS)

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

2016-03-01

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

Parallel algorithm for multiscale atomistic/continuum simulations using LAMMPS

NASA Astrophysics Data System (ADS)

Pavia, F.; Curtin, W. A.

2015-07-01

Deformation and fracture processes in engineering materials often require simultaneous descriptions over a range of length and time scales, with each scale using a different computational technique. Here we present a high-performance parallel 3D computing framework for executing large multiscale studies that couple an atomic domain, modeled using molecular dynamics and a continuum domain, modeled using explicit finite elements. We use the robust Coupled Atomistic/Discrete-Dislocation (CADD) displacement-coupling method, but without the transfer of dislocations between atoms and continuum. The main purpose of the work is to provide a multiscale implementation within an existing large-scale parallel molecular dynamics code (LAMMPS) that enables use of all the tools associated with this popular open-source code, while extending CADD-type coupling to 3D. Validation of the implementation includes the demonstration of (i) stability in finite-temperature dynamics using Langevin dynamics, (ii) elimination of wave reflections due to large dynamic events occurring in the MD region and (iii) the absence of spurious forces acting on dislocations due to the MD/FE coupling, for dislocations further than 10 Å from the coupling boundary. A first non-trivial example application of dislocation glide and bowing around obstacles is shown, for dislocation lengths of ∼50 nm using fewer than 1 000 000 atoms but reproducing results of extremely large atomistic simulations at much lower computational cost.

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.

A FFT-based formulation for discrete dislocation dynamics in heterogeneous media

NASA Astrophysics Data System (ADS)

Bertin, N.; Capolungo, L.

2018-02-01

In this paper, an extension of the DDD-FFT approach presented in [1] is developed for heterogeneous elasticity. For such a purpose, an iterative spectral formulation in which convolutions are calculated in the Fourier space is developed to solve for the mechanical state associated with the discrete eigenstrain-based microstructural representation. With this, the heterogeneous DDD-FFT approach is capable of treating anisotropic and heterogeneous elasticity in a computationally efficient manner. In addition, a GPU implementation is presented to allow for further acceleration. As a first example, the approach is used to investigate the interaction between dislocations and second-phase particles, thereby demonstrating its ability to inherently incorporate image forces arising from elastic inhomogeneities.

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

USGS Publications Warehouse

Savage, J.C.

2006-01-01

The conventional model of strain accumulation on a vertical transform fault is a discrete screw dislocation in an elastic half-space with the Burgers vector of the dislocation increasing at the rate of relative plate motion. It would be more realistic to replace that discrete dislocation by a dislocation distribution, presumably a pileup in which the individual dislocations are in equilibrium. The length of the pileup depends upon the applied stress and the amount of slip that has occurred at depth. I argue here that the dislocation pileup (the transition on the fault from no slip to slip at the full plate rate) occupies a substantial portion of the lithosphere thickness. A discrete dislocation at an adjustable depth can reproduce the surface deformation profile predicted by a pileup so closely that it will be difficult to distinguish between the two models. The locking depth (dislocation depth) of that discrete dislocation approximation is substantially (???30%) larger than that (depth to top of the pileup) in the pileup model. Thus, in inverting surface deformation data using the discrete dislocation model, the locking depth in the model should not be interpreted as the true locking depth. Although dislocation pileup models should provide a good explanation of the surface deformation near the fault trace, that explanation may not be adequate at greater distances from the fault trace because approximating the expected horizontally distributed deformation at subcrustal depths by uniform slip concentrated on the fault is not justified.

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.

Unravelling the physics of size-dependent dislocation-mediated plasticity

NASA Astrophysics Data System (ADS)

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.

Dislocation mechanisms in stressed crystals with surface effects

NASA Astrophysics Data System (ADS)

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

2014-03-01

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

Quantifying the stress fields due to a delta-hydride precipitate in alpha-Zr matrix

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tummala, Hareesh; Capolungo, Laurent; Tome, Carlos N.

This report is a preliminary study on δ-hydride precipitate in zirconium alloy performed using 3D discrete dislocation dynamics simulations. The ability of dislocations in modifying the largely anisotropic stress fields developed by the hydride particle in a matrix phase is addressed for a specific dimension of the hydride. The influential role of probable dislocation nucleation at the hydride-matrix interface is reported. Dislocation nucleation around a hydride was found to decrease the shear stress (S 13) and also increase the normal stresses inside the hydride. We derive conclusions on the formation of stacks of hydrides in zirconium alloys. The contribution ofmore » mechanical fields due to dislocations was found to have a non-negligible effect on such process.« less

Microstructurally Based Cross-slip Mechanisms and Their Effects on Dislocation Microstructure Evolution in fcc Crystals

DTIC Science & Technology

2015-01-01

still necessary. One such model that could bridge this gap is discrete dis- location dynamics ( DDD ) simulations, in which both the time- and length-scale...limitations from atomic simulations are greatly reduced. Over the past two decades, two-dimen- sional (2D) and three-dimensional (3D) DDD methods have...dislocation ensem- bles according to physics-based rules [27–34]. The physics that can be incorporated in DDD simulations can range http://dx.doi.org

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

DOE PAGES

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

2015-05-18

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

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

PubMed Central

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

2017-01-01

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

Molecular dynamics simulations of thermally activated edge dislocation unpinning from voids in α -Fe

NASA Astrophysics Data System (ADS)

Byggmästar, J.; Granberg, F.; Nordlund, K.

2017-10-01

In this study, thermal unpinning of edge dislocations from voids in α -Fe is investigated by means of molecular dynamics simulations. The activation energy as a function of shear stress and temperature is systematically determined. Simulations with a constant applied stress are compared with dynamic simulations with a constant strain rate. We found that a constant applied stress results in a temperature-dependent activation energy. The temperature dependence is attributed to the elastic softening of iron. If the stress is normalized with the softening of the specific shear modulus, the activation energy is shown to be temperature-independent. From the dynamic simulations, the activation energy as a function of critical shear stress was determined using previously developed methods. The results from the dynamic simulations are in good agreement with the constant stress simulations, after the normalization. This indicates that the computationally more efficient dynamic method can be used to obtain the activation energy as a function of stress and temperature. The obtained relation between stress, temperature, and activation energy can be used to introduce a stochastic unpinning event in larger-scale simulation methods, such as discrete dislocation dynamics.

Free energy change of a dislocation due to a Cottrell atmosphere

NASA Astrophysics Data System (ADS)

Sills, R. B.; Cai, W.

2018-06-01

The free energy reduction of a dislocation due to a Cottrell atmosphere of solutes is computed using a continuum model. We show that the free energy change is composed of near-core and far-field components. The far-field component can be computed analytically using the linearized theory of solid solutions. Near the core the linearized theory is inaccurate, and the near-core component must be computed numerically. The influence of interactions between solutes in neighbouring lattice sites is also examined using the continuum model. We show that this model is able to reproduce atomistic calculations of the nickel-hydrogen system, predicting hydride formation on dislocations. The formation of these hydrides leads to dramatic reductions in the free energy. Finally, the influence of the free energy change on a dislocation's line tension is examined by computing the equilibrium shape of a dislocation shear loop and the activation stress for a Frank-Read source using discrete dislocation dynamics.

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.

Mechanical annealing under low-amplitude cyclic loading in micropillars

NASA Astrophysics Data System (ADS)

Cui, Yi-nan; Liu, Zhan-li; Wang, Zhang-jie; Zhuang, Zhuo

2016-04-01

Mechanical annealing has been demonstrated to be an effective method for decreasing the overall dislocation density in submicron single crystal. However, simultaneously significant shape change always unexpectedly happens under extremely high monotonic loading to drive the pre-existing dislocations out of the free surfaces. In the present work, through in situ TEM experiments it is found that cyclic loading with low stress amplitude can drive most dislocations out of the submicron sample with virtually little change of the shape. The underlying dislocation mechanism is revealed by carrying out discrete dislocation dynamic (DDD) simulations. The simulation results indicate that the dislocation density decreases within cycles, while the accumulated plastic strain is small. By comparing the evolution of dislocation junction under monotonic, cyclic and relaxation deformation, the cumulative irreversible slip is found to be the key factor of promoting junction destruction and dislocation annihilation at free surface under low-amplitude cyclic loading condition. By introducing this mechanics into dislocation density evolution equations, the critical conditions for mechanical annealing under cyclic and monotonic loadings are discussed. Low-amplitude cyclic loading which strengthens the single crystal without seriously disturbing the structure has the potential applications in the manufacture of defect-free nano-devices.

Collective behaviour of dislocations in a finite medium

NASA Astrophysics Data System (ADS)

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

2014-04-01

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

Water redistribution in experimentally deformed natural milky quartz single crystals—Implications for H2O-weakening processes

NASA Astrophysics Data System (ADS)

Stünitz, H.; Thust, A.; Heilbronner, R.; Behrens, H.; Kilian, R.; Tarantola, A.; Fitz Gerald, J. D.

2017-02-01

Natural quartz single crystals were experimentally deformed in two orientations: (1) ⊥ to one prism plane and (2) in O+ orientation at 900 and 1000°C, 1.0 and 1.5 GPa, and strain rates of 1 × 10-6 s-1. In addition, hydrostatic and annealing experiments were performed. The starting material was milky quartz, which consisted of dry quartz with a large number of fluid inclusions of variable size up to several 100 µm. During pressurization fluid inclusions decrepitated producing much smaller fluid inclusions. Deformation on the sample scale is anisotropic due to dislocation glide on selected slip systems and inhomogeneous due to an inhomogeneous distribution of fluid inclusions. Dislocation glide is accompanied by minor dynamic recovery. Strongly deformed regions show a pointed broad absorption band in the 3400 cm-1 region consisting of a superposition of bands of molecular H2O and three discrete absorption bands (at 3367, 3400, and 3434 cm-1). In addition, there is a discrete absorption band at 3585 cm-1, which only occurs in deformed regions and reduces or disappears after annealing, so that this band appears to be associated with dislocations. H2O weakening in inclusion-bearing natural quartz crystals is assigned to the H2O-assisted dislocation generation and multiplication. Processes in these crystals represent recycling of H2O between fluid inclusions, cracking and crack healing, incorporation of structurally bound H in dislocations, release of H2O from dislocations during recovery, and dislocation generation at very small fluid inclusions. The H2O weakening by this process is of disequilibrium nature because it depends on the amount of H2O available.

Free energy change of a dislocation due to a Cottrell atmosphere

DOE PAGES

Sills, R. B.; Cai, W.

2018-03-07

The free energy reduction of a dislocation due to a Cottrell atmosphere of solutes is computed using a continuum model. In this work, we show that the free energy change is composed of near-core and far-field components. The far-field component can be computed analytically using the linearized theory of solid solutions. Near the core the linearized theory is inaccurate, and the near-core component must be computed numerically. The influence of interactions between solutes in neighbouring lattice sites is also examined using the continuum model. We show that this model is able to reproduce atomistic calculations of the nickel–hydrogen system, predictingmore » hydride formation on dislocations. The formation of these hydrides leads to dramatic reductions in the free energy. Lastly, the influence of the free energy change on a dislocation’s line tension is examined by computing the equilibrium shape of a dislocation shear loop and the activation stress for a Frank–Read source using discrete dislocation dynamics.« less

Free energy change of a dislocation due to a Cottrell atmosphere

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sills, R. B.; Cai, W.

The free energy reduction of a dislocation due to a Cottrell atmosphere of solutes is computed using a continuum model. In this work, we show that the free energy change is composed of near-core and far-field components. The far-field component can be computed analytically using the linearized theory of solid solutions. Near the core the linearized theory is inaccurate, and the near-core component must be computed numerically. The influence of interactions between solutes in neighbouring lattice sites is also examined using the continuum model. We show that this model is able to reproduce atomistic calculations of the nickel–hydrogen system, predictingmore » hydride formation on dislocations. The formation of these hydrides leads to dramatic reductions in the free energy. Lastly, the influence of the free energy change on a dislocation’s line tension is examined by computing the equilibrium shape of a dislocation shear loop and the activation stress for a Frank–Read source using discrete dislocation dynamics.« less

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.

3D DDD modelling of dislocation-precipitate interaction in a nickel-based single crystal superalloy under cyclic deformation

NASA Astrophysics Data System (ADS)

Lin, Bing; Huang, Minsheng; Zhao, Liguo; Roy, Anish; Silberschmidt, Vadim; Barnard, Nick; Whittaker, Mark; McColvin, Gordon

2018-06-01

Strain-controlled cyclic deformation of a nickel-based single crystal superalloy has been modelled using three-dimensional (3D) discrete dislocation dynamics (DDD) for both [0 0 1] and [1 1 1] orientations. The work focused on the interaction between dislocations and precipitates during cyclic plastic deformation at elevated temperature, which has not been well studied yet. A representative volume element with cubic γ‧-precipitates was chosen to represent the material, with enforced periodical boundary conditions. In particular, cutting of superdislocations into precipitates was simulated by a back-force method. The global cyclic stress-strain responses were captured well by the DDD model when compared to experimental data, particularly the effects of crystallographic orientation. Dislocation evolution showed that considerably high density of dislocations was produced for [1 1 1] orientation when compared to [0 0 1] orientation. Cutting of dislocations into the precipitates had a significant effect on the plastic deformation, leading to material softening. Contour plots of in-plane shear strain proved the development of heterogeneous strain field, resulting in the formation of shear-band embryos.

Role of weakest links and system-size scaling in multiscale modeling of stochastic plasticity

NASA Astrophysics Data System (ADS)

Ispánovity, Péter Dusán; Tüzes, Dániel; Szabó, Péter; Zaiser, Michael; Groma, István

2017-02-01

Plastic deformation of crystalline and amorphous matter often involves intermittent local strain burst events. To understand the physical background of the phenomenon a minimal stochastic mesoscopic model was introduced, where details of the microstructure evolution are statistically represented in terms of a fluctuating local yield threshold. In the present paper we propose a method for determining the corresponding yield stress distribution for the case of crystal plasticity from lower scale discrete dislocation dynamics simulations which we combine with weakest link arguments. The success of scale linking is demonstrated by comparing stress-strain curves obtained from the resulting mesoscopic and the underlying discrete dislocation models in the microplastic regime. As shown by various scaling relations they are statistically equivalent and behave identically in the thermodynamic limit. The proposed technique is expected to be applicable to different microstructures and also to amorphous materials.

Slow wave contraction frequency plateaus in the small intestine are composed of discrete waves of interval increase associated with dislocations.

PubMed

Parsons, Sean P; Huizinga, Jan D

2018-06-03

What is the central question of this study? What is the nature of slow wave driven contraction frequency gradients in the small intestine? What is the main finding and its importance? Frequency plateaus are composed of discrete waves of increased interval, each wave associated with a contraction dislocation. Smooth frequency gradients are generated by localised neural modulation of wave frequency, leading to functionally important wave turbulence. Both patterns are emergent properties of a network of coupled oscillators, the interstitial cells of Cajal. A gut-wide network of interstitial cells of Cajal (ICC) generate electrical oscillations (slow waves) that orchestrate waves of muscle contraction. In the small intestine there is a gradient in slow wave frequency from high at the duodenum to low at the terminal ileum. Time-averaged measurements of frequency have suggested either a smooth or stepped (plateaued) gradient. We measured individual contraction intervals from diameter maps of the mouse small intestine to create interval maps (IMaps). IMaps showed that each frequency plateau was composed of discrete waves of increased interval. Each interval wave originated at a terminating contraction wave, a "dislocation", at the plateau's proximal boundary. In a model chain of coupled phase oscillators, interval wave frequency increased as coupling decreased or as the natural frequency gradient or noise increased. Injuring the intestine at a proximal point to destroy coupling, suppressed distal steps which then reappeared with gap junction block by carbenoxolone. This lent further support to our previous hypothesis that lines of dislocations were fixed by points of low coupling strength. Dislocations induced by electrical field pulses in the intestine and by equivalent phase shift in the model, were associated with interval waves. When the enteric nervous system was active, IMaps showed a chaotic, turbulent pattern of interval change with no frequency steps or plateaus. This probably resulted from local, stochastic release of neurotransmitters. Plateaus, dislocations, interval waves and wave turbulence arise from a dynamic interplay between natural frequency and coupling in the ICC network. This article is protected by copyright. All rights reserved. This article is protected by copyright. All rights reserved.

The strength and dislocation microstructure evolution in superalloy microcrystals

NASA Astrophysics Data System (ADS)

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

2017-02-01

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

Modeling plastic deformation of post-irradiated copper micro-pillars

NASA Astrophysics Data System (ADS)

Crosby, Tamer; Po, Giacomo; Ghoniem, Nasr M.

2014-12-01

We present here an application of a fundamentally new theoretical framework for description of the simultaneous evolution of radiation damage and plasticity that can describe both in situ and ex situ deformation of structural materials [1]. The theory is based on the variational principle of maximum entropy production rate; with constraints on dislocation climb motion that are imposed by point defect fluxes as a result of irradiation. The developed theory is implemented in a new computational code that facilitates the simulation of irradiated and unirradiated materials alike in a consistent fashion [2]. Discrete Dislocation Dynamics (DDD) computer simulations are presented here for irradiated fcc metals that address the phenomenon of dislocation channel formation in post-irradiated copper. The focus of the simulations is on the role of micro-pillar boundaries and the statistics of dislocation pinning by stacking-fault tetrahedra (SFTs) on the onset of dislocation channel and incipient surface crack formation. The simulations show that the spatial heterogeneity in the distribution of SFTs naturally leads to localized plastic deformation and incipient surface fracture of micro-pillars.

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 enough. Subgrain formation was directly predicted by a new simulation method of dislocation plasticity based on the dynamics of dislocation density functions.

Multiscale Modeling of Inclusions and Precipitation Hardening in Metal Matrix Composites: Application to Advanced High-Strength Steels

DOE Office of Scientific and Technical Information (OSTI.GOV)

Askari, Hesam; Zbib, Hussein M.; Sun, Xin

In this study, the strengthening effect of inclusions and precipitates in metals is investigated within a multiscale approach that utilizes models at various length scales, namely, Molecular Mechanics (MM), discrete Dislocation Dynamics (DD), and an Eigenstrain Inclusion Method (EIM). Particularly, precipitates are modeled as hardsoft particles whose stress fields interact with dislocations. The stress field resulting from the elastic mismatch between the particles and the matrix is accounted for through the EIM. While the MM method is employed for the purpose of developing rules for DD for short range interaction between a single dislocation and an inclusion, the DD methodmore » is used to predict the strength of the composite resulting from the interaction between ensembles of dislocations and particles. As an application to this method, the mechanical behavior of Advanced High Strength Steel (AHSS) is investigated and the results are then compared to the experimental data. The results show that the finely dispersive precipitates can strengthen the material by pinning the dislocations up to a certain shear stress and retarding the recovery, as well as annihilation of dislocations. The DD results show that strengthening due to nano sized particles is a function of the density and size of the precipitates. This size effect is then explained using a mechanistic model developed based on dislocation-particle interaction.« less

Measuring strain and rotation fields at the dislocation core in graphene

NASA Astrophysics Data System (ADS)

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

2015-10-01

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

Subatomic movements of a domain wall in the Peierls potential.

PubMed

Novoselov, K S; Geim, A K; Dubonos, S V; Hill, E W; Grigorieva, I V

2003-12-18

The discrete nature of crystal lattices plays a role in virtually every material property. But it is only when the size of entities hosted by a crystal becomes comparable to the lattice period--as occurs for dislocations, vortices in superconductors and domain walls--that this discreteness is manifest explicitly. The associated phenomena are usually described in terms of a background Peierls 'atomic washboard' energy potential, which was first introduced for the case of dislocation motion in the 1940s. This concept has subsequently been invoked in many situations to describe certain features in the bulk behaviour of materials, but has to date eluded direct detection and experimental scrutiny at a microscopic level. Here we report observations of the motion of a single magnetic domain wall at the scale of the individual peaks and troughs of the atomic energy landscape. Our experiments reveal that domain walls can become trapped between crystalline planes, and that they propagate by distinct jumps that match the lattice periodicity. The jumps between valleys are found to involve unusual dynamics that shed light on the microscopic processes underlying domain-wall propagation. Such observations offer a means for probing experimentally the physics of topological defects in discrete lattices--a field rich in phenomena that have been subject to extensive theoretical study.

Continuous modeling of a grain boundary in MgO and its disclination induced grain-boundary migration mechanism

NASA Astrophysics Data System (ADS)

Cordier, P.; Sun, X.; Taupin, V.; Fressengeas, C.

2016-12-01

Grain boundaries (GBs) are thin material layers where the lattice rotates from one orientation to the next one within a few nanometers. Because they treat these layers as infinitely thin interfaces, large-scale polycrystalline representations fail to describe their structure. Conversely, atomistic representations provide a detailed description of the GBs, but their character remains discrete and not prone to coarse-graining procedures. Continuum descriptions based on kinematic and crystal defect fields defined at interatomic scale are appealing because they can provide smooth and thorough descriptions of GBs, recovering in some sense the atomistic description and potentially serving as a basis for coarse-grained polycrystalline representations. In this work, a crossover between atomistic description and continuous representation of a MgO tilt boundary in polycrystals is set-up to model the periodic arrays of structural units by using dislocation and disclination dipole arrays along GBs. The strain, rotation, curvature, disclination and dislocation density fields are determined in the boundary area by using the discrete atomic positions generated by molecular dynamics simulations. Then, this continuous disclination/dislocation model is used as part of the initial conditions in elasto-plastic continuum mechanics simulations to investigate the shear-coupled boundary migration of tilt boundaries. The present study leads to better understanding of the structure and mechanical architecture of grain boundaries.

Automated identification and indexing of dislocations in crystal interfaces

DOE PAGES

Stukowski, Alexander; Bulatov, Vasily V.; Arsenlis, Athanasios

2012-10-31

Here, we present a computational method for identifying partial and interfacial dislocations in atomistic models of crystals with defects. Our automated algorithm is based on a discrete Burgers circuit integral over the elastic displacement field and is not limited to specific lattices or dislocation types. Dislocations in grain boundaries and other interfaces are identified by mapping atomic bonds from the dislocated interface to an ideal template configuration of the coherent interface to reveal incompatible displacements induced by dislocations and to determine their Burgers vectors. Additionally, the algorithm generates a continuous line representation of each dislocation segment in the crystal andmore » also identifies dislocation junctions.« less

Discrete dislocation plasticity analysis of loading rate-dependent static friction.

PubMed

Song, H; Deshpande, V S; Van der Giessen, E

2016-08-01

From a microscopic point of view, the frictional force associated with the relative sliding of rough surfaces originates from deformation of the material in contact, by adhesion in the contact interface or both. We know that plastic deformation at the size scale of micrometres is not only dependent on the size of the contact, but also on the rate of deformation. Moreover, depending on its physical origin, adhesion can also be size and rate dependent, albeit different from plasticity. We present a two-dimensional model that incorporates both discrete dislocation plasticity inside a face-centred cubic crystal and adhesion in the interface to understand the rate dependence of friction caused by micrometre-size asperities. The friction strength is the outcome of the competition between adhesion and discrete dislocation plasticity. As a function of contact size, the friction strength contains two plateaus: at small contact length [Formula: see text], the onset of sliding is fully controlled by adhesion while for large contact length [Formula: see text], the friction strength approaches the size-independent plastic shear yield strength. The transition regime at intermediate contact size is a result of partial de-cohesion and size-dependent dislocation plasticity, and is determined by dislocation properties, interfacial properties as well as by the loading rate.

Distributional and regularized radiation fields of non-uniformly moving straight dislocations, and elastodynamic Tamm problem

NASA Astrophysics Data System (ADS)

Lazar, Markus; Pellegrini, Yves-Patrick

2016-11-01

This work introduces original explicit solutions for the elastic fields radiated by non-uniformly moving, straight, screw or edge dislocations in an isotropic medium, in the form of time-integral representations in which acceleration-dependent contributions are explicitly separated out. These solutions are obtained by applying an isotropic regularization procedure to distributional expressions of the elastodynamic fields built on the Green tensor of the Navier equation. The obtained regularized field expressions are singularity-free, and depend on the dislocation density rather than on the plastic eigenstrain. They cover non-uniform motion at arbitrary speeds, including faster-than-wave ones. A numerical method of computation is discussed, that rests on discretizing motion along an arbitrary path in the plane transverse to the dislocation, into a succession of time intervals of constant velocity vector over which time-integrated contributions can be obtained in closed form. As a simple illustration, it is applied to the elastodynamic equivalent of the Tamm problem, where fields induced by a dislocation accelerated from rest beyond the longitudinal wave speed, and thereafter put to rest again, are computed. As expected, the proposed expressions produce Mach cones, the dynamic build-up and decay of which is illustrated by means of full-field calculations.

Infrared absorption band in deformed qtz crystals analyzed by combining different microstructural methods

NASA Astrophysics Data System (ADS)

Stunitz, Holger; Thust, Anja; Behrens, Harald; Heilbronner, Renee; Kilian, Ruediger

2016-04-01

Natural single crystals of quartz have been experimentally deformed in two orientations: (1) normal to one prism-plane, (2) In O+ orientation at temperatures of 900 and 1000°C, pressures of 1.0 and 1.5 GPa, and strain rates of ~1 x 10-6s-1. The starting material is milky quartz, consisting of dry quartz (H2O contents of <150 H/106Si) with fluid inclusions (FI). During pressurization many FÍs decrepitate. Cracks heal and small neonate FÍs form, increasing the number of FÍs drastically. During subsequent deformation, the size of FÍs is further reduced (down to ~10 nm). Sample deformation occurs by dominant dislocation glide on selected slip systems, accompanied by some dynamic recovery. Strongly deformed regions show FTIR spectra with a pointed broad absorption band in the ~3400 cm-1 region as a superposition of molecular H2O bands and three discrete absorption bands (at 3367, 3400, and 3434 cm-1). In addition, there is a discrete absorption band at 3585 cm-1, which only occurs in deformed regions. The 3585 cm-1 band is reduced or even disappears after annealing. This band is polarized and represents structurally bound H, its H-content is estimated to be 1-3% of the total H2O-content and appears to be associated with dislocations. The H2O weakening effect in our FI-bearing natural quartz crystals is assigned to the processes of dislocation generation and multiplication at small FÍs. The deformation processes in these crystals represent a recycling of H2O between FÍs, dislocation generation at very small fluid inclusions, incorporation of structurally bound H into dislocation cores, and release of H2O from dislocations back into FÍs during recovery. Cracking and crack healing play an important role in the recycling process and imply a close interrelationship between brittle and crystal plastic deformation. The H2O weakening by this process is of a disequilibrium nature and thus depends on the amount of H2O available.

Water weakening in experimentally deformed milky quartz single crystals

NASA Astrophysics Data System (ADS)

Stunitz, H.; Thust, A.; Kilian, R.; Heilbronner, R.; Behrens, H.; Tarantola, A.; Fitz Gerald, J. D.

2015-12-01

Natural single crystals of quartz have been experimentally deformed in two orientations: (1) normal to one prism-plane, (2) In O+ orientation at temperatures of 900 and 1000°C, pressures of 1.0 and 1.5 GPa, and strain rates of ~1 x 10-6s-1. The starting material is milky quartz, consisting of dry quartz (H2O contents of <150 H/106Si) with fluid inclusions (FI). During pressurization many FI´s decrepitate. Cracks heal and small neonate FI´s form, increasing the number of FI´s drastically. During subsequent deformation, the size of FI´s is further reduced (down to ~10 nm). Sample deformation occurs by dominant dislocation glide on selected slip systems, accompanied by some dynamic recovery. Strongly deformed regions show FTIR spectra with a pointed broad absorption band in the ~3400 cm-1 region as a superposition of molecular H2O bands and three discrete absorption bands (at 3367, 3400, and 3434 cm-1). In addition, there is a discrete absorption band at 3585 cm-1, which only occurs in deformed regions. The 3585 cm-1 band is reduced or even disappears after annealing. This band is polarized and represents structurally bound H, its H-content is estimated to be 1-3% of the total H2O-content and appears to be associated with dislocations. The H2O weakening effect in our FI-bearing natural quartz crystals is assigned to the processes of dislocation generation and multiplication at small FI´s. The deformation processes in these crystals represent a recycling of H2O between FI´s, dislocation generation at very small fluid inclusions, incorporation of structurally bound H into dislocation cores, and release of H2O from dislocations back into FI´s during recovery. Cracking and crack healing play an important role in the recycling process and imply a close interrelationship between brittle and crystal plastic deformation. The H2O weakening by this process is of a disequilibrium nature and thus depends on the amount of H2O available.

A crystal plasticity model for slip in hexagonal close packed metals based on discrete dislocation simulations

NASA Astrophysics Data System (ADS)

Messner, Mark C.; Rhee, Moono; Arsenlis, Athanasios; Barton, Nathan R.

2017-06-01

This work develops a method for calibrating a crystal plasticity model to the results of discrete dislocation (DD) simulations. The crystal model explicitly represents junction formation and annihilation mechanisms and applies these mechanisms to describe hardening in hexagonal close packed metals. The model treats these dislocation mechanisms separately from elastic interactions among populations of dislocations, which the model represents through a conventional strength-interaction matrix. This split between elastic interactions and junction formation mechanisms more accurately reproduces the DD data and results in a multi-scale model that better represents the lower scale physics. The fitting procedure employs concepts of machine learning—feature selection by regularized regression and cross-validation—to develop a robust, physically accurate crystal model. The work also presents a method for ensuring the final, calibrated crystal model respects the physical symmetries of the crystal system. Calibrating the crystal model requires fitting two linear operators: one describing elastic dislocation interactions and another describing junction formation and annihilation dislocation reactions. The structure of these operators in the final, calibrated model reflect the crystal symmetry and slip system geometry of the DD simulations.

A continuum theory of edge dislocations

NASA Astrophysics Data System (ADS)

Berdichevsky, V. L.

2017-09-01

Continuum theory of dislocation aims to describe the behavior of large ensembles of dislocations. This task is far from completion, and, most likely, does not have a "universal solution", which is applicable to any dislocation ensemble. In this regards it is important to have guiding lines set by benchmark cases, where the transition from a discrete set of dislocations to a continuum description is made rigorously. Two such cases have been considered recently: equilibrium of dislocation walls and screw dislocations in beams. In this paper one more case is studied, equilibrium of a large set of 2D edge dislocations placed randomly in a 2D bounded region. The major characteristic of interest is energy of dislocation ensemble, because it determines the structure of continuum equations. The homogenized energy functional is obtained for the periodic dislocation ensembles with a random contents of the periodic cell. Parameters of the periodic structure can change slowly on distances of order of the size of periodic cells. The energy functional is obtained by the variational-asymptotic method. Equilibrium positions are local minima of energy. It is confirmed the earlier assertion that energy density of the system is the sum of elastic energy of averaged elastic strains and microstructure energy, which is elastic energy of the neutralized dislocation system, i.e. the dislocation system placed in a constant dislocation density field making the averaged dislocation density zero. The computation of energy is reduced to solution of a variational cell problem. This problem is solved analytically. The solution is used to investigate stability of simple dislocation arrays, i.e. arrays with one dislocation in the periodic cell. The relations obtained yield two outcomes: First, there is a state parameter of the system, dislocation polarization; averaged stresses affect only dislocation polarization and cannot change other characteristics of the system. Second, the structure of dislocation phase space is strikingly simple. Dislocation phase space is split in a family of subspaces corresponding to constant values of dislocation polarizations; in each equipolarization subspace there are many local minima of energy; for zero external stresses the system is stuck in a local minimum of energy; for non-zero slowly changing external stress, dislocation polarization evolves, while the system moves over local energy minima of equipolarization subspaces. Such a simple picture of dislocation dynamics is due to the presence of two time scales, slow evolution of dislocation polarization and fast motion of the system over local minima of energy. The existence of two time scales is justified for a neutral system of edge dislocations.

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.

Pair Interaction of Dislocations in Two-Dimensional Crystals

NASA Astrophysics Data System (ADS)

Eisenmann, C.; Gasser, U.; Keim, P.; Maret, G.; von Grünberg, H. H.

2005-10-01

The pair interaction between crystal dislocations is systematically explored by analyzing particle trajectories of two-dimensional colloidal crystals measured by video microscopy. The resulting pair energies are compared to Monte Carlo data and to predictions derived from the standard Hamiltonian of the elastic theory of dislocations. Good agreement is found with respect to the distance and temperature dependence of the interaction potential, but not regarding the angle dependence where discrete lattice effects become important. Our results on the whole confirm that the dislocation Hamiltonian allows a quantitative understanding of the formation and interaction energies of dislocations in two-dimensional crystals.

Column-by-column observation of dislocation motion in CdTe: Dynamic scanning transmission electron microscopy

NASA Astrophysics Data System (ADS)

Li, Chen; Zhang, Yu-Yang; Pennycook, Timothy J.; Wu, Yelong; Lupini, Andrew R.; Paudel, Naba; Pantelides, Sokrates T.; Yan, Yanfa; Pennycook, Stephen J.

2016-10-01

The dynamics of partial dislocations in CdTe have been observed at the atomic scale using aberration-corrected scanning transmission electron microscopy (STEM), allowing the mobility of different dislocations to be directly compared: Cd-core Shockley partial dislocations are more mobile than Te-core partials, and dislocation cores with unpaired columns have higher mobility than those without unpaired columns. The dynamic imaging also provides insight into the process by which the dislocations glide. Dislocations with dangling bonds on unpaired columns are found to be more mobile because the dangling bonds mediate the bond exchanges required for the dislocations to move. Furthermore, a screw dislocation has been resolved to dissociate into a Shockley partial-dislocation pair along two different directions, revealing a way for the screw dislocation to glide in the material. The results show that dynamic STEM imaging has the potential to uncover the details of dislocation motion not easily accessible by other means.

Continuum mechanics and thermodynamics in the Hamilton and the Godunov-type formulations

NASA Astrophysics Data System (ADS)

Peshkov, Ilya; Pavelka, Michal; Romenski, Evgeniy; Grmela, Miroslav

2018-01-01

Continuum mechanics with dislocations, with the Cattaneo-type heat conduction, with mass transfer, and with electromagnetic fields is put into the Hamiltonian form and into the form of the Godunov-type system of the first-order, symmetric hyperbolic partial differential equations (SHTC equations). The compatibility with thermodynamics of the time reversible part of the governing equations is mathematically expressed in the former formulation as degeneracy of the Hamiltonian structure and in the latter formulation as the existence of a companion conservation law. In both formulations the time irreversible part represents gradient dynamics. The Godunov-type formulation brings the mathematical rigor (the local well posedness of the Cauchy initial value problem) and the possibility to discretize while keeping the physical content of the governing equations (the Godunov finite volume discretization).

Plastic strain is a mixture of avalanches and quasireversible deformations: Study of various sizes

NASA Astrophysics Data System (ADS)

Szabó, Péter; Ispánovity, Péter Dusán; Groma, István

2015-02-01

The size dependence of plastic flow is studied by discrete dislocation dynamical simulations of systems with various amounts of interacting dislocations while the stress is slowly increased. The regions between avalanches in the individual stress curves as functions of the plastic strain were found to be nearly linear and reversible where the plastic deformation obeys an effective equation of motion with a nearly linear force. For small plastic deformation, the mean values of the stress-strain curves obey a power law over two decades. Here and for somewhat larger plastic deformations, the mean stress-strain curves converge for larger sizes, while their variances shrink, both indicating the existence of a thermodynamical limit. The converging averages decrease with increasing size, in accordance with size effects from experiments. For large plastic deformations, where steady flow sets in, the thermodynamical limit was not realized in this model system.

Field Dislocation Mechanics for heterogeneous elastic materials: A numerical spectral approach

DOE Office of Scientific and Technical Information (OSTI.GOV)

Djaka, Komlan Senam; Villani, Aurelien; Taupin, Vincent

Spectral methods using Fast Fourier Transform (FFT) algorithms have recently seen a surge in interest in the mechanics of materials community. The present work addresses the critical question of determining accurate local mechanical fields using FFT methods without artificial fluctuations arising from materials and defects induced discontinuities. Precisely, this work introduces a numerical approach based on intrinsic discrete Fourier transforms for the simultaneous treatment of material discontinuities arising from the presence of dislocations and from elastic stiffness heterogeneities. To this end, the elasto-static equations of the field dislocation mechanics theory for periodic heterogeneous materials are numerically solved with FFT inmore » the case of dislocations in proximity of inclusions of varying stiffness. An optimal intrinsic discrete Fourier transform method is sought based on two distinct schemes. A centered finite difference scheme for differential rules are used for numerically solving the Poisson-type equation in the Fourier space, while centered finite differences on a rotated grid is chosen for the computation of the modified Fourier–Green’s operator associated with the Lippmann–Schwinger-type equation. By comparing different methods with analytical solutions for an edge dislocation in a composite material, it is found that the present spectral method is accurate, devoid of any numerical oscillation, and efficient even for an infinite phase elastic contrast like a hole embedded in a matrix containing a dislocation. The present FFT method is then used to simulate physical cases such as the elastic fields of dislocation dipoles located near the matrix/inclusion interface in a 2D composite material and the ones due to dislocation loop distributions surrounding cubic inclusions in 3D composite material. In these configurations, the spectral method allows investigating accurately the elastic interactions and image stresses due to dislocation fields in the presence of elastic inhomogeneities.« less

Field Dislocation Mechanics for heterogeneous elastic materials: A numerical spectral approach

DOE PAGES

Djaka, Komlan Senam; Villani, Aurelien; Taupin, Vincent; ...

2017-03-01

Spectral methods using Fast Fourier Transform (FFT) algorithms have recently seen a surge in interest in the mechanics of materials community. The present work addresses the critical question of determining accurate local mechanical fields using FFT methods without artificial fluctuations arising from materials and defects induced discontinuities. Precisely, this work introduces a numerical approach based on intrinsic discrete Fourier transforms for the simultaneous treatment of material discontinuities arising from the presence of dislocations and from elastic stiffness heterogeneities. To this end, the elasto-static equations of the field dislocation mechanics theory for periodic heterogeneous materials are numerically solved with FFT inmore » the case of dislocations in proximity of inclusions of varying stiffness. An optimal intrinsic discrete Fourier transform method is sought based on two distinct schemes. A centered finite difference scheme for differential rules are used for numerically solving the Poisson-type equation in the Fourier space, while centered finite differences on a rotated grid is chosen for the computation of the modified Fourier–Green’s operator associated with the Lippmann–Schwinger-type equation. By comparing different methods with analytical solutions for an edge dislocation in a composite material, it is found that the present spectral method is accurate, devoid of any numerical oscillation, and efficient even for an infinite phase elastic contrast like a hole embedded in a matrix containing a dislocation. The present FFT method is then used to simulate physical cases such as the elastic fields of dislocation dipoles located near the matrix/inclusion interface in a 2D composite material and the ones due to dislocation loop distributions surrounding cubic inclusions in 3D composite material. In these configurations, the spectral method allows investigating accurately the elastic interactions and image stresses due to dislocation fields in the presence of elastic inhomogeneities.« less

Ultrasonic influence on evolution of disordered dislocation structures

NASA Astrophysics Data System (ADS)

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

2017-12-01

Evolution of disordered dislocation structures under ultrasonic influence is studied in a model two-dimensional grain within the discrete-dislocation approach. Non-equilibrium grain boundary state is mimicked by a mesodefect located at the corners of the grain, stress field of which is described by that of a wedge junction disclination quadrupole. Significant rearrangement related to gliding of lattice dislocations towards the grain boundaries is found, which results in a noticeable reduction of internal stress fields and cancel of disclination quadrupole. The process of dislocation structure evolution passes through two stages: rapid and slow. The main dislocation rearrangement occurs during the first stage. Reduction of internal stress fields is associated with the number of dislocations entered into the grain boundaries. The change of misorientation angle due to lattice dislocations absorbed by the grain boundaries is evaluated. Amplitude of ultrasonic treatment significantly influences the relaxation of dislocation structure. Preliminary elastic relaxation of dislocation structure does not affect substantially the results of the following ultrasonic treatment. Substantial grain size dependence of relaxation of disordered dislocation systems is found. Simulation results are consistent with experimental data.

Interaction of 〈1 0 0〉 dislocation loops with dislocations studied by dislocation dynamics in α-iron

NASA Astrophysics Data System (ADS)

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

2015-05-01

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

Generalized continuum modeling of scale-dependent crystalline plasticity

NASA Astrophysics Data System (ADS)

Mayeur, Jason R.

The use of metallic material systems (e.g. pure metals, alloys, metal matrix composites) in a wide range of engineering applications from medical devices to electronic components to automobiles continues to motivate the development of improved constitutive models to meet increased performance demands while minimizing cost. Emerging technologies often incorporate materials in which the dominant microstructural features have characteristic dimensions reaching into the submicron and nanometer regime. Metals comprised of such fine microstructures often exhibit unique and size-dependent mechanical response, and classical approaches to constitutive model development at engineering (continuum) scales, being local in nature, are inadequate for describing such behavior. Therefore, traditional modeling frameworks must be augmented and/or reformulated to account for such phenomena. Crystal plasticity constitutive models have proven quite capable of capturing first-order microstructural effects such as grain orientation (elastic/plastic anisotropy), grain morphology, phase distribution, etc. on the deformation behavior of both single and polycrystals, yet suffer from the same limitations as other local continuum theories with regard to capturing scale-dependent mechanical response. This research is focused on the development, numerical implementation, and application of a generalized (nonlocal) theory of single crystal plasticity capable of describing the scale-dependent mechanical response of both single and polycrystalline metals that arises as a result of heterogeneous deformation. This research developed a dislocation-based theory of micropolar single crystal plasticity. The majority of nonlocal crystal plasticity theories are predicated on the connection between gradients of slip and geometrically necessary dislocations. Due to the diversity of existing nonlocal crystal plasticity theories, a review, summary, and comparison of representative model classes is presented in Chapter 2 from a unified dislocation-based perspective. The discussion of the continuum crystal plasticity theories is prefaced by a brief review of discrete dislocation plasticity, which facilitates the comparison of certain model aspects and also serves as a reference for latter segments of the research which make connection to this constitutive description. Chapter 2 has utility not only as a literature review, but also as a synthesis and analysis of competing and alternative nonlocal crystal plasticity modeling strategies from a common viewpoint. The micropolar theory of single crystal plasticity is presented in Chapter 3. Two different types of flow criteria are considered - the so-called single and multicriterion theories, and several variations of the dislocation-based strength models appropriate for each theory are presented and discussed. The numerical implementation of the two-dimensional version of the constitutive theory is given in Chapter 4. A user element subroutine for the implicit commercial finite element code Abaqus/Standard is developed and validated through the solution of initial-boundary value problems with closed-form solutions. Convergent behavior of the subroutine is also demonstrated for an initial-boundary value problem exhibiting strain localization. In Chapter 5, the models are employed to solve several standard initial-boundary value problems for heterogeneously deforming single crystals including simple shearing of a semi-infinite constrained thin film, pure bending of thin films, and simple shearing of a metal matrix composite with elastic inclusions. The simulation results are compared to those obtained from the solution of equivalent boundary value problems using discrete dislocation dynamics and alternative generalized crystal plasticity theories. Comparison and calibration with respect to the former provides guidance in the specification of non-traditional material parameters that arise in the model formulation and demonstrates its effectiveness at capturing the heterogeneous deformation fields and size-dependent mechanical behavior predicted by a finer scale constitutive description. Finally, in Chapter 6, the models are applied to simulate the deformation behavior of small polycrystalline ensembles. Several grain boundary constitutive descriptions are explored and the response characteristics are analyzed with respect to experimental observations as well as results obtained from discrete dislocation dynamics and alternative nonlocal crystal plasticity theories. Particular attention is focused on how the various grain boundary descriptions serve to either locally concentrate or diffuse deformation heterogeneity as a function of grain size.

A dislocation-based crystal plasticity framework for dynamic ductile failure of single crystals

DOE PAGES

Nguyen, Thao; Luscher, D. J.; Wilkerson, J. W.

2017-08-02

We developed a framework for dislocation-based viscoplasticity and dynamic ductile failure to model high strain rate deformation and damage in single crystals. The rate-dependence of the crystal plasticity formulation is based on the physics of relativistic dislocation kinetics suited for extremely high strain rates. The damage evolution is based on the dynamics of void growth, which are governed by both micro-inertia as well as dislocation kinetics and dislocation substructure evolution. Furthermore, an averaging scheme is proposed in order to approximate the evolution of the dislocation substructure in both the macroscale as well as its spatial distribution at the microscale. Inmore » addition, a concept of a single equivalent dislocation density that effectively captures the collective influence of dislocation density on all active slip systems is proposed here. Together, these concepts and approximations enable the use of semi-analytic solutions for void growth dynamics developed in [J. Wilkerson and K. Ramesh. A dynamic void growth model governed by dislocation kinetics. J. Mech. Phys. Solids, 70:262–280, 2014.], which greatly reduce the computational overhead that would otherwise be required. The resulting homogenized framework has been implemented into a commercially available finite element package, and a validation study against a suite of direct numerical simulations was carried out.« less

The Peierls stress of the moving [Formula: see text] screw dislocation in Ta.

PubMed

Liu, Ruiping; Wang, Shaofeng; Wu, Xiaozhi

2009-08-26

The Peierls stress of the moving [Formula: see text] screw dislocation with a planar and non-dissociated core structure in Ta has been calculated. The elastic strain energy which is associated with the discrete effect of the lattice and ignored in classical Peierls-Nabarro (P-N) theory has been taken into account in calculating the Peierls stress, and it can make the Peierls stress become smaller. The Peierls stress we obtain is very close to the experimental data. As shown in the numerical calculations and atomistic simulations, the core structure of the screw dislocation undergoes significant changes under the explicit stress before the screw dislocation moves. Moreover, the mechanism of the screw dislocation is revealed by our results and the experimental data that the screw dislocation retracts its extension in three {110} planes and transforms its dissociated core structure into a planar configuration. Therefore, the core structure of the moving [Formula: see text] screw dislocation in Ta is proposed to be planar.

Modeling and Simulation of Nanoindentation

NASA Astrophysics Data System (ADS)

Huang, Sixie; Zhou, Caizhi

2017-11-01

Nanoindentation is a hardness test method applied to small volumes of material which can provide some unique effects and spark many related research activities. To fully understand the phenomena observed during nanoindentation tests, modeling and simulation methods have been developed to predict the mechanical response of materials during nanoindentation. However, challenges remain with those computational approaches, because of their length scale, predictive capability, and accuracy. This article reviews recent progress and challenges for modeling and simulation of nanoindentation, including an overview of molecular dynamics, the quasicontinuum method, discrete dislocation dynamics, and the crystal plasticity finite element method, and discusses how to integrate multiscale modeling approaches seamlessly with experimental studies to understand the length-scale effects and microstructure evolution during nanoindentation tests, creating a unique opportunity to establish new calibration procedures for the nanoindentation technique.

Role Of Impurities On Deformation Of HCP Crystal: A Multi-Scale Approach

NASA Astrophysics Data System (ADS)

Bhatia, Mehul Anoopkumar

Commercially pure (CP) and extra low interstitial (ELI) grade Ti-alloys present excellent corrosion resistance, lightweight, and formability making them attractive materials for expanded use in transportation and medical applications. However, the strength and toughness of CP titanium are affected by relatively small variations in their impurity/solute content (IC), e.g., O, Al, and V. This increase in strength is due to the fact that the solute either increases the critical stress required for the prismatic slip systems ({10- 10}) or activates another slip system ((0001), {10-11}). In particular, solute additions such as O can effectively strengthen the alloy but with an attendant loss in ductility by changing the behavior from wavy (cross slip) to planar nature. In order to understand the underlying behavior of strengthening by solutes, it is important to understand the atomic scale mechanism. This dissertation aims to address this knowledge gap through a synergistic combination of density functional theory (DFT) and molecular dynamics. Further, due to the long-range strain fields of the dislocations and the periodicity of the DFT simulation cells, it is difficult to apply ab initio simulations to study the dislocation core structure. To alleviate this issue we developed a multiscale quantum mechanics/molecular mechanics approach (QM/MM) to study the dislocation core. We use the developed QM/MM method to study the pipe diffusion along a prismatic edge dislocation core. Complementary to the atomistic simulations, the Semi-discrete Variational Peierls-Nabarro model (SVPN) was also used to analyze the dislocation core structure and mobility. The chemical interaction between the solute/impurity and the dislocation core is captured by the so-called generalized stacking fault energy (GSFE) surface which was determined from DFT-VASP calculations. By taking the chemical interaction into consideration the SVPN model can predict the dislocation core structure and mobility in the presence and absence of the solute/impurity and thus reveal the effect of impurity/solute on the softening/hardening behavior in alpha-Ti. Finally, to study the interaction of the dislocation core with other planar defects such as grain boundaries (GB), we develop an automated method to theoretically generate GBs in HCP type materials.

A contribution to the modeling of metal plasticity and fracture: From continuum to discrete descriptions

NASA Astrophysics Data System (ADS)

Keralavarma, Shyam Mohan

The objective of this dissertation is to further the understanding of inelastic behavior in metallic materials. Despite the increasing use of polymeric composites in aircraft structures, high specific strength metals continue to be used in key components such as airframe, fuselage, wings, landing gear and hot engine parts. Design of metallic structures subjected to thermomechanical extremes in aerospace, automotive and nuclear applications requires consideration of the plasticity, creep and fracture behavior of these materials. Consideration of inelasticity and damage processes is also important in the design of metallic components used in functional applications such as thin films, flexible electronics and micro electro mechanical systems. Fracture mechanics has been largely successful in modeling damage and failure phenomena in a host of engineering materials. In the context of ductile metals, the Gurson void growth model remains one of the most successful and widely used models. However, some well documented limitations of the model in quantitative prediction of the fracture strains and failure modes at low triaxialities may be traceable to the limited representation of the damage microstructure in the model. In the first part of this dissertation, we develop an extended continuum model of void growth that takes into account details of the material microstructure such as the texture of the plastically deforming matrix and the evolution of the void shape. The need for such an extension is motivated by a detailed investigation of the effects of the two types of anisotropy on the materials' effective response using finite element analysis. The model is derived using the Hill--Mandel homogenization theory and an approximate limit analysis of a porous representative volume element. Comparisons with several numerical studies are presented towards a partial validation of the analytical model. Inelastic phenomena such as plasticity and creep result from the collective behavior of a large number of nano and micro scale defects such as dislocations, vacancies and grain boundaries. Continuum models relate macroscopically observable quantities such as stress and strain by coarse graining the discrete defect microstructure. While continuum models provide a good approximation for the effective behavior of bulk materials, several deviations have been observed in experiments at small scales such as an intrinsic size dependence of the material strength. Discrete dislocation dynamics (DD) is a mesoscale method for obtaining the mechanical response of a material by direct simulation of the motion and interactions of dislocations. The model incorporates an intrinsic length scale in the dislocation Burgers vector and potentially allows for size dependent mechanical behavior to emerge naturally from the dynamics of the dislocation ensemble. In the second part of this dissertation, a simplified twodimensional DD model is employed to study several phenomena of practical interest such as strain hardening under homogeneous deformation, growth of microvoids in a crystalline matrix and creep of single crystals at elevated temperatures. These studies have been enabled by several recent enhancements to the existing two-dimensional DD framework described in Chapter V. The main contributions from this research are: (i) development of a fully anisotropic continuum model of void growth for use in ductile fracture simulations and (ii) enhancing the capabilities of an existing two-dimensional DD framework for large scale simulations in complex domains and at elevated temperatures.

Ultrasonic Study of Dislocation Dynamics in Lithium -

NASA Astrophysics Data System (ADS)

Han, Myeong-Deok

1987-09-01

Experimental studies of dislocation dynamics in LiF single crystals, using ultrasonic techniques combined with dynamic loading, were performed to investigate the time evolution of the plastic deformation process under a short stress pulse at room temperature, and the temperature dependence of the dislocation damping mechanism in the temperature range 25 - 300(DEGREES)K. From the former, the time dependence of the ultrasonic attenuation was understood as resulting from dislocation multiplication followed by the evolution of mobile dislocations to immobile ones under large stress. From the latter, the temperature dependence of the ultrasonic attenuation was interpreted as due to the motion of the dislocation loops overcoming the periodic Peierls potential barrier in a manner analogous to the motion of a thermalized sine-Gordon chain under a small stress. The Peierls stress obtained from the experimental results by application of Seeger's relaxation model with exponential dislocation length distribution was 4.26MPa, which is consistent with the lowest stress for the linear relation between the dislocation velocity and stress observed by Flinn and Tinder.

Initial dislocation structure and dynamic dislocation multiplication in Mo single crystals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hsiung, L M; Lassila, D H

Initial dislocation structure in annealed high-purity Mo single crystals and deformation substructure in a crystal subjected to 1% compression have been examined and studied in order to investigate dislocation multiplication mechanisms in the early stages of plastic deformation. The initial dislocation density is in a range of 10{sup 6} {approx} 10{sup 7} cm{sup -2}, and the dislocation structure is found to contain many grown-in superjogs along dislocation lines. The dislocation density increases to a range of 10{sup 8} {approx} 10{sup 9} cm{sup -2}, and the average jog height is also found to increase after compressing for a total strain ofmore » 1%. It is proposed that the preexisting jogged screw dislocations can act as (multiple) dislocation multiplication sources when deformed under quasi-static conditions. Both the jog height and length of link segment (between jogs) can increase by stress-induced jog coalescence, which takes place via the lateral migration (drift) of superjogs driven by unbalanced line-tension partials acting on link segments of unequal lengths. Applied shear stress begins to push each link segment to precede dislocation multiplication when link length and jog height are greater than critical lengths. This dynamic dislocation multiplication source is subsequently verified by direct simulations of dislocation dynamics under stress to be crucial in the early stages of plastic deformation in Mo single crystals.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nguyen, Thao; Luscher, D. J.; Wilkerson, J. W.

We developed a framework for dislocation-based viscoplasticity and dynamic ductile failure to model high strain rate deformation and damage in single crystals. The rate-dependence of the crystal plasticity formulation is based on the physics of relativistic dislocation kinetics suited for extremely high strain rates. The damage evolution is based on the dynamics of void growth, which are governed by both micro-inertia as well as dislocation kinetics and dislocation substructure evolution. Furthermore, an averaging scheme is proposed in order to approximate the evolution of the dislocation substructure in both the macroscale as well as its spatial distribution at the microscale. Inmore » addition, a concept of a single equivalent dislocation density that effectively captures the collective influence of dislocation density on all active slip systems is proposed here. Together, these concepts and approximations enable the use of semi-analytic solutions for void growth dynamics developed in [J. Wilkerson and K. Ramesh. A dynamic void growth model governed by dislocation kinetics. J. Mech. Phys. Solids, 70:262–280, 2014.], which greatly reduce the computational overhead that would otherwise be required. The resulting homogenized framework has been implemented into a commercially available finite element package, and a validation study against a suite of direct numerical simulations was carried out.« less

A dislocation-based crystal plasticity framework for dynamic ductile failure of single crystals

NASA Astrophysics Data System (ADS)

Nguyen, Thao; Luscher, D. J.; Wilkerson, J. W.

2017-11-01

A framework for dislocation-based viscoplasticity and dynamic ductile failure has been developed to model high strain rate deformation and damage in single crystals. The rate-dependence of the crystal plasticity formulation is based on the physics of relativistic dislocation kinetics suited for extremely high strain rates. The damage evolution is based on the dynamics of void growth, which are governed by both micro-inertia as well as dislocation kinetics and dislocation substructure evolution. An averaging scheme is proposed in order to approximate the evolution of the dislocation substructure in both the macroscale as well as its spatial distribution at the microscale. Additionally, a concept of a single equivalent dislocation density that effectively captures the collective influence of dislocation density on all active slip systems is proposed here. Together, these concepts and approximations enable the use of semi-analytic solutions for void growth dynamics developed in (Wilkerson and Ramesh, 2014), which greatly reduce the computational overhead that would otherwise be required. The resulting homogenized framework has been implemented into a commercially available finite element package, and a validation study against a suite of direct numerical simulations was carried out.

Dislocation-induced stress in polycrystalline materials: mesoscopic simulations in the dislocation density formalism

NASA Astrophysics Data System (ADS)

Berkov, D. V.; Gorn, N. L.

2018-06-01

In this paper we present a simple and effective numerical method which allows a fast Fourier transformation-based evaluation of stress generated by dislocations with arbitrary directions and Burgers vectors if the (site-dependent) dislocation density is known. Our method allows the evaluation of the dislocation stress using a rectangular grid with shape-anisotropic discretization cells without employing higher multipole moments of the dislocation interaction coefficients. Using the proposed method, we first simulate the stress created by relatively simple non-homogeneous distributions of vertical edge and so-called ‘mixed’ dislocations in a disk-shaped sample, which is necessary to understand the dislocation behavior in more complicated systems. The main part of our research is devoted to the stress distribution in polycrystalline layers with the dislocation density rapidly varying with the distance to the layer bottom. Considering GaN as a typical example of such systems, we investigate dislocation-induced stress for edge and mixed dislocations, having random orientations of Burgers vectors among crystal grains. We show that the rapid decay of the dislocation density leads to many highly non-trivial features of the stress distributions in such layers and study in detail the dependence of these features on the average grain size. Finally we develop an analytical approach which allows us to predict the evolution of the stress variance with the grain size and compare analytical predictions with numerical results.

Structure of screw dislocation core in Ta at high pressure

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Shaofeng, E-mail: sfwang@cqu.edu.cn; Jiang, Na; Wang, Rui

2014-03-07

The core structure and Peierls stress of the 1/2 〈111〉(110) screw dislocation in Ta have been investigated theoretically using the modified Peierls–Nabarro theory that takes into account the discreteness effect of crystal. The lattice constants, the elastic properties, and the generalized-stacking-fault energy(γ-surface) under the different pressures have been calculated from the electron density functional theory. The core structure of dislocation is determined by the modified Peierls equation, and the Peierls stress is evaluated from the dislocation energy that varies periodically as dislocation moves. The results show the core width and Peierls stress in Ta are weakly dependent of the pressuremore » up to 100 GPa when the length and stress are measured separately by the Burgers vector b and shear modulus μ. This indicates that core structure is approximately scaling invariant for the screw dislocation in Ta. The scaled plasticity of Ta changes little in high pressure environment.« less

Laser shock microforming of aluminum foil with fs laser

NASA Astrophysics Data System (ADS)

Ye, Yunxia; Feng, Yayun; Xuan, Ting; Hua, Xijun; Hua, Yinqun

2014-12-01

Laser shock microforming of Aluminum(Al) foil through fs laser has been researched in this paper. The influences of confining layer, clamping method and impact times on induced dent depths were investigated experimentally. Microstructure of fs laser shock forming Al foil was observed through Transmission electron microscopy (TEM). Under the condition of tightly clamping, the dent depths increase with impact times and finally tend to saturating. Another new confining layer, the main component of which is polypropylene, was applied and the confining effect of it is better because of its higher impedance. TEM results show that dislocation is one of the main deformation mechanisms of fs laser shock forming Al foil. Specially, most of dislocations exist in the form of short and discrete dislocation lines. Parallel straight dislocation slip line also were observed. We analyzed that these unique dislocation arrangements are due to fs laser-induced ultra high strain rate.

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

PubMed Central

Ishii, Akio; Li, Ju; Ogata, Shigenobu

2013-01-01

Dislocation pipe diffusion seems to be a well-established phenomenon. Here we demonstrate an unexpected effect, that the migration of interstitials such as carbon in iron may be accelerated not in the dislocation line direction , but in a conjugate diffusion direction. This accelerated random walk arises from a simple crystallographic channeling effect. is a function of the Burgers vector b, but not , thus a dislocation loop possesses the same everywhere. Using molecular dynamics and accelerated dynamics simulations, we further show that such dislocation-core-coupled carbon diffusion in iron has temperature-dependent activation enthalpy like a fragile glass. The 71° mixed dislocation is the only case in which we see straightforward pipe diffusion that does not depend on dislocation mobility. PMID:23593255

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

PubMed

Ishii, Akio; Li, Ju; Ogata, Shigenobu

2013-01-01

Dislocation pipe diffusion seems to be a well-established phenomenon. Here we demonstrate an unexpected effect, that the migration of interstitials such as carbon in iron may be accelerated not in the dislocation line direction ξ, but in a conjugate diffusion direction. This accelerated random walk arises from a simple crystallographic channeling effect. c is a function of the Burgers vector b, but not ξ, thus a dislocation loop possesses the same everywhere. Using molecular dynamics and accelerated dynamics simulations, we further show that such dislocation-core-coupled carbon diffusion in iron has temperature-dependent activation enthalpy like a fragile glass. The 71° mixed dislocation is the only case in which we see straightforward pipe diffusion that does not depend on dislocation mobility.

Dwell fatigue in two Ti alloys: An integrated crystal plasticity and discrete dislocation study

NASA Astrophysics Data System (ADS)

Zheng, Zebang; Balint, Daniel S.; Dunne, Fionn P. E.

2016-11-01

It is a well known and important problem in the aircraft engine industry that alloy Ti-6242 shows a significant reduction in fatigue life, termed dwell debit, if a stress dwell is included in the fatigue cycle, whereas Ti-6246 does not; the mechanistic explanation for the differing dwell debit of these alloys has remained elusive for decades. In this work, crystal plasticity modelling has been utilised to extract the thermal activation energies for pinned dislocation escape for both Ti alloys based on independent experimental data. This then allows the markedly different cold creep responses of the two alloys to be captured accurately and demonstrates why the observed near-identical rate sensitivity under non-dwell loading is entirely consistent with the dwell behaviour. The activation energies determined are then utilised within a recently developed thermally-activated discrete dislocation plasticity model to predict the strain rate sensitivities of the two alloys associated with nano-indentation into basal and prism planes. It is shown that Ti-6242 experiences a strong crystallographic orientation-dependent rate sensitivity while Ti-6246 does not which is shown to agree with recently published independent measurements; the dependence of rate sensitivity on indentation slip plane is also well captured. The thermally-activated discrete dislocation plasticity model shows that the incorporation of a stress dwell in fatigue loading leads to remarkable stress redistribution from soft to hard grains in the classical cold dwell fatigue rogue grain combination in alloy Ti-6242, but that no such load shedding occurs in alloy Ti-6246. The key property controlling the behaviour is the time constant of the thermal activation process relative to that of the loading. This work provides the first mechanistic basis to explain why alloy Ti-6242 shows a dwell debit but Ti-6246 does not.

Discrete Dislocation Modeling of Fatigue

NASA Astrophysics Data System (ADS)

Needleman, Alan

2004-03-01

In joint work with V.S. Deshpande of Cambridge University and E. Van der Giessen of the University of Groningen a framework has been developed for the analysis of crack growth under cyclic loading conditions where plastic flow arises from the motion of large numbers of discrete dislocations and the fracture properties are embedded in a cohesive surface constitutive relation. The material model is independent of the presence of a crack and the only distinction between an analysis of monotonic crack growth and fatigue crack growth is that in fatigue the remote loading is specified to be an oscillating function of time. Thus, a basic question is: within this framework, do cracks grow at a lower driving force under cyclic loading than under monotonic loading, and if so, what features of fatigue crack growth emerge? Fatigue does emerge from the calculations as a consequence of the evolution of internal stresses associated with the irreversibility of the dislocation motion. A fatigue threshold, Paris law behavior, striations and the accelerated growth of short cracks are outcomes of the simulations. Also, scaling predictions obtained for the fatigue threshold and the fatigue crack growth rate are discussed.

Dynamic phases, pinning, and pattern formation for driven dislocation assemblies

DOE PAGES

Zhou, Caizhi; Reichhardt, Charles; Olson Reichhardt, Cynthia J.; ...

2015-01-23

We examine driven dislocation assemblies and show that they can exhibit a set of dynamical phases remarkably similar to those of driven systems with quenched disorder such as vortices in superconductors, magnetic domain walls, and charge density wave materials. These phases include pinned-jammed, fluctuating, and dynamically ordered states, and each produces distinct dislocation patterns as well as specific features in the noise fluctuations and transport properties. Lastly, our work suggests that many of the results established for systems with quenched disorder undergoing plastic depinning transitions can be applied to dislocation systems, providing a new approach for understanding pattern formation andmore » dynamics in these systems.« less

Athermal Mechanisms of Size-Dependent Crystal Flow Gleaned from Three-Dimensional Discrete Dislocation Simulations

DTIC Science & Technology

2008-01-01

Sevillano, et. al . directly developed a definition of the single-slip glide-resistance correlation length, 10//5.8 o  , from 2d simulations of single...dislocation percolation through point-obstacle fields [35, 36]. Subsequently, predictions for the size- dependence of * from Gil Sevillano, et. al ...Sevillano, et. al ., and microcrystal deformation experiments was perhaps fortuitous, significant merit remains within their treatment. The more general

Dislocation dynamics in hexagonal close-packed crystals

DOE PAGES

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

2016-04-14

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

The core structure and recombination energy of a copper screw dislocation: a Peierls study

NASA Astrophysics Data System (ADS)

Szajewski, B. A.; Hunter, A.; Beyerlein, I. J.

2017-09-01

The recombination process of dislocations is central to cross-slip, and transmission through ?3 grain boundaries among other fundamental plastic deformation processes. Despite its importance, a detailed mechanistic understanding remains lacking. We apply a continuous dislocation model, inspired by Peierls and Nabarro, complete with an ab-initio computed ?-surface and continuous units of infinitesimal dislocation slip, towards computing the stress-dependent recombination path of both an isotropic and anisotropic Cu screw dislocation. Under no applied stress, our model reproduces the stacking fault width between Shockley partial dislocations as predicted by discrete linear elasticity. Upon application of a compressive Escaig stress, the two partial dislocations coalesce to a separation of ??. Upon increased loading the edge components of each partial dislocation recede, leaving behind a spread Peierls screw dislocation, indicating the recombined state. We demonstrate that the critical stress required to achieve the recombined state is independent of the shear modulus. Rather the critical recombination stress depends on an energy difference between an unstable fault energy (?) and the intrinsic stacking fault energy (?-?). We report recombination energies of ?W = 0.168 eV/Å and ?W = 0.084 eV/Å, respectively, for the Cu screw dislocation within isotropic and anisotropic media. We develop an analytic model which provides insight into our simulation results which compare favourably with other (similar) models.

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.

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.

Review: mechanical behavior of metal/ceramic interfaces in nanolayered composites—experiments and modeling

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Nan; Liu, Xiang-Yang

In this study, recent experimental and modeling studies in nanolayered metal/ceramic composites are reviewed, with focus on the mechanical behaviors of metal/nitrides interfaces. The experimental and modeling studies of the slip systems in bulk TiN are reviewed first. Then, the experimental studies of interfaces, including co-deformation mechanism by micropillar compression tests, in situ TEM straining tests for the dynamic process of the co-deformation, thickness-dependent fracture behavior, and interrelationship among the interfacial bonding, microstructure, and mechanical response, are reviewed for the specific material systems of Al/TiN and Cu/TiN multilayers at nanoscale. The modeling studies reviewed cover first-principles density functional theory-based modeling,more » atomistic molecular dynamics simulations, and mesoscale modeling of nanolayered composites using discrete dislocation dynamics. The phase transformation between zinc-blende and wurtzite AlN phases in Al/AlN multilayers at nanoscale is also reviewed. Finally, a summary and perspective of possible research directions and challenges are given.« less

Review: mechanical behavior of metal/ceramic interfaces in nanolayered composites—experiments and modeling

DOE PAGES

Li, Nan; Liu, Xiang-Yang

2017-11-03

In this study, recent experimental and modeling studies in nanolayered metal/ceramic composites are reviewed, with focus on the mechanical behaviors of metal/nitrides interfaces. The experimental and modeling studies of the slip systems in bulk TiN are reviewed first. Then, the experimental studies of interfaces, including co-deformation mechanism by micropillar compression tests, in situ TEM straining tests for the dynamic process of the co-deformation, thickness-dependent fracture behavior, and interrelationship among the interfacial bonding, microstructure, and mechanical response, are reviewed for the specific material systems of Al/TiN and Cu/TiN multilayers at nanoscale. The modeling studies reviewed cover first-principles density functional theory-based modeling,more » atomistic molecular dynamics simulations, and mesoscale modeling of nanolayered composites using discrete dislocation dynamics. The phase transformation between zinc-blende and wurtzite AlN phases in Al/AlN multilayers at nanoscale is also reviewed. Finally, a summary and perspective of possible research directions and challenges are given.« less

Multi-scale modeling of irradiation effects in spallation neutron source materials

NASA Astrophysics Data System (ADS)

Yoshiie, T.; Ito, T.; Iwase, H.; Kaneko, Y.; Kawai, M.; Kishida, I.; Kunieda, S.; Sato, K.; Shimakawa, S.; Shimizu, F.; Hashimoto, S.; Hashimoto, N.; Fukahori, T.; Watanabe, Y.; Xu, Q.; Ishino, S.

2011-07-01

Changes in mechanical property of Ni under irradiation by 3 GeV protons were estimated by multi-scale modeling. The code consisted of four parts. The first part was based on the Particle and Heavy-Ion Transport code System (PHITS) code for nuclear reactions, and modeled the interactions between high energy protons and nuclei in the target. The second part covered atomic collisions by particles without nuclear reactions. Because the energy of the particles was high, subcascade analysis was employed. The direct formation of clusters and the number of mobile defects were estimated using molecular dynamics (MD) and kinetic Monte-Carlo (kMC) methods in each subcascade. The third part considered damage structural evolutions estimated by reaction kinetic analysis. The fourth part involved the estimation of mechanical property change using three-dimensional discrete dislocation dynamics (DDD). Using the above four part code, stress-strain curves for high energy proton irradiated Ni were obtained.

The effect of size, orientation and alloying on the deformation of AZ31 nanopillars

NASA Astrophysics Data System (ADS)

Aitken, Zachary H.; Fan, Haidong; El-Awady, Jaafar A.; Greer, Julia R.

2015-03-01

We conducted uniaxial compression of single crystalline Mg alloy, AZ31 (Al 3 wt% and Zn 1 wt%) nanopillars with diameters between 300 and 5000 nm with two distinct crystallographic orientations: (1) along the [0001] c-axis and (2) at an acute angle away from the c-axis, nominally oriented for basal slip. We observe single slip deformation for sub-micron samples nominally oriented for basal slip with the deformation commencing via a single set of parallel shear offsets. Samples compressed along the c-axis display an increase in yield strength compared to basal samples as well as significant hardening with the deformation being mostly homogeneous. We find that the "smaller is stronger" size effect in single crystals dominates any improvement in strength that may have arisen from solid solution strengthening. We employ 3D-discrete dislocation dynamics (DDD) to simulate compression along the [0001] and [ 11 2 bar 2 ] directions to elucidate the mechanisms of slip and evolution of dislocation microstructure. These simulations show qualitatively similar stress-strain signatures to the experimentally obtained stress-strain data. Simulations of compression parallel to the [ 11 2 bar 2 ] direction reveal the activation and motion of only -type dislocations and virtually no dislocation junction formation. Computations of compression along [0001] show the activation and motion of both and dislocations along with a significant increase in the formation of junctions corresponding to the interaction of intersecting pyramidal planes. Both experiments and simulation show a size effect, with a differing exponent for basal and pyramidal slip. We postulate that this anisotropy in size effect is a result of the underlying anisotropic material properties only. We discuss these findings in the context of the effective resolved shear stress relative to the unit Burgers vector for each type of slip, which reveal that the mechanism that governs size effect in this Mg-alloy is equivalent in both orientations.

The core structure and recombination energy of a copper screw dislocation: a Peierls study

DOE PAGES

Szajewski, B. A.; Hunter, A.; Beyerlein, I. J.

2017-05-19

The recombination process of dislocations is central to cross-slip, and transmission through Σ3 grain boundaries among other fundamental plastic deformation processes. Despite its importance, a detailed mechanistic understanding remains lacking. In this paper, we apply a continuous dislocation model, inspired by Peierls and Nabarro, complete with an ab-initio computed -surface and continuous units of infinitesimal dislocation slip, towards computing the stress-dependent recombination path of both an isotropic and anisotropic Cu screw dislocation. Under no applied stress, our model reproduces the stacking fault width between Shockley partial dislocations as predicted by discrete linear elasticity. Upon application of a compressive Escaig stress,more » the two partial dislocations coalesce to a separation of ~|b|. Upon increased loading the edge components of each partial dislocation recede, leaving behind a spread Peierls screw dislocation, indicating the recombined state. We demonstrate that the critical stress required to achieve the recombined state is independent of the shear modulus. Rather the critical recombination stress depends on an energy difference between an unstable fault energy (γτ) and the intrinsic stacking fault energy (γτ-γisf). We report recombination energies of ΔW = 0.168 eV/Å and ΔW = 0.084 eV/Å, respectively, for the Cu screw dislocation within isotropic and anisotropic media. Finally, we develop an analytic model which provides insight into our simulation results which compare favourably with other (similar) models.« less

The core structure and recombination energy of a copper screw dislocation: a Peierls study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Szajewski, B. A.; Hunter, A.; Beyerlein, I. J.

The recombination process of dislocations is central to cross-slip, and transmission through Σ3 grain boundaries among other fundamental plastic deformation processes. Despite its importance, a detailed mechanistic understanding remains lacking. In this paper, we apply a continuous dislocation model, inspired by Peierls and Nabarro, complete with an ab-initio computed -surface and continuous units of infinitesimal dislocation slip, towards computing the stress-dependent recombination path of both an isotropic and anisotropic Cu screw dislocation. Under no applied stress, our model reproduces the stacking fault width between Shockley partial dislocations as predicted by discrete linear elasticity. Upon application of a compressive Escaig stress,more » the two partial dislocations coalesce to a separation of ~|b|. Upon increased loading the edge components of each partial dislocation recede, leaving behind a spread Peierls screw dislocation, indicating the recombined state. We demonstrate that the critical stress required to achieve the recombined state is independent of the shear modulus. Rather the critical recombination stress depends on an energy difference between an unstable fault energy (γτ) and the intrinsic stacking fault energy (γτ-γisf). We report recombination energies of ΔW = 0.168 eV/Å and ΔW = 0.084 eV/Å, respectively, for the Cu screw dislocation within isotropic and anisotropic media. Finally, we develop an analytic model which provides insight into our simulation results which compare favourably with other (similar) models.« less

Modeling of dislocation dynamics in germanium Czochralski growth

NASA Astrophysics Data System (ADS)

Artemyev, V. V.; Smirnov, A. D.; Kalaev, V. V.; Mamedov, V. M.; Sidko, A. P.; Podkopaev, O. I.; Kravtsova, E. D.; Shimansky, A. F.

2017-06-01

Obtaining very high-purity germanium crystals with low dislocation density is a practically difficult problem, which requires knowledge and experience in growth processes. Dislocation density is one of the most important parameters defining the quality of germanium crystal. In this paper, we have performed experimental study of dislocation density during 4-in. germanium crystal growth using the Czochralski method and comprehensive unsteady modeling of the same crystal growth processes, taking into account global heat transfer, melt flow and melt/crystal interface shape evolution. Thermal stresses in the crystal and their relaxation with generation of dislocations within the Alexander-Haasen model have been calculated simultaneously with crystallization dynamics. Comparison to experimental data showed reasonable agreement for the temperature, interface shape and dislocation density in the crystal between calculation and experiment.

Atomic-scale dynamics of edge dislocations in Ni and concentrated solid solution NiFe alloys

DOE PAGES

Zhao, Shijun; Osetsky, Yuri N.; Zhang, Yanwen; ...

2017-01-19

Single-phase concentrated solid solution alloys (CSAs), including high entropy alloys, exhibit excellent mechanical properties compared to conventional dilute alloys. However, the origin of this observation is not clear yet because the dislocation properties in CSAs are poorly understood. In this work, the mobility of a <110>{111} edge dislocation in pure Ni and equiatomic solid solution Ni 0.5Fe 0.5 (NiFe) is studied using molecular dynamics simulations with different empirical potentials. The threshold stress to initiate dislocation movement in NiFe is found to be much higher compared to pure Ni. The drag coefficient of the dislocation motion calculated from the linear regimemore » of dislocation velocities versus applied stress suggests that the movement of dislocations in NiFe is strongly damped compared to that in Ni. The present results indicate that the mobility of edge dislocations in fcc CSAs are controlled by the fluctuations in local stacking fault energy caused by the local variation of alloy composition.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kang, Guozheng, E-mail: guozhengkang@home.swjtu.edu.cn; Dong, Yawei; Liu, Yujie

The uniaxial ratchetting of Ti–6Al–4V alloy with two phases (i.e., primary hexagonal close packed (HCP) α and secondary body-centered cubic (BCC) β phases) was investigated by macroscopic and microscopic experiments at room temperature. Firstly, the effects of cyclic softening/hardening feature, applied mean stress and stress amplitude on the uniaxial ratchetting of the alloy were discussed. The macroscopic investigation of Ti–6Al–4V alloy presents obvious strain-amplitude-dependent cyclic softening, as well as a three-staged evolution curve with regard to the ratchetting strain rate. The ratchetting depends greatly on the applied mean stress and stress amplitude while the ratchetting strain increases with the increasingmore » applied mean stress and stress amplitude. Then, the evolution of dislocation patterns and deformation twinning during the uniaxial ratchetting of two-phase Ti–6Al–4V alloy were observed using transmission electron microscopy (TEM). The microscopic observation shows that deformation twinning occurs in the primary α phase and its amount increases gradually during the uniaxial ratchetting. Simultaneously, the planar dislocation evolves from discrete lines to some dislocation nets and parallel lines with the increasing number of cycles. The deformation twinning in the primary α phase is one of main contributions to the uniaxial ratchetting of Ti–6Al–4V alloy, and should be considered in the construction of corresponding constitutive model. - Highlights: • A three-staged ratchetting occurs in the stress-controlled cyclic tests of Ti–6Al–4V alloy. • Dislocation patterns change from discrete lines to nets and parallel lines. • Deformation twinning occurs during the uniaxial ratchetting. • Both dislocation slipping and twinning are the causes of ratchetting.« less

Exciton dynamics at a single dislocation in GaN probed by picosecond time-resolved cathodoluminescence

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, W., E-mail: we.liu@epfl.ch, E-mail: gwenole.jacopin@epfl.ch; Carlin, J.-F.; Grandjean, N.

2016-07-25

We investigate the dynamics of donor bound excitons (D°X{sub A}) at T = 10 K around an isolated single edge dislocation in homoepitaxial GaN, using a picosecond time-resolved cathodoluminescence (TR-CL) setup with high temporal and spatial resolutions. An ∼ 1.3 meV dipole-like energy shift of D°X{sub A} is observed around the dislocation, induced by the local strain fields. By simultaneously recording the variations of both the exciton lifetime and the CL intensity across the dislocation, we directly assess the dynamics of excitons around the defect. Our observations are well reproduced by a diffusion model. It allows us to deduce an exciton diffusion length ofmore » ∼24 nm as well as an effective area of the dislocation with a radius of ∼95 nm, where the recombination can be regarded as entirely non-radiative.« less

Atomistic simulations of dislocation dynamics in δ-Pu-Ga alloys

NASA Astrophysics Data System (ADS)

Karavaev, A. V.; Dremov, V. V.; Ionov, G. V.

2017-12-01

Molecular dynamics with the modified embedded atom model (MEAM) for interatomic interaction is applied to direct simulations of dislocation dynamics in fcc δ-phase Pu-Ga alloys. First, parameters of the MEAM potential are fitted to accurately reproduce experimental phonon dispersion curves and phonon density of states at ambient conditions. Then the stress-velocity dependence for edge dislocations as well as Pierls stress are obtained in direct MD modeling of dislocation motion using the shear stress relaxation technique. The simulations are performed for different gallium concentrations and the dependence of static yield stress on Ga concentration derived demonstrates good agreement with experimental data. Finally, the influence of radiation defects (primary radiation defects, nano-pores, and radiogenic helium bubbles) on dislocation dynamics is investigated. It is demonstrated that uniformly distributed vacancies and nano-pores have little effect on dislocation dynamics in comparison with that of helium bubbles. The results of the MD simulations evidence that the accumulation of the radiogenic helium in the form of nanometer-sized bubbles is the main factor affecting strength properties during long-term storage. The calculated dependence of static yield stress on helium bubbles concentration for fcc Pu 1 wt .% Ga is in good agreement with that obtained in experiments on accelerated aging. The developed technique of static yield stress evaluation is applicable to δ-phase Pu-Ga alloys with arbitrary Ga concentrations.

Non-Invasive Optical Characterization of Defects in Gallium Arsenide.

NASA Astrophysics Data System (ADS)

Cao, Xuezhong

This work is concerned with the development of a non-invasive comprehensive defect analysis system based on computer-assisted near infrared (NIR) microscopy. Focus was placed on the development of software for quantitative image analysis, contrast enhancement, automated defects density counting, and two-dimensional defect density mapping. Bright field, dark field, phase contrast, and polarized light imaging modes were explored for the analysis of striations, precipitates, decorated and undecorated dislocations, surface and subsurface damage, and local residual strain in GaAs wafers. The origin of the contrast associated with defect image formation in NIR microscopy was analyzed. The local change in the index of refraction about a defect was modelled as a mini-lens. This model can explain reversal of image contrast for dislocations in heavily doped n-type GaAs during defocusing. Defect structures in GaAs crystals grown by the conventional liquid encapsulated Czochralski (LEC) method are found to differ significantly from those grown by the horizontal Bridgman (HB) or vertical gradient freeze (VGF) method. Dislocation densities in HB and VGF GaAs are one to two orders of magnitude lower compared to those in conventional LEC GaAs. The dislocations in HB and VGF GaAs remain predominantly on the {111}/<1 |10> primary slip system and tend to form small-angle subboundaries. Much more complicated dislocation structures are found in conventional LEC GaAs. Dislocation loops, dipoles, and helices were observed, indicating strong interaction between dislocations and point defects in these materials. Precipitates were observed in bulk GaAs grown by the LEC, HB, and VGF methods. Precipitation was found to occur predominantly along dislocation lines, however, discrete particles were also observed in dislocation-free regions of the GaAs matrix. The size of discrete precipitates is much smaller than that of the precipitates along dislocations. Quenching after high temperature annealing at 1150^ circC was found effective in dissolving the precipitates but glide dislocations are generated during the quenching process. STEM/EDX analysis showed that the precipitates are essentially pure arsenic in both undoped and doped GaAs. NIR phase contrast transmission microscopy was found to be very sensitive in detecting surface and subsurface damage on commercial GaAs wafers. Wafers from a number of GaAs manufacturers were examined. It was shown that some GaAs wafers exhibit perfect surface quality, but in many instances they exhibit, to various extents, subsurface damage. Computer-assisted NIR transmission microscopy in a variety of modes is found to be a rapid and non-invasive technique suitable for wafer characterization in a fabline environment. (Copies available exclusively from MIT Libraries, Rm. 14-0551, Cambridge, MA 02139-4307. Ph. 617-253-5668; Fax 617-253-1690.) (Abstract shortened by UMI.).

Dynamics and Removal Pathway of Edge Dislocations in Imperfectly Attached PbTe Nanocrystal Pairs: Toward Design Rules for Oriented Attachment.

PubMed

Ondry, Justin C; Hauwiller, Matthew R; Alivisatos, A Paul

2018-04-24

Using in situ high-resolution TEM, we study the structure and dynamics of well-defined edge dislocations in imperfectly attached PbTe nanocrystals. We identify that attachment of PbTe nanocrystals on both {100} and {110} facets gives rise to b = a/2⟨110⟩ edge dislocations. Based on the Burgers vector of individual dislocations, we can identify the glide plane of the dislocations. We observe that defects in particles attached on {100} facets have glide planes that quickly intersect the surface, and HRTEM movies show that the defects follow the glide plane to the surface. For {110} attached particles, the glide plane is collinear with the attachment direction, which does not provide an easy path for the dislocation to reach the surface. Indeed, HRTEM movies of dislocations for {110} attached particles show that defect removal is much slower. Further, we observe conversion from pure edge dislocations in imperfectly attached particles to dislocations with mixed edge and screw character, which has important implications for crystal growth. Finally, we observe that dislocations initially closer to the surface have a higher speed of removal, consistent with the strong dislocation free surface attractive force. Our results provide important design rules for defect-free attachment of preformed nanocrystals into epitaxial assemblies.

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.

Impact of screw and edge dislocations on the thermal conductivity of individual nanowires and bulk GaN: a molecular dynamics study.

PubMed

Termentzidis, Konstantinos; Isaiev, Mykola; Salnikova, Anastasiia; Belabbas, Imad; Lacroix, David; Kioseoglou, Joseph

2018-02-14

We report the thermal transport properties of wurtzite GaN in the presence of dislocations using molecular dynamics simulations. A variety of isolated dislocations in a nanowire configuration are analyzed and found to considerably reduce the thermal conductivity while impacting its temperature dependence in a different manner. Isolated screw dislocations reduce the thermal conductivity by a factor of two, while the influence of edge dislocations is less pronounced. The relative reduction of thermal conductivity is correlated with the strain energy of each of the five studied types of dislocations and the nature of the bonds around the dislocation core. The temperature dependence of the thermal conductivity follows a physical law described by a T -1 variation in combination with an exponent factor that depends on the material's nature, type and the structural characteristics of the dislocation core. Furthermore, the impact of the dislocation density on the thermal conductivity of bulk GaN is examined. The variation and absolute values of the total thermal conductivity as a function of the dislocation density are similar for defected systems with both screw and edge dislocations. Nevertheless, we reveal that the thermal conductivity tensors along the parallel and perpendicular directions to the dislocation lines are different. The discrepancy of the anisotropy of the thermal conductivity grows with increasing density of dislocations and it is more pronounced for the systems with edge dislocations. Besides the fundamental insights of the presented results, these could also be used for the identification of the type of dislocations when one experimentally obtains the evolution of thermal conductivity with temperature since each type of dislocation has a different signature, or one could extract the density of dislocations with a simple measurement of thermal anisotropy.

Implementation of the nudged elastic band method in a dislocation dynamics formalism: Application to dislocation nucleation

NASA Astrophysics Data System (ADS)

Geslin, Pierre-Antoine; Gatti, Riccardo; Devincre, Benoit; Rodney, David

2017-11-01

We propose a framework to study thermally-activated processes in dislocation glide. This approach is based on an implementation of the nudged elastic band method in a nodal mesoscale dislocation dynamics formalism. Special care is paid to develop a variational formulation to ensure convergence to well-defined minimum energy paths. We also propose a methodology to rigorously parametrize the model on atomistic data, including elastic, core and stacking fault contributions. To assess the validity of the model, we investigate the homogeneous nucleation of partial dislocation loops in aluminum, recovering the activation energies and loop shapes obtained with atomistic calculations and extending these calculations to lower applied stresses. The present method is also applied to heterogeneous nucleation on spherical inclusions.

Solute effects on edge dislocation pinning in complex alpha-Fe alloys

NASA Astrophysics Data System (ADS)

Pascuet, M. I.; Martínez, E.; Monnet, G.; Malerba, L.

2017-10-01

Reactor pressure vessel steels are well-known to harden and embrittle under neutron irradiation, mainly because of the formation of obstacles to the motion of dislocations, in particular, precipitates and clusters composed of Cu, Ni, Mn, Si and P. In this paper, we employ two complementary atomistic modelling techniques to study the heterogeneous precipitation and segregation of these elements and their effects on the edge dislocations in BCC iron. We use a special and highly computationally efficient Monte Carlo algorithm in a constrained semi-grand canonical ensemble to compute the equilibrium configurations for solute clusters around the dislocation core. Next, we use standard molecular dynamics to predict and analyze the effect of this segregation on the dislocation mobility. Consistently with expectations our results confirm that the required stress for dislocation unpinning from the precipitates formed on top of it is quite large. The identification of the precipitate resistance allows a quantitative treatment of atomistic results, enabling scale transition towards larger scale simulations, such as dislocation dynamics or phase field.

Temperature-dependent plastic hysteresis in highly confined polycrystalline Nb films

NASA Astrophysics Data System (ADS)

Waheed, S.; Hao, R.; Zheng, Z.; Wheeler, J. M.; Michler, J.; Balint, D. S.; Giuliani, F.

2018-02-01

In this study, the effect of temperature on the cyclic deformation behaviour of a confined polycrystalline Nb film is investigated. Micropillars encapsulating a thin niobium interlayer are deformed under cyclic axial compression at different test temperatures. A distinct plastic hysteresis is observed for samples tested at elevated temperatures, whereas negligible plastic hysteresis is observed for samples tested at room temperature. These results are interpreted using planar discrete dislocation plasticity incorporating slip transmission across grain boundaries. The effect of temperature-dependent grain boundary energy and dislocation mobility on dislocation penetration and, consequently, the size of plastic hysteresis is simulated to correlate with the experimental results. It is found that the decrease in grain boundary energy barrier caused by the increase in temperature does not lead to any appreciable change in the cyclic response. However, dislocation mobility significantly affects the size of plastic hysteresis, with high mobilities leading to a larger hysteresis. Therefore, it is postulated that the experimental observations are predominantly caused by an increase in dislocation mobility as the temperature is increased above the critical temperature of body-centred cubic niobium.

On damping of screw dislocation bending vibrations in dissipative crystal: limiting cases

NASA Astrophysics Data System (ADS)

Dezhin, V. V.

2018-03-01

The expression for the generalized susceptibility of the dislocation obtained earlier was used. The electronic drag mechanism of dislocations is considered. The study of small dislocation oscillations was limited. The contribution of the attenuation of low-frequency bending screw dislocation vibrations to the overall coefficient of dynamic dislocation drag in the long-wave and short-wave limits is calculated. The damping of short-wave bending screw dislocation vibrations caused by an external action of an arbitrary frequency has been investigated. The contribution of long-wave bending screw dislocation vibrations damping in the total drag coefficient at an arbitrary frequency is found.

Three-dimensional imaging of dislocation dynamics during the hydriding phase transformation

DOE PAGES

Ulvestad, A.; Welland, M. J.; Cha, W.; ...

2017-01-16

Crystallographic imperfections can significantly alter material properties and responses to external stimuli, including solute induced phase transformations and crystal growth and dissolution . Despite recent progress in imaging defects using both electron and x-ray techniques, in situ three-dimensional imaging studies of defect dynamics, necessary to understand and engineer nanoscale processes, remains challenging. Here, we report in situ three-dimensional imaging of defect dynamics during the hydriding phase transformation of individual palladium nanocrystals by Bragg Coherent Diffractive Imaging (BCDI) . During constant pressure experiments, we observed that the phase transformation begins after the nucleation of dislocations in large (300 nm) particles. Themore » 3D dislocation network shows that dislocations are close to the phase boundary. The 3D phase morphology resolved by BCDI suggests that the hydrogen-rich phase is more similar to a spherical cap on the hydrogen-poor phase than the core-shell model commonly assumed. We substantiate this conclusion using 3D phase field modeling and demonstrate how phase morphology affects the critical size for dislocation nucleation. We determine the size dependence of the transformation pressure for large (150-300 nm) palladium nanocrystals using variable pressure experiments. Our results reveal a pathway for solute induced structural phase transformations in nanocrystals and demonstrate BCDI as a novel method for understanding dislocation dynamics in phase transforming systems at the nanoscale.« less

Topological States in Partially-PT -Symmetric Azimuthal Potentials

NASA Astrophysics Data System (ADS)

Kartashov, Yaroslav V.; Konotop, Vladimir V.; Torner, Lluis

2015-11-01

We introduce partially-parity-time (p PT ) -symmetric azimuthal potentials composed from individual PT -symmetric cells located on a ring, where two azimuthal directions are nonequivalent in a sense that in such potential excitations carrying topological dislocations exhibit different dynamics for different directions of energy circulation in the initial field distribution. Such nonconservative ratchetlike structures support rich families of stable vortex solitons in cubic nonlinear media, whose properties depend on the sign of the topological charge due to the nonequivalence of azimuthal directions. In contrast, oppositely charged vortex solitons remain equivalent in similar fully-P T -symmetric potentials. The vortex solitons in the p P T - and P T -symmetric potentials are shown to feature qualitatively different internal current distributions, which are described by different discrete rotation symmetries of the intensity profiles.

Transition of dislocation glide to shear transformation in shocked tantalum

DOE PAGES

Hsiung, Luke L.; Campbell, Geoffrey H.

2017-02-28

A TEM study of pure tantalum and tantalum-tungsten alloys explosively shocked at a peak pressure of 30 GPa (strain rate: ~1 x 10 4 sec -1) is presented. While no ω (hexagonal) phase was found in shock-recovered pure Ta and Ta-5W that contain mainly a low-energy cellular dislocation structure, shock-induced ω phase was found to form in Ta-10W that contains evenly distributed dislocations with a stored dislocation density higher than 1 x 10 12 cm -2. The TEM results clearly reveal that shock-induced α (bcc) → ω (hexagonal) shear transformation occurs when dynamic recovery reactions which lead the formation low-energymore » cellular dislocation structure become largely suppressed in Ta-10W shocked under dynamic (i.e., high strain-rate and high-pressure) conditions. A novel dislocation-based mechanism is proposed to rationalize the transition of dislocation glide to twinning and/or shear transformation in shock-deformed tantalum. Lastly, twinning and/or shear transformation take place as an alternative deformation mechanism to accommodate high-strain-rate straining when the shear stress required for dislocation multiplication exceeds the threshold shear stresses for twinning and/or shear transformation.« less

Revisiting the Al/Al₂O₃ interface: coherent interfaces and misfit accommodation.

PubMed

Pilania, Ghanshyam; Thijsse, Barend J; Hoagland, Richard G; Lazić, Ivan; Valone, Steven M; Liu, Xiang-Yang

2014-03-27

We study the coherent and semi-coherent Al/α-Al2O3 interfaces using molecular dynamics simulations with a mixed, metallic-ionic atomistic model. For the coherent interfaces, both Al-terminated and O-terminated nonstoichiometric interfaces have been studied and their relative stability has been established. To understand the misfit accommodation at the semi-coherent interface, a 1-dimensional (1D) misfit dislocation model and a 2-dimensional (2D) dislocation network model have been studied. For the latter case, our analysis reveals an interface dislocation structure with a network of three sets of parallel dislocations, each with pure-edge character, giving rise to a pattern of coherent and stacking-fault-like regions at the interface. Structural relaxation at elevated temperatures leads to a further change of the dislocation pattern, which can be understood in terms of a competition between the stacking fault energy and the dislocation interaction energy at the interface. Our results are expected to serve as an input for the subsequent dislocation dynamics models to understand and predict the macroscopic mechanical behavior of Al/α-Al2O3 composite heterostructures.

Molecular dynamics study on the evolution of interfacial dislocation network and mechanical properties of Ni-based single crystal superalloys

NASA Astrophysics Data System (ADS)

Li, Nan-Lin; Wu, Wen-Ping; Nie, Kai

2018-05-01

The evolution of misfit dislocation network at γ /γ‧ phase interface and tensile mechanical properties of Ni-based single crystal superalloys at various temperatures and strain rates are studied by using molecular dynamics (MD) simulations. From the simulations, it is found that with the increase of loading, the dislocation network effectively inhibits dislocations emitted in the γ matrix cutting into the γ‧ phase and absorbs the matrix dislocations to strengthen itself which increases the stability of structure. Under the influence of the temperature, the initial mosaic structure of dislocation network gradually becomes irregular, and the initial misfit stress and the elastic modulus slowly decline as temperature increasing. On the other hand, with the increase of the strain rate, it almost has no effect on the elastic modulus and the way of evolution of dislocation network, but contributes to the increases of the yield stress and tensile strength. Moreover, tension-compression asymmetry of Ni-based single crystal superalloys is also presented based on MD simulations.

Dislocation dynamics and crystal plasticity in the phase-field crystal model

NASA Astrophysics Data System (ADS)

Skaugen, Audun; Angheluta, Luiza; Viñals, Jorge

2018-02-01

A phase-field model of a crystalline material is introduced to develop the necessary theoretical framework to study plastic flow due to dislocation motion. We first obtain the elastic stress from the phase-field crystal free energy under weak distortion and show that it obeys the stress-strain relation of linear elasticity. We focus next on dislocations in a two-dimensional hexagonal lattice. They are composite topological defects in the weakly nonlinear amplitude equation expansion of the phase field, with topological charges given by the standard Burgers vector. This allows us to introduce a formal relation between the dislocation velocity and the evolution of the slowly varying amplitudes of the phase field. Standard dissipative dynamics of the phase-field crystal model is shown to determine the velocity of the dislocations. When the amplitude expansion is valid and under additional simplifications, we find that the dislocation velocity is determined by the Peach-Koehler force. As an application, we compute the defect velocity for a dislocation dipole in two setups, pure glide and pure climb, and compare it with the analytical predictions.

Molecular dynamic simulations of the high-speed copper nanoparticles collision with the aluminum surface

NASA Astrophysics Data System (ADS)

Pogorelko, V. V.; Mayer, A. E.

2016-11-01

With the use of the molecular dynamic simulations, we investigated the effect of the high-speed (500 m/s, 1000 m/s) copper nanoparticle impact on the mechanical properties of an aluminum surface. Dislocation analysis shows that a large number of dislocations are formed in the impact area; the total length of dislocations is determined not only by the speed and size of the incoming copper nanoparticle (kinetic energy of the nanoparticle), but by a temperature of the system as well. The dislocations occupy the whole area of the aluminum single crystal at high kinetic energy of the nanoparticle. With the decrease of the nanoparticle kinetic energy, the dislocation structures are formed in the near-surface layer; formation of the dislocation loops takes place. Temperature rise of the system (aluminum substrate + nanoparticle) reduces the total dislocation length in the single crystal of aluminum; there is deeper penetration of the copper atoms in the aluminum at high temperatures. Average energy of the nanoparticles and room temperature of the system are optimal for production of high-quality layers of copper on the aluminum surface.

Mobile application MDDCS for modeling the expansion dynamics of a dislocation loop in FCC metals

NASA Astrophysics Data System (ADS)

Kirilyuk, Vasiliy; Petelin, Alexander; Eliseev, Andrey

2017-11-01

A mobile version of the software package Dynamic Dislocation of Crystallographic Slip (MDDCS) designed for modeling the expansion dynamics of dislocation loops and formation of a crystallographic slip zone in FCC-metals is examined. The paper describes the possibilities for using MDDCS, the application interface, and the database scheme. The software has a simple and intuitive interface and does not require special training. The user can set the initial parameters of the experiment, carry out computational experiments, export parameters and results of the experiment into separate text files, and display the experiment results on the device screen.

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

DOE PAGES

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

2016-11-15

Here, the growth process of spherical helium bubbles located 6 nm below a (100) surface is studied using molecular dynamics and parallel replica dynamics simulations, over growth rates from 10 6 to 10 12 helium atoms per second. Slower growth rates lead to a release of pressure and lower helium content as compared with fast growth cases. In addition, at slower growth rates, helium bubbles are not decorated by multiple dislocation loops, as these tend to merge or emit given sufficient time. At faster rates, dislocation loops nucleate faster than they can emit, leading to a more complicated dislocation structuremore » around the bubble.« less

Continuum dislocation-density based models for the dynamic shock response of single-crystal and polycrystalline materials

NASA Astrophysics Data System (ADS)

Luscher, Darby

2017-06-01

The dynamic thermomechanical responses of polycrystalline materials under shock loading are often dominated by the interaction of defects and interfaces. For example, polymer-bonded explosives (PBX) can initiate under weak shock impacts whose energy, if distributed homogeneously throughout the material, translates to temperature increases that are insufficient to drive the rapid chemistry observed. In such cases, heterogeneous thermomechanical interactions at the mesoscale (i.e. between single-crystal and macroscale) lead to the formation of localized hot spots. Within metals, a prescribed deformation associated with a shock wave may be accommodated by crystallographic slip, provided a sufficient population of mobile dislocations is available. However, if the deformation rate is large enough, there may be an insufficient number of freely mobile dislocations. In these cases, additional dislocations may be nucleated, or alternate mechanisms (e.g. twinning, damage) activated in order to accommodate the deformation. Direct numerical simulation at the mesoscale offers insight into these physical processes that can be invaluable to the development of macroscale constitutive theories, if the mesoscale models adequately represent the anisotropic nonlinear thermomechanical response of individual crystals and their interfaces. This talk will briefly outline a continuum mesoscale modeling framework founded upon local and nonlocal variations of dislocation-density based crystal plasticity theory. The nonlocal theory couples continuum dislocation transport with the local theory. In the latter, dislocation transport is modeled by enforcing dislocation conservation at a slip-system level through the solution of advection-diffusion equations. The configuration of geometrically necessary dislocation density gives rise to a back-stress that inhibits or accentuates the flow of dislocations. Development of the local theory and application to modeling the explosive molecular crystal RDX and polycrystalline PBX will be discussed. The talk will also emphasize recent implementation of the coupled nonlocal model into a 3D shock hydrocode and simulation results for the dynamic response of polycrystalline copper in two and three dimensions.

Physics-Based Crystal Plasticity Modeling of Single Crystal Niobium

NASA Astrophysics Data System (ADS)

Maiti, Tias

Crystal plasticity models based on thermally activated dislocation kinetics has been successful in predicting the deformation behavior of crystalline materials, particularly in face-centered cubic (fcc) metals. In body-centered cubic (bcc) metals success has been limited owing to ill-defined slip planes. The flow stress of a bcc metal is strongly dependent on temperature and orientation due to the non-planar splitting of a/2 screw dislocations. As a consequence of this, bcc metals show two unique deformation characteristics: (a) thermally-activated glide of screw dislocations--the motion of screw components with their non-planar core structure at the atomistic level occurs even at low stress through the nucleation (assisted by thermal activation) and lateral propagation of dislocation kink pairs; (b) break-down of the Schmid Law, where dislocation slip is driven only by the resolved shear stress. Since the split dislocation core has to constrict for a kink pair formation (and propagation), the non-planarity of bcc screw dislocation cores entails an influence of (shear) stress components acting on planes other than the primary glide plane on their mobility. Another consequence of the asymmetric core splitting on the glide plane is a direction-sensitive slip resistance, which is termed twinning/atwinning sense of shear and should be taken into account when developing constitutive models. Modeling thermally-activated flow including the above-mentioned non-Schmid effects in bcc metals has been the subject of much work, starting in the 1980s and gaining increased interest in recent times. The majority of these works focus on single crystal deformation of commonly used metals such as Iron (Fe), Molybdenum (Mo), and Tungsten (W), while very few published studies address deformation behavior in Niobium (Nb). Most of the work on Nb revolves around fitting parameters of phenomenological descriptions, which do not capture adequately the macroscopic multi-stage hardening behavior and evolution of crystallographic texture from a physical point of view. Therefore, we aim to develop a physics-based crystal plasticity model that can capture these effects as a function of grain orientations, microstructure parameters, and temperature. To achieve this goal, first, a new dilatational constitutive model is developed for simulating the deformation of non-compact geometries (foams or geometries with free surfaces) using the spectral method. The model has been used to mimic the void-growth behavior of a biaxially loaded plate with a circular inclusion. The results show that the proposed formulation provides a much better description of void-like behavior compared to the pure elastic behavior of voids. Using the developed dilatational framework, periodic boundary conditions arising from the spectral solver has been relaxed to study the tensile deformation behavior of dogbone-shaped Nb single crystals. Second, a dislocation density-based constitutive model with storage and recovery laws derived from Discrete Dislocation Dynamics (DDD) is implemented to model multi-stage strain hardening. The influence of pre-deformed dislocation content, dislocation interaction strengths and mean free path on stage II hardening is then simulated and compared with in-situ tensile experiments.

Understanding dislocation mechanics at the mesoscale using phase field dislocation dynamics

PubMed Central

Hunter, A.

2016-01-01

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

Irradiation defect dispersions and effective dislocation mobility in strained ferritic grains: A statistical analysis based on 3D dislocation dynamics simulations

NASA Astrophysics Data System (ADS)

Li, Y.; Robertson, C.

2018-06-01

The influence of irradiation defect dispersions on plastic strain spreading is investigated by means of three-dimensional dislocation dynamics (DD) simulations, accounting for thermally activated slip and cross-slip mechanisms in Fe-2.5%Cr grains. The defect-induced evolutions of the effective screw dislocation mobility are evaluated by means of statistical comparisons, for various defect number density and defect size cases. Each comparison is systematically associated with a quantitative Defect-Induced Apparent Straining Temperature shift (or «ΔDIAT»), calculated without any adjustable parameters. In the investigated cases, the ΔDIAT level associated with a given defect dispersion closely replicates the measured ductile to brittle transition temperature shift (ΔDBTT) due to the same, actual defect dispersion. The results are further analyzed in terms of dislocation-based plasticity mechanisms and their possible relations with the dose-dependent changes of the ductile to brittle transition temperature.

Structure, Energetics, and Dynamics of Screw Dislocations in Even n-Alkane Crystals.

PubMed

Olson, Isabel A; Shtukenberg, Alexander G; Hakobyan, Gagik; Rohl, Andrew L; Raiteri, Paolo; Ward, Michael D; Kahr, Bart

2016-08-18

Spiral hillocks on n-alkane crystal surfaces were observed immediately after Frank recognized the importance of screw dislocations for crystal growth, yet their structures and energies in molecular crystals remain ill-defined. To illustrate the structural chemistry of screw dislocations that are responsible for plasticity in organic crystals and upon which the organic electronics and pharmaceutical industries depend, molecular dynamics was used to examine heterochiral dislocation pairs with Burgers vectors along [001] in n-hexane, n-octane, and n-decane crystals. The cores were anisotropic and elongated in the (110) slip plane, with significant local changes in molecular position, orientation, conformation, and energy. This detailed atomic level picture produced a distribution of strain consistent with linear elastic theory, giving confidence in the simulations. Dislocations with doubled Burgers vectors split into pairs with elementary displacements. These results suggest a pathway to understanding the mechanical properties and failure associated with elastic and plastic deformation in soft crystals.

Dislocation dynamics in non-convex domains using finite elements with embedded discontinuities

NASA Astrophysics Data System (ADS)

Romero, Ignacio; Segurado, Javier; LLorca, Javier

2008-04-01

The standard strategy developed by Van der Giessen and Needleman (1995 Modelling Simul. Mater. Sci. Eng. 3 689) to simulate dislocation dynamics in two-dimensional finite domains was modified to account for the effect of dislocations leaving the crystal through a free surface in the case of arbitrary non-convex domains. The new approach incorporates the displacement jumps across the slip segments of the dislocations that have exited the crystal within the finite element analysis carried out to compute the image stresses on the dislocations due to the finite boundaries. This is done in a simple computationally efficient way by embedding the discontinuities in the finite element solution, a strategy often used in the numerical simulation of crack propagation in solids. Two academic examples are presented to validate and demonstrate the extended model and its implementation within a finite element program is detailed in the appendix.

Stress and temperature dependence of screw dislocation mobility in {alpha}-Fe by molecular dynamics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gilbert, M. R.; Queyreau, S.; Marian, J.

2011-11-01

The low-temperature plastic yield of {alpha}-Fe single crystals is known to display a strong temperature dependence and to be controlled by the thermally activated motion of screw dislocations. In this paper, we present molecular dynamics simulations of (1/2)<111>{l_brace}112{r_brace} screw dislocation motion as a function of temperature and stress in order to extract mobility relations that describe the general dynamic behavior of screw dislocations in pure {alpha}-Fe. We find two dynamic regimes in the stress-velocity space governed by different mechanisms of motion. Consistent with experimental evidence, at low stresses and temperatures, the dislocations move by thermally activated nucleation and propagation ofmore » kink pairs. Then, at a critical stress, a temperature-dependent transition to a viscous linear regime is observed. Critical output from the simulations, such as threshold stresses and the stress dependence of the kink activation energy, are compared to experimental data and other atomistic works with generally very good agreement. Contrary to some experimental interpretations, we find that glide on {l_brace}112{r_brace} planes is only apparent, as slip always occurs by elementary kink-pair nucleation/propagation events on {l_brace}110{r_brace} planes. Additionally, a dislocation core transformation from compact to dissociated has been identified above room temperature, although its impact on the general mobility is seen to be limited. This and other observations expose the limitations of inferring or presuming dynamic behavior on the basis of only static calculations. We discuss the relevance and applicability of our results and provide a closed-form functional mobility law suitable for mesoscale computational techniques.« less

Dislocation dynamics: simulation of plastic flow of bcc metals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lassila, D H

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 weremore » produced during the course of the FY-2000 efforts.« less

EDITORIAL: Proceedings of the IUTAM Symposium on Plasticity at the Micron Scale, Technical University of Denmark, 21 25 Mark 2006

NASA Astrophysics Data System (ADS)

Tvergaard, Viggo

2007-01-01

This special issue constitutes the Proceedings of the IUTAM Symposium on Plasticity at the Micron Scale, held at the Technical University of Denmark, 21-25 May 2006. The purpose of this symposium was to gather a group of leading scientists working in areas of importance to length scale dependent plasticity. This includes work on phenomenological strain gradient plasticity models, studies making use of discrete dislocation models, and even atomic level models. Experimental investigations are central to all this, as all the models focus on developing an improved understanding of real observed phenomena. The opening lecture by Professor N A Fleck, Cambridge University, discussed experimental as well as theoretical approaches. Also, recent results for the surface roughness at grain boundaries were presented based on experiments and crystal plasticity modelling. A number of presentations focused on experiments for metals at a small length scale, e.g. using indenters or a small single crystal compression test. It was found that there are causes of the size effects other than the geometrically necessary dislocations related to strain gradients. Several lectures on scale dependent phenomenological plasticity theories discussed different methods of incorporating the characteristic material length. This included lower order plasticity theories as well as higher order theories, within standard plasticity models or crystal plasticity. Differences in the ways of incorporating higher order boundary conditions were the subject of much discussion. Various methods for discrete dislocation modelling of plastic deformation were used in some of the presentations to obtain a more detailed understanding of length scale effects in metals. This included large scale computations for dislocation dynamics as well as new statistical mechanics approaches to averaging of dislocation plasticity. Furthermore, at a somewhat larger length scale, applications of scale dependent plasticity to granular media and to cellular solids were discussed. The symposium consisted of thirty-six lectures, all of which were invited based on strong expertise in the area. Some of the lectures are not represented in this special issue, mainly because of prior commitments to publish elsewhere. The international Scientific Committee responsible for the symposium comprised the following: Professor V Tvergaard (Chairman) Denmark Professor A Benallal France Professor N A Fleck UK Professor L B Freund (IUTAM Representative) USA Professor E van der Giessen The Netherlands Professor J W Hutchinson USA Professor A Needleman USA Professor B Svendsen Germany The Committee gratefully acknowledges financial support for the symposium from the International Union of Theoretical and Applied Mechanics, from Novo Nordisk A/S and from the Villum Kann Rasmussen Foundation. In the organization of all parts of the symposium the enthusiastic participation of Dr C F Niordson and Dr P Redanz was invaluable. The smooth running of the symposium also owes much to the efforts and organizational skills of Bente Andersen.

Supersonic Dislocation Bursts in Silicon

DOE PAGES

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

2016-06-06

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

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

Supersonic Dislocation Bursts in Silicon

DOE Office of Scientific and Technical Information (OSTI.GOV)

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

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

Nanogeochronology of discordant zircon measured by atom probe microscopy of Pb-enriched dislocation loops

PubMed Central

Peterman, Emily M.; Reddy, Steven M.; Saxey, David W.; Snoeyenbos, David R.; Rickard, William D. A.; Fougerouse, Denis; Kylander-Clark, Andrew R. C.

2016-01-01

Isotopic discordance is a common feature in zircon that can lead to an erroneous age determination, and it is attributed to the mobilization and escape of radiogenic Pb during its post-crystallization geological evolution. The degree of isotopic discordance measured at analytical scales of ~10 μm often differs among adjacent analysis locations, indicating heterogeneous distributions of Pb at shorter length scales. We use atom probe microscopy to establish the nature of these sites and the mechanisms by which they form. We show that the nanoscale distribution of Pb in a ~2.1 billion year old discordant zircon that was metamorphosed c. 150 million years ago is defined by two distinct Pb reservoirs. Despite overall Pb loss during peak metamorphic conditions, the atom probe data indicate that a component of radiogenic Pb was trapped in 10-nm dislocation loops that formed during the annealing of radiation damage associated with the metamorphic event. A second Pb component, found outside the dislocation loops, represents homogeneous accumulation of radiogenic Pb in the zircon matrix after metamorphism. The 207Pb/206Pb ratios measured from eight dislocation loops are equivalent within uncertainty and yield an age consistent with the original crystallization age of the zircon, as determined by laser ablation spot analysis. Our results provide a specific mechanism for the trapping and retention of radiogenic Pb during metamorphism and confirm that isotopic discordance in this zircon is characterized by discrete nanoscale reservoirs of Pb that record different isotopic compositions and yield age data consistent with distinct geological events. These data may provide a framework for interpreting discordance in zircon as the heterogeneous distribution of discrete radiogenic Pb populations, each yielding geologically meaningful ages. PMID:27617295

Revisiting the Al/Al 2O 3 Interface: Coherent Interfaces and Misfit Accommodation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pilania, Ghanshyam; Thijsse, Barend J.; Hoagland, Richard G.

We report the coherent and semi-coherent Al/α-Al 2O 3 interfaces using molecular dynamics simulations with a mixed, metallic-ionic atomistic model. For the coherent interfaces, both Al-terminated and O-terminated nonstoichiometric interfaces have been studied and their relative stability has been established. To understand the misfit accommodation at the semi-coherent interface, a 1-dimensional (1D) misfit dislocation model and a 2-dimensional (2D) dislocation network model have been studied. For the latter case, our analysis reveals an interface dislocation structure with a network of three sets of parallel dislocations, each with pure-edge character, giving rise to a pattern of coherent and stacking-fault-like regions atmore » the interface. Structural relaxation at elevated temperatures leads to a further change of the dislocation pattern, which can be understood in terms of a competition between the stacking fault energy and the dislocation interaction energy at the interface. In conclusion, our results are expected to serve as an input for the subsequent dislocation dynamics models to understand and predict the macroscopic mechanical behavior of Al/α-Al 2O 3 composite heterostructures.« less

Revisiting the Al/Al 2O 3 Interface: Coherent Interfaces and Misfit Accommodation

DOE PAGES

Pilania, Ghanshyam; Thijsse, Barend J.; Hoagland, Richard G.; ...

2014-03-27

We report the coherent and semi-coherent Al/α-Al 2O 3 interfaces using molecular dynamics simulations with a mixed, metallic-ionic atomistic model. For the coherent interfaces, both Al-terminated and O-terminated nonstoichiometric interfaces have been studied and their relative stability has been established. To understand the misfit accommodation at the semi-coherent interface, a 1-dimensional (1D) misfit dislocation model and a 2-dimensional (2D) dislocation network model have been studied. For the latter case, our analysis reveals an interface dislocation structure with a network of three sets of parallel dislocations, each with pure-edge character, giving rise to a pattern of coherent and stacking-fault-like regions atmore » the interface. Structural relaxation at elevated temperatures leads to a further change of the dislocation pattern, which can be understood in terms of a competition between the stacking fault energy and the dislocation interaction energy at the interface. In conclusion, our results are expected to serve as an input for the subsequent dislocation dynamics models to understand and predict the macroscopic mechanical behavior of Al/α-Al 2O 3 composite heterostructures.« less

High-speed collision of copper nanoparticle with aluminum surface: Molecular dynamics simulation

NASA Astrophysics Data System (ADS)

Pogorelko, Victor V.; Mayer, Alexander E.; Krasnikov, Vasiliy S.

2016-12-01

We investigate the effect of the high-speed collision of copper nanoparticles with aluminum surface by means of molecular dynamic simulations. Studied diameter of nanoparticles is varied within the range 7.2-22 nm and the velocity of impact is equal to 500 or 1000 m/s. Dislocation analysis shows that a large quantity of dislocations is formed within the impact area. Overall length of dislocations is determined, first of all, by the impact velocity and by the size of incident copper nanoparticle, in other words, by the kinetic energy of the nanoparticle. Dislocations occupy the total volume of the impacted aluminum single crystal layer (40.5 nm in thickness) in the form of intertwined structure in the case of large kinetic energy of the incident nanoparticle. Decrease in the initial kinetic energy or increase in the layer thickness lead to restriction of the penetration depth of the dislocation net; formation of separate dislocation loops is observed in this case. Increase in the initial system temperature slightly raises the dislocation density inside the bombarded layer and considerably decreases the dislocation density inside the nanoparticle. The temperature increase also leads to a deeper penetration of the copper atoms inside the aluminum. Additional molecular dynamic simulations show that the deposited particles demonstrate a very good adhesion even in the case of the considered relatively large nanoparticles. Medium energy of the nanoparticles corresponding to velocity of about 500 m/s and elevated temperature of the system about 700-900 K are optimal parameters for production of high-quality layers of copper on the aluminum surface. These conditions provide both a good adhesion and a less degree of the plastic deformation. At the same time, higher impact velocities can be used for combined treatment consisting of both the plastic deformation and the coating.

Probing the limits of metal plasticity with molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Zepeda-Ruiz, Luis A.; Stukowski, Alexander; Oppelstrup, Tomas; Bulatov, Vasily V.

2017-10-01

Ordinarily, the strength and plasticity properties of a metal are defined by dislocations--line defects in the crystal lattice whose motion results in material slippage along lattice planes. Dislocation dynamics models are usually used as mesoscale proxies for true atomistic dynamics, which are computationally expensive to perform routinely. However, atomistic simulations accurately capture every possible mechanism of material response, resolving every ``jiggle and wiggle'' of atomic motion, whereas dislocation dynamics models do not. Here we present fully dynamic atomistic simulations of bulk single-crystal plasticity in the body-centred-cubic metal tantalum. Our goal is to quantify the conditions under which the limits of dislocation-mediated plasticity are reached and to understand what happens to the metal beyond any such limit. In our simulations, the metal is compressed at ultrahigh strain rates along its [001] crystal axis under conditions of constant pressure, temperature and strain rate. To address the complexity of crystal plasticity processes on the length scales (85-340 nm) and timescales (1 ns-1μs) that we examine, we use recently developed methods of in situ computational microscopy to recast the enormous amount of transient trajectory data generated in our simulations into a form that can be analysed by a human. Our simulations predict that, on reaching certain limiting conditions of strain, dislocations alone can no longer relieve mechanical loads; instead, another mechanism, known as deformation twinning (the sudden re-orientation of the crystal lattice), takes over as the dominant mode of dynamic response. Below this limit, the metal assumes a strain-path-independent steady state of plastic flow in which the flow stress and the dislocation density remain constant as long as the conditions of straining thereafter remain unchanged. In this distinct state, tantalum flows like a viscous fluid while retaining its crystal lattice and remaining a strong and stiff metal.

Atomistic simulations of dislocation pileup: Grain boundaries interaction

DOE PAGES

Wang, Jian

2015-05-27

Here, using molecular dynamics (MD) simulations, we studied the dislocation pileup–grain boundary (GB) interactions. Two Σ11 asymmetrical tilt grain boundaries in Al are studied to explore the influence of orientation relationship and interface structure on dislocation activities at grain boundaries. To mimic the reality of a dislocation pileup in a coarse-grained polycrystalline, we optimized the dislocation population in MD simulations and developed a predict-correct method to create a dislocation pileup in MD simulations. MD simulations explored several kinetic processes of dislocations–GB reactions: grain boundary sliding, grain boundary migration, slip transmission, dislocation reflection, reconstruction of grain boundary, and the correlation ofmore » these kinetic processes with the available slip systems across the GB and atomic structures of the GB.« less

Mechanistic basis of temperature-dependent dwell fatigue in titanium alloys

NASA Astrophysics Data System (ADS)

Zheng, Zebang; Balint, Daniel S.; Dunne, Fionn P. E.

2017-10-01

The temperature-dependent dwell sensitivity of Ti-6242 and Ti-6246 alloys has been assessed over a temperature range from - 50∘ C to 390 °C using discrete dislocation plasticity which incorporates both thermal activation of dislocation escape from obstacles and slip transfer across grain boundaries. The worst-case load shedding in Ti-6242 alloy is found to be at or close to 120 °C under dwell fatigue loading, which diminishes and vanishes at temperatures lower than - 50∘ C or higher than 230 °C. Load shedding behaviour is predicted to occur in alloy Ti-6246 also but over a range of higher temperatures which are outside those relevant to in-service conditions. The key controlling dislocation mechanism with respect to load shedding in titanium alloys, and its temperature sensitivity, is shown to be the time constant associated with the thermal activation of dislocation escape from obstacles, with respect to the stress dwell time. The mechanistic basis of load shedding and dwell sensitivity in dwell fatigue loading is presented and discussed in the context of experimental observations.

The influence of anisotropy on the core structure of Shockley partial dislocations within FCC materials

NASA Astrophysics Data System (ADS)

Szajewski, B. A.; Hunter, A.; Luscher, D. J.; Beyerlein, I. J.

2018-01-01

Both theoretical and numerical models of dislocations often necessitate the assumption of elastic isotropy to retain analytical tractability in addition to reducing computational load. As dislocation based models evolve towards physically realistic material descriptions, the assumption of elastic isotropy becomes increasingly worthy of examination. We present an analytical dislocation model for calculating the full dissociated core structure of dislocations within anisotropic face centered cubic (FCC) crystals as a function of the degree of material elastic anisotropy, two misfit energy densities on the γ-surface ({γ }{{isf}}, {γ }{{usf}}) and the remaining elastic constants. Our solution is independent of any additional features of the γ-surface. Towards this pursuit, we first demonstrate that the dependence of the anisotropic elasticity tensor on the orientation of the dislocation line within the FCC crystalline lattice is small and may be reasonably neglected for typical materials. With this approximation, explicit analytic solutions for the anisotropic elasticity tensor {B} for both nominally edge and screw dislocations within an FCC crystalline lattice are devised, and employed towards defining a set of effective isotropic elastic constants which reproduce fully anisotropic results, however do not retain the bulk modulus. Conversely, Hill averaged elastic constants which both retain the bulk modulus and reasonably approximate the dislocation core structure are employed within subsequent numerical calculations. We examine a wide range of materials within this study, and the features of each partial dislocation core are sufficiently localized that application of discrete linear elasticity accurately describes the separation of each partial dislocation core. In addition, the local features (the partial dislocation core distribution) are well described by a Peierls-Nabarro dislocation model. We develop a model for the displacement profile which depends upon two disparate dislocation length scales which describe the core structure; (i) the equilibrium stacking fault width between two Shockley partial dislocations, R eq and (ii) the maximum slip gradient, χ, of each Shockley partial dislocation. We demonstrate excellent agreement between our own analytic predictions, numerical calculations, and R eq computed directly by both ab-initio and molecular statics methods found elsewhere within the literature. The results suggest that understanding of various plastic mechanisms, e.g., cross-slip and nucleation may be augmented with the inclusion of elastic anisotropy.

Study of Bulk and Elementary Screw Dislocation Assisted Reverse Breakdown in Low-Voltage (< 250 V) 4H-SiC p(sup +)n Junction Diodes--Part II: Dynamic Breakdown Properties. Part 2; Dynamic Breakdown Properties

NASA Technical Reports Server (NTRS)

Neudeck, Philip G.; Fazi, Christian

1999-01-01

This paper outlines the dynamic reverse-breakdown characteristics of low-voltage (<250 V) small-area <5 x 10(exp -4) sq cm 4H-SiC p(sup +)n diodes subjected to nonadiabatic breakdown-bias pulsewidths ranging from 0.1 to 20 microseconds. 4H-SiC diodes with and without elementary screw dislocations exhibited positive temperature coefficient of breakdown voltage and high junction failure power densities approximately five times larger than the average failure power density of reliable silicon pn rectifiers. This result indicates that highly reliable low-voltage SiC rectifiers may be attainable despite the presence of elementary screw dislocations. However, the impact of elementary screw dislocations on other more useful 4H-SiC power device structures, such as high-voltage (>1 kV) pn junction and Schottky rectifiers, and bipolar gain devices (thyristors, IGBT's, etc.) remains to be investigated.

Atomistic calculations of dislocation core energy in aluminium

DOE PAGES

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

2017-02-16

A robust molecular dynamics simulation method for calculating dislocation core energies has been developed. This method has unique advantages: it does not require artificial boundary conditions, is applicable for mixed dislocations, and can yield highly converged results regardless of the atomistic system size. Utilizing a high-fidelity bond order potential, we have applied this method in aluminium to calculate the dislocation core energy as a function of the angle β between the dislocation line and Burgers vector. These calculations show that, for the face-centred-cubic aluminium explored, the dislocation core energy follows the same functional dependence on β as the dislocation elasticmore » energy: Ec = A·sin 2β + B·cos 2β, and this dependence is independent of temperature between 100 and 300 K. By further analysing the energetics of an extended dislocation core, we elucidate the relationship between the core energy and radius of a perfect versus extended dislocation. With our methodology, the dislocation core energy can be accurately accounted for in models of plastic deformation.« less

Atomistic calculations of dislocation core energy in aluminium

DOE Office of Scientific and Technical Information (OSTI.GOV)

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

A robust molecular dynamics simulation method for calculating dislocation core energies has been developed. This method has unique advantages: it does not require artificial boundary conditions, is applicable for mixed dislocations, and can yield highly converged results regardless of the atomistic system size. Utilizing a high-fidelity bond order potential, we have applied this method in aluminium to calculate the dislocation core energy as a function of the angle β between the dislocation line and Burgers vector. These calculations show that, for the face-centred-cubic aluminium explored, the dislocation core energy follows the same functional dependence on β as the dislocation elasticmore » energy: Ec = A·sin 2β + B·cos 2β, and this dependence is independent of temperature between 100 and 300 K. By further analysing the energetics of an extended dislocation core, we elucidate the relationship between the core energy and radius of a perfect versus extended dislocation. With our methodology, the dislocation core energy can be accurately accounted for in models of plastic deformation.« less

Visualization and quantification of deformation processes controlling the mechanical response of alloys in aggressive environments

DOE Office of Scientific and Technical Information (OSTI.GOV)

Robertson, Ian M.

The overall objective of this program was to develop the technique of electron tomography for studies of defects and to couple it with real time dynamic experiments such that four-dimensional (time and three spatial dimensions) characterization of dislocation interactions with defects is feasible and apply it to discovery of the fundamental unit processes of dislocation-defect interactions in metallic systems. Strategies to overcome the restrictions normally associated with electron tomography and to make it practical within the constraints of conducting a dynamic experiment in the transmission electron microscope were developed. These methods were used to determine the mechanism controlling the transfermore » of slip across grain boundaries in FCC and HCP metals, dislocation precipitate interactions in Al alloys, and dislocation-dislocation interactions in HCP Ti. In addition, preliminary investigations of slip transfer across cube-on-cube and incoherent twin interfaces in a multi-layered system, thermal stability of grains in nanongrained Ni and Fe, and on corrosion of Fe films were conducted.« less

Prediction of dislocation generation during Bridgman growth of GaAs crystals

NASA Technical Reports Server (NTRS)

Tsai, C. T.; Yao, M. W.; Chait, Arnon

1992-01-01

Dislocation densities are generated in GaAs single crystals due to the excessive thermal stresses induced by temperature variations during growth. A viscoplastic material model for GaAs, which takes into account the movement and multiplication of dislocations in the plastic deformation, is developed according to Haasen's theory. The dislocation density is expressed as an internal state variable in this dynamic viscoplastic model. The deformation process is a nonlinear function of stress, strain rate, dislocation density and temperature. The dislocation density in the GaAs crystal during vertical Bridgman growth is calculated using a nonlinear finite element model. The dislocation multiplication in GaAs crystals for several temperature fields obtained from thermal modeling of both the GTE GaAs experimental data and artificially designed data are investigated.

Prediction of dislocation generation during Bridgman growth of GaAs crystals

NASA Astrophysics Data System (ADS)

Tsai, C. T.; Yao, M. W.; Chait, Arnon

1992-11-01

Dislocation densities are generated in GaAs single crystals due to the excessive thermal stresses induced by temperature variations during growth. A viscoplastic material model for GaAs, which takes into account the movement and multiplication of dislocations in the plastic deformation, is developed according to Haasen's theory. The dislocation density is expressed as an internal state variable in this dynamic viscoplastic model. The deformation process is a nonlinear function of stress, strain rate, dislocation density and temperature. The dislocation density in the GaAs crystal during vertical Bridgman growth is calculated using a nonlinear finite element model. The dislocation multiplication in GaAs crystals for several temperature fields obtained from thermal modeling of both the GTE GaAs experimental data and artificially designed data are investigated.

Atomistic modeling and HAADF investigations of misfit and threading dislocations in GaSb/GaAs hetero-structures for applications in high electron mobility transistors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ruterana, Pierre, E-mail: pierre.ruterana@ensicaen.fr; Wang, Yi, E-mail: pierre.ruterana@ensicaen.fr; Chen, Jun, E-mail: pierre.ruterana@ensicaen.fr

A detailed investigation on the misfit and threading dislocations at GaSb/GaAs interface has been carried out using molecular dynamics simulation and quantitative electron microscopy techniques. The sources and propagation of misfit dislocations have been elucidated. The nature and formation mechanisms of the misfit dislocations as well as the role of Sb on the stability of the Lomer configuration have been explained.

Simulation of interface dislocations effect on polarization distribution of ferroelectric thin films

NASA Astrophysics Data System (ADS)

Zheng, Yue; Wang, Biao; Woo, C. H.

2006-02-01

Effects of interfacial dislocations on the properties of ferroelectric thin films are investigated, using the dynamic Ginzburg-Landau equation. Our results confirm the existence of a dead layer near the film/substrate interface. Due to the combined effects of the dislocations and the near-surface eigenstrain relaxation, the ferroelectric properties of about one-third of the film volume suffers.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ulvestad, A.; Welland, M. J.; Cha, W.

Crystallographic imperfections can significantly alter material properties and responses to external stimuli, including solute induced phase transformations and crystal growth and dissolution . Despite recent progress in imaging defects using both electron and x-ray techniques, in situ three-dimensional imaging studies of defect dynamics, necessary to understand and engineer nanoscale processes, remains challenging. Here, we report in situ three-dimensional imaging of defect dynamics during the hydriding phase transformation of individual palladium nanocrystals by Bragg Coherent Diffractive Imaging (BCDI) . During constant pressure experiments, we observed that the phase transformation begins after the nucleation of dislocations in large (300 nm) particles. Themore » 3D dislocation network shows that dislocations are close to the phase boundary. The 3D phase morphology resolved by BCDI suggests that the hydrogen-rich phase is more similar to a spherical cap on the hydrogen-poor phase than the core-shell model commonly assumed. We substantiate this conclusion using 3D phase field modeling and demonstrate how phase morphology affects the critical size for dislocation nucleation. We determine the size dependence of the transformation pressure for large (150-300 nm) palladium nanocrystals using variable pressure experiments. Our results reveal a pathway for solute induced structural phase transformations in nanocrystals and demonstrate BCDI as a novel method for understanding dislocation dynamics in phase transforming systems at the nanoscale.« less

Lattice Rotation Patterns and Strain Gradient Effects in Face-Centered-Cubic Single Crystals Under Spherical Indentation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gao, Y. F.; Larson, B. C.; Lee, J. H.

Strain gradient effects are commonly modeled as the origin of the size dependence of material strength, such as the dependence of indentation hardness on contact depth and spherical indenter radius. However, studies on the microstructural comparisons of experiments and theories are limited. First, we have extended a strain gradient Mises-plasticity model to its crystal plasticity version and implemented a finite element method to simulate the load-displacement response and the lattice rotation field of Cu single crystals under spherical indentation. The strain gradient simulations demonstrate that the forming of distinct sectors of positive and negative angles in the lattice rotation fieldmore » is governed primarily by the slip geometry and crystallographic orientations, depending only weakly on strain gradient effects, although hardness depends strongly on strain gradients. Second, the lattice rotation simulations are compared quantitatively with micron resolution, three-dimensional X-ray microscopy (3DXM) measurements of the lattice rotation fields under 100mN force, 100 mu m radius spherical indentations in < 111 >, < 110 >, and < 001 > oriented Cu single crystals. Third, noting the limitation of continuum strain gradient crystal plasticity models, two-dimensional discrete dislocation simulation results suggest that the hardness in the nanocontact regime is governed synergistically by a combination of strain gradients and source-limited plasticity. However, the lattice rotation field in the discrete dislocation simulations is found to be insensitive to these two factors but to depend critically on dislocation obstacle densities and strengths.« less

A phase field dislocation dynamics model for a bicrystal interface system: An investigation into dislocation slip transmission across cube-on-cube interfaces

DOE PAGES

Zeng, Y.; Hunter, A.; Beyerlein, I. J.; ...

2015-09-14

In this study, we present a phase field dislocation dynamics formulation designed to treat a system comprised of two materials differing in moduli and lattice parameters that meet at a common interface. We apply the model to calculate the critical stress τ crit required to transmit a perfect dislocation across the bimaterial interface with a cube-on-cube orientation relationship. The calculation of τ crit accounts for the effects of: 1) the lattice mismatch (misfit or coherency stresses), 2) the elastic moduli mismatch (Koehler forces or image stresses), and 3) the formation of the residual dislocation in the interface. Our results showmore » that the value of τ crit associated with the transmission of a dislocation from material 1 to material 2 is not the same as that from material 2 to material 1. Dislocation transmission from the material with the lower shear modulus and larger lattice parameter tends to be easier than the reverse and this apparent asymmetry in τ crit generally increases with increases in either lattice or moduli mismatch or both. In efforts to clarify the roles of lattice and moduli mismatch, we construct an analytical model for τcrit based on the formation energy of the residual dislocation. We show that path dependence in this energetic barrier can explain the asymmetry seen in the calculated τ crit values.« less

Dynamics of formation of low-angle tilt boundaries in metals and alloys at high loading rates

NASA Astrophysics Data System (ADS)

Gutkin, M. Yu.; Rzhavtsev, E. A.

2015-12-01

A computer model has been developed in which the process of formation of low-angle tilt boundaries and fragmentation of initial subgrains during shock loading of metals and alloys is clearly demonstrated by the of two-dimensional discrete dislocation-disclination dynamics method. The formation and evolution of such grains proceeds under the action of an external stress and the stress field of grain boundary disclinations distributed on the subgrain boundaries. With the D16 aluminum alloy as an example, three cases of fragmented structures formed in accordance with the initial configuration of the disclination ensemble have been considered for a dipole, quadrupole, and arbitrary octupole of wedge disclinations. It has been shown that, in all these cases, the formation of a stable fragmented structure requires a stress of ~0.5 GPa and time of 10 ns. The main results of computer simulation (the finite form of a fragmented structure, typical level of applied stress, and small fragmentation time) agree well with known experimental results on shock compression of the D16 aluminum alloy.

Mechanical properties of nano and bulk Fe pillars using molecular dynamics and dislocation dynamics simulation

NASA Astrophysics Data System (ADS)

Nath, S. K. Deb

2017-10-01

Using molecular dynamics simulation, tension and bending tests of a Fe nanopillar are carried out to obtain its Young's modulus and yield strength. Then the comparative study of Young's modulus and yield strength of a Fe nanopillar under bending and tension are carried out varying its diameter in the range of diameter 1-15nm. We find out the reasons why bending Young's modulus and yield strength of a Fe nanopillar are higher than those of tension Young's modulus and yield strength of a Fe nanopillar. Using the mobility parameters of bulk Fe from the experimental study [N. Urabe and J. Weertman, Materials Science and Engineering 18, 41 (1975)], its temperature dependent stress-strain relationship, yield strength and strain hardening modulus are obtained from the dislocation dynamics simulations. Strain rate dependent yield strength and strain hardening modulus of bulk Fe pillars under tension are studied. Temperature dependent creep behaviors of bulk Fe pillars under tension are also studied. To verify the soundness of the present dislocation dynamics studies of the mechanical properties of bulk Fe pillars under tension, the stress vs. strain relationship and dislocation density vs. strain of bulk Fe pillars obtained by us are compared with the published results obtained by S. Queyreau, G. Monnet, and B. Devincre, International Journal of Plasticity 25, 361 (2009).

Computational modelling of mesoscale dislocation patterning and plastic deformation of single crystals

NASA Astrophysics Data System (ADS)

Xia, Shengxu; El-Azab, Anter

2015-07-01

We present a continuum dislocation dynamics model that predicts the formation of dislocation cell structure in single crystals at low strains. The model features a set of kinetic equations of the curl type that govern the space and time evolution of the dislocation density in the crystal. These kinetic equations are coupled to stress equilibrium and deformation kinematics using the eigenstrain approach. A custom finite element method has been developed to solve the coupled system of equations of dislocation kinetics and crystal mechanics. The results show that, in general, dislocations self-organize in patterns under their mutual interactions. However, the famous dislocation cell structure has been found to form only when cross slip is implemented in the model. Cross slip is also found to lower the yield point, increase the hardening rate, and sustain an increase in the dislocation density over the hardening regime. Analysis of the cell structure evolution reveals that the average cell size decreases with the applied stress, which is consistent with the similitude principle.

Pipe and grain boundary diffusion of He in UO 2

DOE Office of Scientific and Technical Information (OSTI.GOV)

Galvin, C. O.T.; Cooper, M. W. D.; Fossati, P. C. M.

Molecular dynamics simulations have been conducted to study the effects of dislocations and grain boundaries on He diffusion inmore » $$\\text{U}{{\\text{O}}_{2}}$$ . Calculations were carried out for the {100}, {110} and {111} $$\\langle 1\\,1\\,0\\rangle $$ edge dislocations, the screw $$\\langle 1\\,1\\,0\\rangle $$ dislocation and Σ5, Σ13, Σ19 and Σ25 tilt grain boundaries. He diffusivity as a function of distance from the dislocation core and grain boundaries was investigated for the temperature range 2300–3000 K. An enhancement in diffusivity was predicted within 20 Å of the dislocations or grain boundaries. Further investigation showed that He diffusion in the edge dislocations follows anisotropic behaviour along the dislocation core, suggesting that pipe diffusion occurs. Here, an Arrhenius plot of He diffusivity against the inverse of temperature was also presented and the activation energy calculated for each structure, as a function of distance from the dislocation or grain boundary.« less

Pipe and grain boundary diffusion of He in UO 2

DOE PAGES

Galvin, C. O.T.; Cooper, M. W. D.; Fossati, P. C. M.; ...

2016-10-12

Molecular dynamics simulations have been conducted to study the effects of dislocations and grain boundaries on He diffusion inmore » $$\\text{U}{{\\text{O}}_{2}}$$ . Calculations were carried out for the {100}, {110} and {111} $$\\langle 1\\,1\\,0\\rangle $$ edge dislocations, the screw $$\\langle 1\\,1\\,0\\rangle $$ dislocation and Σ5, Σ13, Σ19 and Σ25 tilt grain boundaries. He diffusivity as a function of distance from the dislocation core and grain boundaries was investigated for the temperature range 2300–3000 K. An enhancement in diffusivity was predicted within 20 Å of the dislocations or grain boundaries. Further investigation showed that He diffusion in the edge dislocations follows anisotropic behaviour along the dislocation core, suggesting that pipe diffusion occurs. Here, an Arrhenius plot of He diffusivity against the inverse of temperature was also presented and the activation energy calculated for each structure, as a function of distance from the dislocation or grain boundary.« less

Hardening Mechanisms of Silicon Nanospheres: A Molecular Dynamics Study

DTIC Science & Technology

2011-05-01

in single oxide system 111 Figure 5.9 Dislocation motion in double oxide systems 112 x Figure 5.10 Dislocation response to incremental...addressed as no single dislocation loops were ever separated and no diffraction peaks indicative of the -Sn phase were observed. The load vs. displacement...as the diamond cubic structure has angle dependent covalent bonds. Therefore, other potentials have been 20 developed that model the

A molecular dynamics study of tilt grain boundary resistance to slip and heat transfer in nanocrystalline silicon

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, Xiang; Chen, Youping; Xiong, Liming

2014-12-28

We present a molecular dynamics study of grain boundary (GB) resistance to dislocation-mediated slip transfer and phonon-mediated heat transfer in nanocrystalline silicon bicrystal. Three most stable 〈110〉 tilt GBs in silicon are investigated. Under mechanical loading, the nucleation and growth of hexagonal-shaped shuffle dislocation loops are reproduced. The resistances of different GBs to slip transfer are quantified through their constitutive responses. Results show that the Σ3 coherent twin boundary (CTB) in silicon exhibits significantly higher resistance to dislocation motion than the Σ9 GB in glide symmetry and the Σ19 GB in mirror symmetry. The distinct GB strengths are explained bymore » the atomistic details of the dislocation-GB interaction. Under thermal loading, based on a thermostat-induced heat pulse model, the resistances of the GBs to transient heat conduction in ballistic-diffusive regime are characterized. In contrast to the trend found in the dislocation-GB interaction in bicrystal models with different GBs, the resistances of the same three GBs to heat transfer are strikingly different. The strongest dislocation barrier Σ3 CTB is almost transparent to heat conduction, while the dislocation-permeable Σ9 and Σ19 GBs exhibit larger resistance to heat transfer. In addition, simulation results suggest that the GB thermal resistance not only depends on the GB energy but also on the detailed atomic structure along the GBs.« less

Atomistic-Dislocation Dynamics Modelling of Fatigue Microstructure and Crack Initiation

DTIC Science & Technology

2013-01-01

experimental) Brown 󈧊 (Upper Limit’) DD Results Mughrabi & Pschenitzka 󈧉 (Lower Limit) y = 50 nm d, = 1.2 |lm M I 4 Simulations of... Mughrabi . Introduction to the viewpoint set on: Surface effects in cyclic deformation and fatigue. Scr. Metall. Mater., 26(10): 1499-1504, 1992. [3] E...associated with dislocation cores. Acta Materialia, 53:13131321, 2005. [13] H. Mughrabi . The long-range internal stress field in the dislocation wall

Symposium on Continuum Models and Discrete Systems (6th) Held in Dijon, France on June 26 - 29, 1989

DTIC Science & Technology

1986-01-01

regard the I’ Burgers’ vector and the dislocation density tensor as measures of defectiveness. This practice can be given a systematic flavour . To begin...behaviour aims at describing the two main mechanisms of deformation, namely plastic slip of two granules over one another and changes of microstructure as

The coupling technique: A two-wave acoustic method for the study of dislocation dynamics

NASA Astrophysics Data System (ADS)

Gremaud, G.; Bujard, M.; Benoit, W.

1987-03-01

Progress in the study of dislocation dynamics has been achieved using a two-wave acoustic method, which has been called the coupling technique. In this method, the attenuation α and the velocity v of ultrasonic waves are measured in a sample submitted simultaneously to a harmonic stress σ of low frequency. Closed curves Δα(σ) and Δv/v(σ) are drawn during each cycle of the applied stress. The shapes of these curves and their evolution are characteristic of each dislocation motion mechanism which is activated by the low-frequency applied stress. For this reason, the closed curves Δα(σ) and Δv/v(σ) can be considered as signatures of the interaction mechanism which controls the low-frequency dislocation motion. In this paper, the concept of signature is presented and explained with some experimental examples. It will also be shown that theoretical models can be developed which explain very well the experimental results.

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Grydlik, Martyna; Groiss, Heiko; Brehm, Moritz

2012-07-02

We show that suitable pit-patterning of a Si(001) substrate can strongly influence the nucleation and the propagation of dislocations during epitaxial deposition of Si-rich Si{sub 1-x}Ge{sub x} alloys, preferentially gettering misfit segments along pit rows. In particular, for a 250 nm layer deposited by molecular beam epitaxy at x{sub Ge} = 15%, extended film regions appear free of dislocations, by atomic force microscopy, as confirmed by transmission electron microscopy sampling. This result is quite general, as explained by dislocation dynamics simulations, which reveal the key role of the inhomogeneous distribution in stress produced by the pit-patterning.

Three-dimensional analysis of dislocation multiplication during thermal process of grown silicon with different orientations

NASA Astrophysics Data System (ADS)

Gao, B.; Nakano, S.; Harada, H.; Miyamura, Y.; Kakimoto, K.

2017-09-01

We used an advanced 3D model to study the effect of crystal orientation on the dislocation multiplication in single-crystal silicon under accurate control of the cooling history of temperature. The incorporation of the anisotropy effect of the crystal lattice into the model has been explained in detail, and an algorithm for accurate control of the temperature in the furnace has also been presented. This solver can dynamically track the history of dislocation generation for different orientations during thermal processing of single-crystal silicon. Four orientations, [001], [110], [111], and [112], have been examined, and the comparison of dislocation distributions has been provided.

Rapid misfit dislocation characterization in heteroepitaxial III-V/Si thin films by electron channeling contrast imaging

DOE Office of Scientific and Technical Information (OSTI.GOV)

Carnevale, Santino D.; Deitz, Julia I.; Carlin, John A.

Electron channeling contrast imaging (ECCI) is used to characterize misfit dislocations in heteroepitaxial layers of GaP grown on Si(100) substrates. Electron channeling patterns serve as a guide to tilt and rotate sample orientation so that imaging can occur under specific diffraction conditions. This leads to the selective contrast of misfit dislocations depending on imaging conditions, confirmed by dynamical simulations, similar to using standard invisibility criteria in transmission electron microscopy (TEM). The onset and evolution of misfit dislocations in GaP films with varying thicknesses (30 to 250 nm) are studied. This application simultaneously reveals interesting information about misfit dislocations in GaP/Si layersmore » and demonstrates a specific measurement for which ECCI is preferable versus traditional plan-view TEM.« less

Dislocation nucleation facilitated by atomic segregation

NASA Astrophysics Data System (ADS)

Zou, Lianfeng; Yang, Chaoming; Lei, Yinkai; Zakharov, Dmitri; Wiezorek, Jörg M. K.; Su, Dong; Yin, Qiyue; Li, Jonathan; Liu, Zhenyu; Stach, Eric A.; Yang, Judith C.; Qi, Liang; Wang, Guofeng; Zhou, Guangwen

2018-01-01

Surface segregation--the enrichment of one element at the surface, relative to the bulk--is ubiquitous to multi-component materials. Using the example of a Cu-Au solid solution, we demonstrate that compositional variations induced by surface segregation are accompanied by misfit strain and the formation of dislocations in the subsurface region via a surface diffusion and trapping process. The resulting chemically ordered surface regions acts as an effective barrier that inhibits subsequent dislocation annihilation at free surfaces. Using dynamic, atomic-scale resolution electron microscopy observations and theory modelling, we show that the dislocations are highly active, and we delineate the specific atomic-scale mechanisms associated with their nucleation, glide, climb, and annihilation at elevated temperatures. These observations provide mechanistic detail of how dislocations nucleate and migrate at heterointerfaces in dissimilar-material systems.

Molecular dynamics modeling and simulation of void growth in two dimensions

NASA Astrophysics Data System (ADS)

Chang, H.-J.; Segurado, J.; Rodríguez de la Fuente, O.; Pabón, B. M.; LLorca, J.

2013-10-01

The mechanisms of growth of a circular void by plastic deformation were studied by means of molecular dynamics in two dimensions (2D). While previous molecular dynamics (MD) simulations in three dimensions (3D) have been limited to small voids (up to ≈10 nm in radius), this strategy allows us to study the behavior of voids of up to 100 nm in radius. MD simulations showed that plastic deformation was triggered by the nucleation of dislocations at the atomic steps of the void surface in the whole range of void sizes studied. The yield stress, defined as stress necessary to nucleate stable dislocations, decreased with temperature, but the void growth rate was not very sensitive to this parameter. Simulations under uniaxial tension, uniaxial deformation and biaxial deformation showed that the void growth rate increased very rapidly with multiaxiality but it did not depend on the initial void radius. These results were compared with previous 3D MD and 2D dislocation dynamics simulations to establish a map of mechanisms and size effects for plastic void growth in crystalline solids.

Nonperturbative Quantum Nature of the Dislocation–Phonon Interaction

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Mingda; Ding, Zhiwei; Meng, Qingping

Despite the long history of dislocation–phonon interaction studies, there are many problems that have not been fully resolved during this development. These include an incompatibility between a perturbative approach and the long-range nature of a dislocation, the relation between static and dynamic scattering, and their capability of dealing with thermal transport phenomena for bulk material only. Here in this paper, by utilizing a fully quantized dislocation field, which we called a “dislon”, a phonon interacting with a dislocation is renormalized as a quasi-phonon, with shifted quasi-phonon energy, and accompanied by a finite quasi-phonon lifetime, which are reducible to classical results.more » A series of outstanding legacy issues including those above can be directly explained within this unified phonon renormalization approach. For instance, a renormalized phonon naturally resolves the decade-long debate between dynamic and static dislocation–phonon scattering approaches, as two limiting cases. In particular, at nanoscale, both the dynamic and static approaches break down, while the present renormalization approach remains valid by capturing the size effect, showing good agreement with lattice dynamics simulations.« less

Nonperturbative Quantum Nature of the Dislocation–Phonon Interaction

DOE PAGES

Li, Mingda; Ding, Zhiwei; Meng, Qingping; ...

2017-01-31

Despite the long history of dislocation–phonon interaction studies, there are many problems that have not been fully resolved during this development. These include an incompatibility between a perturbative approach and the long-range nature of a dislocation, the relation between static and dynamic scattering, and their capability of dealing with thermal transport phenomena for bulk material only. Here in this paper, by utilizing a fully quantized dislocation field, which we called a “dislon”, a phonon interacting with a dislocation is renormalized as a quasi-phonon, with shifted quasi-phonon energy, and accompanied by a finite quasi-phonon lifetime, which are reducible to classical results.more » A series of outstanding legacy issues including those above can be directly explained within this unified phonon renormalization approach. For instance, a renormalized phonon naturally resolves the decade-long debate between dynamic and static dislocation–phonon scattering approaches, as two limiting cases. In particular, at nanoscale, both the dynamic and static approaches break down, while the present renormalization approach remains valid by capturing the size effect, showing good agreement with lattice dynamics simulations.« less

Microstructure refinement of cold-sprayed copper investigated by electron channeling contrast imaging.

PubMed

Zhang, Yinyin; Brodusch, Nicolas; Descartes, Sylvie; Chromik, Richard R; Gauvin, Raynald

2014-10-01

The electron channeling contrast imaging technique was used to investigate the microstructure of copper coatings fabricated by cold gas dynamic spray. The high velocity impact characteristics for cold spray led to the formation of many substructures, such as high density dislocation walls, dislocation cells, deformation twins, and ultrafine equiaxed subgrains/grains. A schematic model is proposed to explain structure refinement of Cu during cold spray, where an emphasis is placed on the role of dislocation configurations and twinning.

[A microstructural approach to fatigue crack processes in poly crystalline BCC materials]. Progress report

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gerberich, W.W.

1992-12-31

Objective was to study fatigue where a combination of low temperature and cyclic loading produced cyclic cleavage in bcc Fe-base systems. Both dislocation dynamics and quasi-statics of crack growth were probed. This document reviews progress over the past 6 years: hydrogen embrittlement and cleavage, computations (stress near crack tip), dislocation emission from grain boundaries, fracture process zones, and understanding brittle fracture at the atomistic/dislocation scales and at the microscopic/macroscopic scale.

Dislocation Multiplication in the Early Stage of Deformation in Mo Single Crystals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hsiung, L.; Lassila, D.H.

Initial dislocation structure in annealed high-purity Mo single crystals and deformation substructure in a crystal subjected to 1% compression have been examined and studied using transmission electron microscopy (TEM) techniques in order to investigate dislocation multiplication mechanisms in the early stage of plastic deformation. The initial dislocation density is in a range of 10{sup 6} {approx} 10{sup 7} cm{sup -2}, and the dislocation structure is found to contain many grown-in superjogs along dislocation lines. The dislocation density increases to a range of 10{sup 8} {approx} 10{sup 9} cm{sup -2}, and the average jog height is also found to increase aftermore » compressing for a total strain of 1%. It is proposed that the preexisting jogged screw dislocations can act as (multiple) dislocation multiplication sources when deformed under quasi-static conditions. The jog height can increase by stress-induced jog coalescence, which takes place via the lateral migration (drift) of superjogs driven by unbalanced line-tension partials acting on link segments of unequal lengths. The coalescence of superjogs results in an increase of both link length and jog height. Applied shear stress begins to push each link segment to precede dislocation multiplication when link length and jog height are greater than critical lengths. This ''dynamic'' dislocation multiplication source is suggested to be crucial for the dislocation multiplication in the early stage of plastic deformation in Mo.« less

Void effect on mechanical properties of copper nanosheets under biaxial tension by molecular dynamics method

NASA Astrophysics Data System (ADS)

Yang, Zailin; Yang, Qinyou; Zhang, Guowei; Yang, Yong

2018-03-01

The relationship between void size/location and mechanical behavior under biaxial loading of copper nanosheets containing voids are investigated by molecular dynamics method. The void location and the void radius on the model are discussed in the paper. The main reason of break is discovered by the congruent relationship between the shear stress and its dislocations. Dislocations are nucleated at the corner of system and approached to the center of void with increased deformation. Here, a higher stress is required to fail the voided sheets when smaller voids are utilized. The void radius influences the time of destruction. The larger the void radius is, the lower the shear stress and the earlier the model breaks. The void location impacts the dislocation distribution.

Dynamic behavior of tripolar hip endoprostheses under physiological conditions and their effect on stability.

PubMed

Fabry, Christian; Kaehler, Michael; Herrmann, Sven; Woernle, Christoph; Bader, Rainer

2014-01-01

Tripolar systems have been implanted to reduce the risk of recurrent dislocation. However, there is little known about the dynamic behavior of tripolar hip endoprostheses under daily life conditions and achieved joint stability. Hence, the objective of this biomechanical study was to examine the in vivo dynamics and dislocation behavior of two types of tripolar systems compared to a standard total hip replacement (THR) with the same outer head diameter. Several load cases of daily life activities were applied to an eccentric and a concentric tripolar system by an industrial robot. During testing, the motion of the intermediate component was measured using a stereo camera system. Additionally, their behavior under different dislocation scenarios was investigated in comparison to a standard THR. For the eccentric tripolar system, the intermediate component demonstrated the shifting into moderate valgus-positions, regardless of the type of movement. This implant showed the highest resisting torque against dislocation in combination with a large range of motion. In contrast, the concentric tripolar system tended to remain in varus-positions and was primarily moved after stem contact. According to the results, eccentric tripolar systems can work well under in vivo conditions and increase hip joint stability in comparison to standard THRs. Copyright © 2013 IPEM. Published by Elsevier Ltd. All rights reserved.

Design and characterization of thick InxGa1-xAs metamorphic buffer layers grown by hydride vapor phase epitaxy

NASA Astrophysics Data System (ADS)

Schulte, K. L.; Zutter, B. T.; Wood, A. W.; Babcock, S. E.; Kuech, T. F.

2014-03-01

Thick InxGa1-xAs metamorphic buffer layers (MBLs) grown by hydride vapor phase epitaxy (HVPE) were studied. Relationships between MBL properties and growth parameters such as grading rate, cap layer thickness, final xInAs, and deposition temperature (TD) were explored. The MBLs were characterized by measurement of in-plane residual strain (ɛ¦¦), surface etch pit density (EPD), and surface roughness. Capping layer thickness had a strong effect on strain relaxation, with thickly capped samples exhibiting the lowest ɛ¦¦. EPD was higher in samples with thicker caps, reflecting their increased relaxation through dislocation generation. ɛ¦¦ and EPD were weakly affected by the grading rate, making capping layer thickness the primary structural parameter which controls these properties. MBLs graded in discrete steps had similar properties to MBLs with continuous grading. In samples with identical thickness and 10-step grading style, ɛ¦¦ increased almost linearly with final xInAs, while total relaxation stayed relatively constant. Relaxation as a function of xInAs could be described by an equilibrium model in which dislocation nucleation is impeded by the energy of the existing dislocation array. EPD was constant from xInAs = 0 to 0.24 then increased exponentially, which is related to the increased dislocation interaction and blocking seen at higher dislocation densities. RMS roughness increased with xInAs above a certain strain rate (0.15%/µm) samples grown below this level possessed large surface hillocks and high roughness values. The elimination of hillocks at higher values of xInAs is attributed to increased density of surface steps and is related to the out-of-plane component of the burgers vector of the dominant type of 60° dislocation. TD did not affect ɛ¦¦ for samples with a given xInAs. EPD tended to increase with TD, indicating dislocation glide likely is impeded at higher temperatures.

Thermal activation of dislocations in large scale obstacle bypass

NASA Astrophysics Data System (ADS)

Sobie, Cameron; Capolungo, Laurent; McDowell, David L.; Martinez, Enrique

2017-08-01

Dislocation dynamics simulations have been used extensively to predict hardening caused by dislocation-obstacle interactions, including irradiation defect hardening in the athermal case. Incorporating the role of thermal energy on these interactions is possible with a framework provided by harmonic transition state theory (HTST) enabling direct access to thermally activated reaction rates using the Arrhenius equation, including rates of dislocation-obstacle bypass processes. Moving beyond unit dislocation-defect reactions to a representative environment containing a large number of defects requires coarse-graining the activation energy barriers of a population of obstacles into an effective energy barrier that accurately represents the large scale collective process. The work presented here investigates the relationship between unit dislocation-defect bypass processes and the distribution of activation energy barriers calculated for ensemble bypass processes. A significant difference between these cases is observed, which is attributed to the inherent cooperative nature of dislocation bypass processes. In addition to the dislocation-defect interaction, the morphology of the dislocation segments pinned to the defects play an important role on the activation energies for bypass. A phenomenological model for activation energy stress dependence is shown to describe well the effect of a distribution of activation energies, and a probabilistic activation energy model incorporating the stress distribution in a material is presented.

Coupling continuum dislocation transport with crystal plasticity for application to shock loading conditions

DOE PAGES

Luscher, Darby Jon; Mayeur, Jason Rhea; Mourad, Hashem Mohamed; ...

2015-08-05

Here, we have developed a multi-physics modeling approach that couples continuum dislocation transport, nonlinear thermoelasticity, crystal plasticity, and consistent internal stress and deformation fields to simulate the single-crystal response of materials under extreme dynamic conditions. Dislocation transport is modeled by enforcing dislocation conservation at a slip-system level through the solution of advection-diffusion equations. Nonlinear thermoelasticity provides a thermodynamically consistent equation of state to relate stress (including pressure), temperature, energy densities, and dissipation. Crystal plasticity is coupled to dislocation transport via Orowan's expression where the constitutive description makes use of recent advances in dislocation velocity theories applicable under extreme loading conditions.more » The configuration of geometrically necessary dislocation density gives rise to an internal stress field that can either inhibit or accentuate the flow of dislocations. An internal strain field associated with the internal stress field contributes to the kinematic decomposition of the overall deformation. The paper describes each theoretical component of the framework, key aspects of the constitutive theory, and some details of a one-dimensional implementation. Results from single-crystal copper plate impact simulations are discussed in order to highlight the role of dislocation transport and pile-up in shock loading regimes. The main conclusions of the paper reinforce the utility of the modeling approach to shock problems.« less

Study on Dynamic Strain Aging and Low-Cycle Fatigue of Stainless Steel in Ultra-Supercritical Unit

NASA Astrophysics Data System (ADS)

Hongwei, Zhou; Yizhu, He; Jizu, Lv; Sixian, Rao

Dynamic strain aging (DSA) and low-cycle fatigue (LCF) behavior of TP347H stainless steel in ultra-supercritical unit were investigated at 550-650 °C. All the LCF tests were carried out under a fully-reversed, total axial strain control mode at the total strain amplitude from ±0.2% to ±1.0%. The effects of DSA in cyclic stress response, microstructure evolution and fatigue fracture surfaces and fatigue life were investigated in detail. The results show that DSA occurs during tensile, which is manifested as serrated flow in tensile stress-strain curves. The apparent activation energy for appearing of serrations in tensile stress-strain curves was 270 kJ/mol. Pipe diffusion of substitutional solutes such as Cr and Nb along the dislocation core, and strong interactions between segregated solutes and dislocations are considered as the mechanism of DSA. DSA partly restricts dislocation cross-slip, and dislocation cross-slip and planar-slip happen simultaneously during LCF. A lot of planar structures form, which is due to dislocation gliding on the special plane. This localized deformation structures result in many crack initiation sites. Meanwhile, DSA hardening increases cyclic stress response, accelerating crack propagation, which reduces high temperature strain fatigue life of steel.

Dislocation dynamics simulations of plasticity at small scales

DOE Office of Scientific and Technical Information (OSTI.GOV)

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 researchmore » 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.« less

Consideration of the oxide particle-dislocation interaction in 9Cr-ODS steel

NASA Astrophysics Data System (ADS)

Ijiri, Yuta; Oono, N.; Ukai, S.; Yu, Hao; Ohtsuka, S.; Abe, Y.; Matsukawa, Y.

2017-05-01

The interaction between oxide particles and dislocations in a 9Cr-ODS ferritic steel is investigated by both static and in situ TEM observation under dynamic straining conditions and room temperature. The measured obstacle strength (?) of the oxide particles was no greater than 0.80 and the average was 0.63. The dislocation loops around some coarsened particles were also observed. The calculated obstacle strength by a stress formula of the Orowan interaction is nearly equaled to the average experimental value. Not only cross-slip system but also the Orowan interaction should be considered as the main interaction mechanism between oxide particles and dislocation in 9CrODS ferritic steel.

Simulation of uniaxial deformation of hexagonal crystals (Mg, Be)

NASA Astrophysics Data System (ADS)

Vlasova, A. M.; Kesarev, A. G.

2017-12-01

Molecular dynamics (MD) simulations were performed for the nanocompression loading of nanocrystalline magnesium and beryllium modeled by an interatomic potential of the embedded atom method (EAM). It is shown that the main deformation modes are prismatic slip and twinning for magnesium, and only prismatic slip for beryllium. The formation of stable configurations of dislocation grids in magnesium and beryllium was observed. Dislocation networks are formed in the habit plane of the twin in a magnesium nanocrystall. Some dislocation reactions are suggested to explain the appearance of such networks. Shockley partial dislocations in a beryllium nanocrystall form grids in the slip plane. A strong anisotropy between slip systems was observed, which is in agreement with experimental data.

Crack Tip Dislocation Nucleation in FCC Solids

NASA Astrophysics Data System (ADS)

Knap, J.; Sieradzki, K.

1999-02-01

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Meimei; Wang, Leyun; Almer, Jonathan D.

Deformation processes in Grade 91 (Fe–9%Cr–1%Mo–V,Nb) and Grade 92 (Fe–9%Cr–0.5%Mo–2%W–V,Nb) ferritic–martensitic steels were investigated at temperatures between 20 and 650 °C using high-energy synchrotron X-ray diffraction with in situ thermal–mechanical loading. The change of the dislocation density with strain was quantified by X-ray diffraction line profile analysis complemented by transmission electron microscopy measurements. The relationship between dislocation density and strain during uniform deformation was described by a dislocation model, and two critical materials parameters, namely dislocation mean free path and dynamic recovery coefficient, were determined as a function of temperature. Effects of alloy chemistry, thermal–mechanical treatment and temperature on themore » tensile deformation process in Grade 91 and Grade 92 steels can be well understood by the dislocation evolution behavior.« less

Constitutive relations for determining the critical conditions for dynamic recrystallization behavior

NASA Astrophysics Data System (ADS)

Choe, J. I.

2016-04-01

A series mathematical model has been developed for the prediction of flow stress and microstructure evolution during the hot deformation of metals such as copper or austenitic steels with low stacking fault energies, involving features of both diffusional flow and dislocation motion. As the strain rate increases, multiple peaks on the stress-strain curve decrease. At a high strain rate, the stress rises to a single peak, while dynamic recrystallization causes an oscillatory behavior. At a low strain rate (when there is sufficient time for the recrystallizing grains to grow before they become saturated with high dislocation density with an increase in strain rate), the difference in stored stress between recrystallizing and old grains diminishes, resulting in reduced driving force for grain growth and rendering smaller grains in the alloy. The final average grain size at the steady stage (large strain) increases with a decrease in the strain rate. During large strain deformation, grain size reduction accompanying dislocation creep might be balanced by the grain growth at the border delimiting the ranges of realization (field boundary) of the dislocation-creep and diffusion-creep mechanisms.

Three-dimensional imaging of dislocation propagation during crystal growth and dissolution

PubMed Central

Schenk, Anna S.; Kim, Yi-Yeoun; Kulak, Alexander N.; Campbell, James M.; Nisbet, Gareth; Meldrum, Fiona C.; Robinson, Ian K.

2015-01-01

Atomic level defects such as dislocations play key roles in determining the macroscopic properties of crystalline materials 1,2. Their effects range from increased chemical reactivity 3,4 to enhanced mechanical properties 5,6. Dislocations have been widely studied using traditional techniques such as X-ray diffraction and optical imaging. Recent advances have enabled atomic force microscopy to study single dislocations 7 in two-dimensions (2D), while transmission electron microscopy (TEM) can now visualise strain fields in three-dimensions (3D) with near atomic resolution 8–10. However, these techniques cannot offer 3D imaging of the formation or movement of dislocations during dynamic processes. Here, we describe how Bragg Coherent Diffraction Imaging (BCDI) 11,12 can be used to visualize in 3D, the entire network of dislocations present within an individual calcite crystal during repeated growth and dissolution cycles. These investigations demonstrate the potential of BCDI for studying the mechanisms underlying the response of crystalline materials to external stimuli. PMID:26030304

Statistical description of the motion of dislocation kinks in a random field of impurities adsorbed by a dislocation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Petukhov, B. V., E-mail: petukhov@ns.crys.ras.r

2010-01-15

A model has been proposed for describing the influence of impurities adsorbed by dislocation cores on the mobility of dislocation kinks in materials with a high crystalline relief (Peierls barriers). The delay time spectrum of kinks at statistical fluctuations of the impurity density has been calculated for a sufficiently high energy of interaction between impurities and dislocations when the migration potential is not reduced to a random Gaussian potential. It has been shown that fluctuations in the impurity distribution substantially change the character of the migration of dislocation kinks due to the slow decrease in the probability of long delaymore » times. The dependences of the position of the boundary of the dynamic phase transition to a sublinear drift of kinks x {proportional_to} t{sup {delta}} ({delta} {sigma} 1) and the characteristics of the anomalous mobility on the physical parameters (stress, impurity concentration, experimental temperature, etc.) have been calculated.« less

The shear response of copper bicrystals with Σ11 symmetric and asymmetric tilt grain boundaries by molecular dynamics simulation

NASA Astrophysics Data System (ADS)

Zhang, Liang; Lu, Cheng; Tieu, Kiet; Zhao, Xing; Pei, Linqing

2015-04-01

Grain boundaries (GBs) are important microstructure features and can significantly affect the properties of nanocrystalline materials. Molecular dynamics simulation was carried out in this study to investigate the shear response and deformation mechanisms of symmetric and asymmetric Σ11<1 1 0> tilt GBs in copper bicrystals. Different deformation mechanisms were reported, depending on GB inclination angles and equilibrium GB structures, including GB migration coupled to shear deformation, GB sliding caused by local atomic shuffling, and dislocation nucleation from GB. The simulation showed that migrating Σ11(1 1 3) GB under shear can be regarded as sliding of GB dislocations and their combination along the boundary plane. A non-planar structure with dissociated intrinsic stacking faults was prevalent in Σ11 asymmetric GBs of Cu. This type of structure can significantly increase the ductility of bicrystal models under shear deformation. A grain boundary can be a source of dislocation and migrate itself at different stress levels. The intrinsic free volume involved in the grain boundary area was correlated with dislocation nucleation and GB sliding, while the dislocation nucleation mechanism can be different for a grain boundary due to its different equilibrium structures.Grain boundaries (GBs) are important microstructure features and can significantly affect the properties of nanocrystalline materials. Molecular dynamics simulation was carried out in this study to investigate the shear response and deformation mechanisms of symmetric and asymmetric Σ11<1 1 0> tilt GBs in copper bicrystals. Different deformation mechanisms were reported, depending on GB inclination angles and equilibrium GB structures, including GB migration coupled to shear deformation, GB sliding caused by local atomic shuffling, and dislocation nucleation from GB. The simulation showed that migrating Σ11(1 1 3) GB under shear can be regarded as sliding of GB dislocations and their combination along the boundary plane. A non-planar structure with dissociated intrinsic stacking faults was prevalent in Σ11 asymmetric GBs of Cu. This type of structure can significantly increase the ductility of bicrystal models under shear deformation. A grain boundary can be a source of dislocation and migrate itself at different stress levels. The intrinsic free volume involved in the grain boundary area was correlated with dislocation nucleation and GB sliding, while the dislocation nucleation mechanism can be different for a grain boundary due to its different equilibrium structures. Electronic supplementary information (ESI) available: Movies show the evolution of different grain boundaries under shear deformation: S-0, S-54.74, S-70.53-A, S-70.53-B, S-90. See DOI: 10.1039/c4nr07496c

Oscillations of kinks on dislocation lines in crystals and low-temperature transport anomalies as a ``passport'' of newly-induced defects

NASA Astrophysics Data System (ADS)

Mezhov-Deglin, L. P.; Mukhin, S. I.

2011-10-01

The possible interpretation of experimental data on low-temperature anomalies in weakly deformed metallic crystals prepared form ultra-pure lead, copper, and silver, as well as in crystals of 4He is discussed within the previously proposed theoretical picture of dislocations with dynamical kinks. In the case of pure metals the theoretical predictions give a general picture of interaction of conduction electrons in a sample with newly-introduced dislocations, containing dynamic kinks in the Peierls potential relief. In the field of random stresses appearing due to plastic deformation of a sample, kinks on the dislocation line form a set of one-dimensional oscillators in potential wells of different shapes. In the low temperature region at low enough density of defects pinning kinks the inelastic scattering of electrons on kinks should lead to deviations from the Wiedemann-Franz law. In particular, the inelastic scattering on kinks should result in a quadratic temperature dependence of the thermal conductivity in a metallic sample along preferential directions of dislocation axes. In the plane normal to the dislocation axis the elastic large-angle scattering of electrons is prevalent. The kink pinning by a point defect or by additional dislocations as well as the sample annealing leading to the disappearance of kinks should induce suppression of transport anomalies. Thus, the energy interval for the spectrum of kink oscillations restricted by characteristic amplitude of the Peierls relief is a "passport of deformation history" for each specific sample. For instance, in copper the temperature/energy region of the order of 1 K corresponds to it. It is also planned to discuss in the other publication applicability of mechanism of phonon scattering on mobile dislocation kinks and pinning of kinks by impurities in order to explain anomalies of phonon thermal conductivity of 4He crystals and deformed crystals of pure lead in a superconducting state.

Study on the dynamic recrystallization model and mechanism of nuclear grade 316LN austenitic stainless steel

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Shenglong; Zhang, Mingxian; Wu, Huanchun

In this study, the dynamic recrystallization behaviors of a nuclear grade 316LN austenitic stainless steel were researched through hot compression experiment performed on a Gleeble-1500 simulator at temperatures of 900–1250 °C and strain rates of 0.01–1 s{sup −1}. By multiple linear regressions of the flow stress-strain data, the dynamic recrystallization mathematical models of this steel as functions of strain rate, strain and temperature were developed. Then these models were verified in a real experiment. Furthermore, the dynamic recrystallization mechanism of the steel was determined. The results indicated that the subgrains in this steel are formed through dislocations polygonization and thenmore » grow up through subgrain boundaries migration towards high density dislocation areas and subgrain coalescence mechanism. Dynamic recrystallization nucleation performs in grain boundary bulging mechanism and subgrain growth mechanism. The nuclei grow up through high angle grain boundaries migration. - Highlights: •Establish the DRX mathematical models of nuclear grade 316LN stainless steel •Determine the DRX mechanism of this steel •Subgrains are formed through dislocations polygonization. •Subgrains grow up through subgrain boundaries migration and coalescence mechanism. •DRX nucleation performs in grain boundary bulging mechanism and subgrain growth mechanism.« less

Materials properties and dislocation dynamics in InAsP compositionally graded buffers on InP substrates

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jandl, Adam, E-mail: jandl@mit.edu; Bulsara, Mayank T.; Fitzgerald, Eugene A.

The properties of InAs{sub x}P{sub 1−x} compositionally graded buffers grown by metal organic chemical vapor deposition are investigated. We report the effects of strain gradient (ε/thickness), growth temperature, and strain initiation sequence (gradual or abrupt strain introduction) on threading dislocation density, surface roughness, epi-layer relaxation, and tilt. We find that gradual introduction of strain causes increased dislocation densities (>10{sup 6}/cm{sup 2}) and tilt of the epi-layer (>0.1°). A method of abrupt strain initiation is proposed which can result in dislocation densities as low as 1.01 × 10{sup 5} cm{sup −2} for films graded from the InP lattice constant to InAs{sub 0.15}P{sub 0.85}.more » A model for a two-energy level dislocation nucleation system is proposed based on our results.« less

Elastic precursor wave decay in shock-compressed aluminum over a wide range of temperature

NASA Astrophysics Data System (ADS)

Austin, Ryan A.

2018-01-01

The effect of temperature on the dynamic flow behavior of aluminum is considered in the context of precursor wave decay measurements and simulations. In this regard, a dislocation-based model of high-rate metal plasticity is brought into agreement with previous measurements of evolving wave profiles at 300 to 933 K, wherein the amplification of the precursor structure with temperature arises naturally from the dislocation mechanics treatment. The model suggests that the kinetics of inelastic flow and stress relaxation are governed primarily by phonon scattering and radiative damping (sound wave emission from dislocation cores), both of which intensify with temperature. The manifestation of these drag effects is linked to low dislocation density ahead of the precursor wave and the high mobility of dislocations in the face-centered cubic lattice. Simulations performed using other typical models of shock wave plasticity do not reproduce the observed temperature-dependence of elastic/plastic wave structure.

Dislocation nucleation facilitated by atomic segregation

DOE PAGES

Zou, Lianfeng; Yang, Chaoming; Lei, Yinkai; ...

2017-11-27

Surface segregation—the enrichment of one element at the surface, relative to the bulk—is ubiquitous to multi-component materials. Using the example of a Cu–Au solid solution, we demonstrate that compositional variations induced by surface segregation are accompanied by misfit strain and the formation of dislocations in the subsurface region via a surface di˙usion and trapping process. The resulting chemically ordered surface regions acts as an e˙ective barrier that inhibits subsequent dislocation annihilation at free surfaces. Using dynamic, atomic-scale resolution electron microscopy observations and theory modelling, we show that the dislocations are highly active, and we delineate the specific atomic-scale mechanisms associatedmore » with their nucleation, glide, climb, and annihilation at elevated temperatures. As a result, these observations provide mechanistic detail of how dislocations nucleate and migrate at heterointerfaces in dissimilar-material systems.« less

Traumatic anterior shoulder dislocation: a case study of nonoperative management in a mixed martial arts athlete.

PubMed

Sims, Kevin; Spina, Andreo

2009-12-01

To present an evidence-informed approach to the nonoperative management of a first-time, traumatic anterior shoulder dislocation. A 30-year-old mixed martial arts athlete, with no prior shoulder injuries, presented one day following a first-time, traumatic anterior shoulder dislocation. An eight-week, individualized, intensive, nonoperative rehabilitation program was immediately begun upon presentation. Management consisted of immobilization of the shoulder in external rotation and a progressive rehabilitation program aimed at restoring range of motion, strength of the dynamic stabilizers, and proprioception of the shoulder. Eight weeks post-dislocation the patient had regained full range of motion and strength compared to the unaffected limb and apprehension and relocation tests for instability were negative. This case illustrates successful management of a first-time, traumatic, anterior shoulder dislocation using immobilization in external rotation combined with an intensive rehabilitation program.

Traumatic anterior shoulder dislocation: a case study of nonoperative management in a mixed martial arts athlete

PubMed Central

Sims, Kevin; Spina, Andreo

2009-01-01

Objective: To present an evidence-informed approach to the nonoperative management of a first-time, traumatic anterior shoulder dislocation. Clinical Features: A 30-year-old mixed martial arts athlete, with no prior shoulder injuries, presented one day following a first-time, traumatic anterior shoulder dislocation. An eight-week, individualized, intensive, nonoperative rehabilitation program was immediately begun upon presentation. Intervention and Outcome: Management consisted of immobilization of the shoulder in external rotation and a progressive rehabilitation program aimed at restoring range of motion, strength of the dynamic stabilizers, and proprioception of the shoulder. Eight weeks post-dislocation the patient had regained full range of motion and strength compared to the unaffected limb and apprehension and relocation tests for instability were negative. Conclusion: This case illustrates successful management of a first-time, traumatic, anterior shoulder dislocation using immobilization in external rotation combined with an intensive rehabilitation program. PMID:20037691

Assessment of Diagnostic Value of Single View Dynamic Technique in Diagnosis of Developmental Dysplasia of Hip: A Comparison with Static and Dynamic Ultrasond Techniques

PubMed Central

Alamdaran, Seyed Ali; Kazemi, Sahar; Parsa, Ali; Moghadam, Mohammad Hallaj; Feyzi, Ali; Mardani, Reza

2016-01-01

Background: Developmental dysplasia of hip (DDH) is a common childhood disorder, and ultrasonography examination is routinely used for screening purposes. In this study, we aimed to evaluate a modified combined static and dynamic ultrasound technique for the detection of DDH and to compare with the results of static and dynamic ultrasound techniques. Methods: In this cross-sectional study, during 2013- 2015, 300 high-risk infants were evaluated by ultrasound for DDH. Both hips were examined with three techniques: static, dynamic and single view static and dynamic technique. Statistical analysis was performed using SPSS version 11.5. Results: Patients aged 9 days to 83 weeks. 75% of the patients were 1 to 3 months old. Among 600 hip joints, about 5% were immature in static sonography and almost all of them were unstable in dynamic techniques. 0.3% of morphologically normal hips were unstable in dynamic sonography and 9% of unstable hips had normal morphology. The mean β angle differences in coronal view before and after stress maneuver was 14.43±5.47° in unstable hips. Single view static and dynamic technique revealed that all cases with acetabular dysplasia, instability and dislocation, except two dislocations, were detected by dynamic transverse view. For two cases, Ortolani maneuver showed femoral head reversibility in dislocated hips. Using single view static and dynamic technique was indicative and applicable for detection of more than 99% of cases. Conclusion: Single view static and dynamic technique not only is a fast and easy technique, but also it is of high diagnostic value in assessment of DDH. PMID:27847852

Characterization of Dislocations in Semiconductor Heterostructures Using X-ray Rocking Curve Pendellösung

NASA Astrophysics Data System (ADS)

Althowibi, Fahad A.; Ayers, John E.

2018-02-01

In this work we investigated the dislocation-dependent behavior of Pendellösung fringes from two types of semiconductor heterostructures: a uniform-composition InGaAs epitaxial layer grown on a GaAs (001) substrate with an intermediate step-graded InGaAs buffer, and an InGaAs/InAlAs high electron mobility transistor grown on an InP (001) substrate. Dynamical x-ray diffraction simulations were carried out in the 004, 115,135, and 117 geometry, assuming Cu kα1 incident radiation, for both structures. The dislocation density strongly affects the intensities and widths of Pendellösung fringes, and we have established quantitative relationships which will allow characterization of the dislocation density.

High Strain Rate Tensile Testing of Silver Nanowires: Rate-Dependent Brittle-to-Ductile Transition.

PubMed

Ramachandramoorthy, Rajaprakash; Gao, Wei; Bernal, Rodrigo; Espinosa, Horacio

2016-01-13

The characterization of nanomaterials under high strain rates is critical to understand their suitability for dynamic applications such as nanoresonators and nanoswitches. It is also of great theoretical importance to explore nanomechanics with dynamic and rate effects. Here, we report in situ scanning electron microscope (SEM) tensile testing of bicrystalline silver nanowires at strain rates up to 2/s, which is 2 orders of magnitude higher than previously reported in the literature. The experiments are enabled by a microelectromechanical system (MEMS) with fast response time. It was identified that the nanowire plastic deformation has a small activation volume (<10b(3)), suggesting dislocation nucleation as the rate controlling mechanism. Also, a remarkable brittle-to-ductile failure mode transition was observed at a threshold strain rate of 0.2/s. Transmission electron microscopy (TEM) revealed that along the nanowire, dislocation density and spatial distribution of plastic regions increase with increasing strain rate. Furthermore, molecular dynamic (MD) simulations show that deformation mechanisms such as grain boundary migration and dislocation interactions are responsible for such ductility. Finally, the MD and experimental results were interpreted using dislocation nucleation theory. The predicted yield stress values are in agreement with the experimental results for strain rates above 0.2/s when ductility is pronounced. At low strain rates, random imperfections on the nanowire surface trigger localized plasticity, leading to a brittle-like failure.

Theory of electron–phonon–dislon interacting system—toward a quantized theory of dislocations

DOE PAGES

Li, Mingda; Tsurimaki, Yoichiro; Meng, Qingping; ...

2018-02-05

In this paper, we provide a comprehensive theoretical framework to study how crystal dislocations influence the functional properties of materials, based on the idea of a quantized dislocation, namely a 'dislon'. In contrast to previous work on dislons which focused on exotic phenomenology, here we focus on their theoretical structure and computational power. We first provide a pedagogical introduction that explains the necessity and benefits of taking the dislon approach and why the dislon Hamiltonian takes its current form. Then, we study the electron–dislocation and phonon–dislocation scattering problems using the dislon formalism. Both the effective electron and phonon theories aremore » derived, from which the role of dislocations on electronic and phononic transport properties is computed. Compared with traditional dislocation scattering studies, which are intrinsically single-particle, low-order perturbation and classical quenched defect in nature, the dislon theory not only allows easy incorporation of quantum many-body effects such as electron correlation, electron–phonon interaction, and higher-order scattering events, but also allows proper consideration of the dislocation's long-range strain field and dynamic aspects on equal footing for arbitrary types of straight-line dislocations. This means that instead of developing individual models for specific dislocation scattering problems, the dislon theory allows for the calculation of electronic structure and electrical transport, thermal transport, optical and superconducting properties, etc, under one unified theory. Furthermore, the dislon theory has another advantage over empirical models in that it requires no fitting parameters. The dislon theory could serve as a major computational tool to understand the role of dislocations on multiple materials' functional properties at an unprecedented level of clarity, and may have wide applications in dislocated energy materials.« less

Theory of electron–phonon–dislon interacting system—toward a quantized theory of dislocations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Mingda; Tsurimaki, Yoichiro; Meng, Qingping

In this paper, we provide a comprehensive theoretical framework to study how crystal dislocations influence the functional properties of materials, based on the idea of a quantized dislocation, namely a 'dislon'. In contrast to previous work on dislons which focused on exotic phenomenology, here we focus on their theoretical structure and computational power. We first provide a pedagogical introduction that explains the necessity and benefits of taking the dislon approach and why the dislon Hamiltonian takes its current form. Then, we study the electron–dislocation and phonon–dislocation scattering problems using the dislon formalism. Both the effective electron and phonon theories aremore » derived, from which the role of dislocations on electronic and phononic transport properties is computed. Compared with traditional dislocation scattering studies, which are intrinsically single-particle, low-order perturbation and classical quenched defect in nature, the dislon theory not only allows easy incorporation of quantum many-body effects such as electron correlation, electron–phonon interaction, and higher-order scattering events, but also allows proper consideration of the dislocation's long-range strain field and dynamic aspects on equal footing for arbitrary types of straight-line dislocations. This means that instead of developing individual models for specific dislocation scattering problems, the dislon theory allows for the calculation of electronic structure and electrical transport, thermal transport, optical and superconducting properties, etc, under one unified theory. Furthermore, the dislon theory has another advantage over empirical models in that it requires no fitting parameters. The dislon theory could serve as a major computational tool to understand the role of dislocations on multiple materials' functional properties at an unprecedented level of clarity, and may have wide applications in dislocated energy materials.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hu, Shenyang; Setyawan, Wahyu; Joshi, Vineet V.

Xe gas bubble superlattice formation is observed in irradiated uranium–10 wt% molybdenum (U10Mo) fuels. However, the thermodynamic properties of the bubbles (the relationship among bubble size, equilibrium Xe concentration, and bubble pressure) and the mechanisms of bubble growth and superlattice formation are not well known. In this work, molecular dynamics is used to study these properties and mechanisms. The results provide important inputs for quantitative mesoscale models of gas bubble evolution and fuel performance. In the molecular dynamics simulations, the embedded-atom method (EAM) potential of U10Mo-Xe (Smirnova et al. 2013) is employed. Initial gas bubbles with low Xe concentration aremore » generated in a U10Mo single crystal. Then Xe atom atoms are continuously added into the bubbles, and the evolution of pressure and dislocation emission around the bubbles is analyzed. The relationship between pressure, equilibrium Xe concentration, and radius of the bubbles is established. It was found that the gas bubble growth is accompanied by partial dislocation emission, which results in a star-shaped dislocation structure and an anisotropic stress field. The emitted partial dislocations have a Burgers vector along the <111> direction and a slip plane of (11-2). Dislocation loop punch-out was not observed. A tensile stress was found along <110> directions around the bubble, favoring the nucleation and formation of a face-centered cubic bubble superlattice in body-centered cubic U10Mo fuels.« less

Binary dislocation junction formation and strength in hexagonal close-packed crystals

DOE PAGES

Wu, Chi -Chin; Aubry, Sylvie; Arsenlis, Athanasios; ...

2015-12-17

This work examines binary dislocation interactions, junction formation and junction strengths in hexagonal close-packed ( hcp ) crystals. Through a line-tension model and dislocation dynamics (DD) simulations, the interaction and dissociation of different sets of binary junctions are investigated involving one dislocation on the (011¯0) prismatic plane and a second dislocation on one of the following planes: (0001) basal, (11¯00) prismatic, (11¯01) primary pyramidal, or (2¯112) secondary pyramidal. Varying pairs of Burgers vectors are chosen from among the common types the basal type < a > 1/3 < 112¯0 >, prismatic type < c > <0001>, and pyramidal type 1/3 < 112¯3¯ >. For binary interaction due to dislocation intersection, both the analytical results and DD-simulations indicate a relationship between symmetry of interaction maps and the relative magnitude of the Burgers vectors that constitute the junction. Using analytical formulae, a simple regressive model is also developed to represent the junction yield surface. The equation is treated as a degenerated super elliptical equation to quantify the aspect ratio and tilting angle. Lastly, the results provide analytical insights on binary dislocation interactions that may occur in general hcp metals.« less

Dislocation creation and void nucleation in FCC ductile metals under tensile loading: a general microscopic picture.

PubMed

Pang, Wei-Wei; Zhang, Ping; Zhang, Guang-Cai; Xu, Ai-Guo; Zhao, Xian-Geng

2014-11-10

Numerous theoretical and experimental efforts have been paid to describe and understand the dislocation and void nucleation processes that are fundamental for dynamic fracture modeling of strained metals. To date an essential physical picture on the self-organized atomic collective motions during dislocation creation, as well as the essential mechanisms for the void nucleation obscured by the extreme diversity in structural configurations around the void nucleation core, is still severely lacking in literature. Here, we depict the origin of dislocation creation and void nucleation during uniaxial high strain rate tensile processes in face-centered-cubic (FCC) ductile metals. We find that the dislocations are created through three distinguished stages: (i) Flattened octahedral structures (FOSs) are randomly activated by thermal fluctuations; (ii) The double-layer defect clusters are formed by self-organized stacking of FOSs on the close-packed plane; (iii) The stacking faults are formed and the Shockley partial dislocations are created from the double-layer defect clusters. Whereas, the void nucleation is shown to follow a two-stage description. We demonstrate that our findings on the origin of dislocation creation and void nucleation are universal for a variety of FCC ductile metals with low stacking fault energies.

A constitutive model accounting for strain ageing effects on work-hardening. Application to a C-Mn steel

NASA Astrophysics Data System (ADS)

Ren, Sicong; Mazière, Matthieu; Forest, Samuel; Morgeneyer, Thilo F.; Rousselier, Gilles

2017-12-01

One of the most successful models for describing the Portevin-Le Chatelier effect in engineering applications is the Kubin-Estrin-McCormick model (KEMC). In the present work, the influence of dynamic strain ageing on dynamic recovery due to dislocation annihilation is introduced in order to improve the KEMC model. This modification accounts for additional strain hardening rate due to limited dislocation annihilation by the diffusion of solute atoms and dislocation pinning at low strain rate and/or high temperature. The parameters associated with this novel formulation are identified based on tensile tests for a C-Mn steel at seven temperatures ranging from 20 °C to 350 °C. The validity of the model and the improvement compared to existing models are tested using 2D and 3D finite element simulations of the Portevin-Le Chatelier effect in tension.

Advanced time integration algorithms for dislocation dynamics simulations of work hardening

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sills, Ryan B.; Aghaei, Amin; Cai, Wei

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

Dislocation-mediated growth of bacterial cell walls

PubMed Central

Amir, Ariel; Nelson, David R.

2012-01-01

Recent experiments have illuminated a remarkable growth mechanism of rod-shaped bacteria: proteins associated with cell wall extension move at constant velocity in circles oriented approximately along the cell circumference [Garner EC, et al., (2011) Science 333:222–225], [Domínguez-Escobar J, et al. (2011) Science 333:225–228], [van Teeffelen S, et al. (2011) PNAS 108:15822–15827]. We view these as dislocations in the partially ordered peptidoglycan structure, activated by glycan strand extension machinery, and study theoretically the dynamics of these interacting defects on the surface of a cylinder. Generation and motion of these interacting defects lead to surprising effects arising from the cylindrical geometry, with important implications for growth. We also discuss how long range elastic interactions and turgor pressure affect the dynamics of the fraction of actively moving dislocations in the bacterial cell wall. PMID:22660931

Advanced time integration algorithms for dislocation dynamics simulations of work hardening

DOE PAGES

Sills, Ryan B.; Aghaei, Amin; Cai, Wei

2016-04-25

Efficient time integration is a necessity for dislocation dynamics simulations of work hardening to achieve experimentally relevant strains. In this work, an efficient time integration scheme using a high order explicit method with time step subcycling and a newly-developed collision detection algorithm are evaluated. First, time integrator performance is examined for an annihilating Frank–Read source, showing the effects of dislocation line collision. The integrator with subcycling is found to significantly out-perform other integration schemes. The performance of the time integration and collision detection algorithms is then tested in a work hardening simulation. The new algorithms show a 100-fold speed-up relativemore » to traditional schemes. As a result, subcycling is shown to improve efficiency significantly while maintaining an accurate solution, and the new collision algorithm allows an arbitrarily large time step size without missing collisions.« less

Three-dimensional imaging of dislocation dynamics during the hydriding phase transformation

NASA Astrophysics Data System (ADS)

Ulvestad, A.; Welland, M. J.; Cha, W.; Liu, Y.; Kim, J. W.; Harder, R.; Maxey, E.; Clark, J. N.; Highland, M. J.; You, H.; Zapol, P.; Hruszkewycz, S. O.; Stephenson, G. B.

2017-05-01

Crystallographic imperfections significantly alter material properties and their response to external stimuli, including solute-induced phase transformations. Despite recent progress in imaging defects using electron and X-ray techniques, in situ three-dimensional imaging of defect dynamics remains challenging. Here, we use Bragg coherent diffractive imaging to image defects during the hydriding phase transformation of palladium nanocrystals. During constant-pressure experiments we observe that the phase transformation begins after dislocation nucleation close to the phase boundary in particles larger than 300 nm. The three-dimensional phase morphology suggests that the hydrogen-rich phase is more similar to a spherical cap on the hydrogen-poor phase than to the core-shell model commonly assumed. We substantiate this using three-dimensional phase field modelling, demonstrating how phase morphology affects the critical size for dislocation nucleation. Our results reveal how particle size and phase morphology affects transformations in the PdH system.

Implicit integration methods for dislocation dynamics

DOE PAGES

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

2015-01-20

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

Dislocation dynamics modelling of the ductile-brittle-transition

NASA Astrophysics Data System (ADS)

Hennecke, Thomas; Hähner, Peter

2009-07-01

Many materials like silicon, tungsten or ferritic steels show a transition between high temperature ductile fracture with stable crack grow and high deformation energy absorption and low temperature brittle fracture in an unstable and low deformation mode, the ductile-brittle-transition. Especially in steels, the temperature transition is accompanied by a strong increase of the measured fracture toughness over a certain temperature range and strong scatter in the toughness data in this transition regime. The change in fracture modes is affected by dynamic interactions between dislocations and the inhomogeneous stress fields of notches and small cracks. In the present work a dislocation dynamics model for the ductile-brittle-transition is proposed, which takes those interactions into account. The model can explain an increase with temperature of apparent toughness in the quasi-brittle regime and different levels of scatter in the different temperature regimes. Furthermore it can predict changing failure sites in materials with heterogeneous microstructure. Based on the model, the effects of crack tip blunting, stress state, external strain rate and irradiation-induced changes in the plastic flow properties can be discussed.

Nonlinear Light Dynamics in Multi-Core Structures

DTIC Science & Technology

2017-02-27

be generated in continuous- discrete optical media such as multi-core optical fiber or waveguide arrays; localisation dynamics in a continuous... discrete nonlinear system. Detailed theoretical analysis is presented of the existence and stability of the discrete -continuous light bullets using a very...and pulse compression using wave collapse (self-focusing) energy localisation dynamics in a continuous- discrete nonlinear system, as implemented in a

Critical Issues on Materials for Gen-IV Reactors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Caro, M; Marian, J; Martinez, E

2009-02-27

Within the LDRD on 'Critical Issues on Materials for Gen-IV Reactors' basic thermodynamics of the Fe-Cr alloy and accurate atomistic modeling were used to help develop the capability to predict hardening, swelling and embrittlement using the paradigm of Multiscale Materials Modeling. Approaches at atomistic and mesoscale levels were linked to build-up the first steps in an integrated modeling platform that seeks to relate in a near-term effort dislocation dynamics to polycrystal plasticity. The requirements originated in the reactor systems under consideration today for future sources of nuclear energy. These requirements are beyond the present day performance of nuclear materials andmore » calls for the development of new, high temperature, radiation resistant materials. Fe-Cr alloys with 9-12% Cr content are the base matrix of advanced ferritic/martensitic (FM) steels envisaged as fuel cladding and structural components of Gen-IV reactors. Predictive tools are needed to calculate structural and mechanical properties of these steels. This project represents a contribution in that direction. The synergy between the continuous progress of parallel computing and the spectacular advances in the theoretical framework that describes materials have lead to a significant advance in our comprehension of materials properties and their mechanical behavior. We took this progress to our advantage and within this LDRD were able to provide a detailed physical understanding of iron-chromium alloys microstructural behavior. By combining ab-initio simulations, many-body interatomic potential development, and mesoscale dislocation dynamics we were able to describe their microstructure evolution. For the first time in the case of Fe-Cr alloys, atomistic and mesoscale were merged and the first steps taken towards incorporating ordering and precipitation effects into dislocation dynamics (DD) simulations. Molecular dynamics (MD) studies of the transport of self-interstitial, vacancy and point defect clusters in concentrated Fe-Cr alloys were performed for future diffusion data calculations. A recently developed parallel MC code with displacement allowed us to predict the evolution of the defect microstructures, local chemistry changes, grain boundary segregation and precipitation resulting from radiation enhanced diffusion. We showed that grain boundaries, dislocations and free surfaces are not preferential for alpha-prime precipitation, and explained experimental observations of short-range order (SRO) in Fe-rich FeCr alloys. Our atomistic studies of dislocation hardening allowed us to obtain dislocation mobility functions for BCC pure iron and Fe-Cr and determine for FCC metals the dislocation interaction with precipitates with a description to be used in Dislocation Dynamic (DD) codes. A Synchronous parallel Kinetic Monte Carlo code was developed and tested which promises to expand the range of applicability of kMC simulations. This LDRD furthered the limits of the available science on the thermodynamic and mechanic behavior of metallic alloys and extended the application of physically-based multiscale materials modeling to cases of severe temperature and neutron fluence conditions in advanced future nuclear reactors. The report is organized as follows: after a brief introduction, we present the research activities, and results obtained. We give recommendations on future LLNL activities that may contribute to the progress in this area, together with examples of possible research lines to be supported.« less

Solute softening and defect generation during prismatic slip in magnesium alloys

NASA Astrophysics Data System (ADS)

Yi, Peng; Cammarata, Robert C.; Falk, Michael L.

2017-12-01

Temperature and solute effects on prismatic slip of 〈a〉 dislocations in Mg are studied using molecular dynamics simulation. Prismatic slip is controlled by the low mobility screw dislocation. The screw dislocation glides on the prismatic plane through alternating cross-slip between the basal plane and the prismatic plane. In doing so, it exhibits a locking-unlocking mechanism at low temperatures and a more continuous wavy propagation at high temperatures. The dislocation dissociates into partials on the basal plane and the constriction formation of the partials is identified to be the rate-limiting process for unlocking. In addition, the diffusion of partials on the basal plane enables the formation of jogs and superjogs for prismatic slip, which lead to the generation of vacancies and dislocation loops. Solute softening in Mg alloys was observed in the presence of both Al and Y solute. The softening in prismatic slip is found to be due to solute pinning on the basal plane, instead of the relative energy change of the screw dislocation on the basal and prismatic planes, as has been hypothesized.

Evolution of dislocation loops in austenitic stainless steels implanted with high concentration of hydrogen

NASA Astrophysics Data System (ADS)

Zheng, Zhongcheng; Gao, Ning; Tang, Rui; Yu, Yanxia; Zhang, Weiping; Shen, Zhenyu; Long, Yunxiang; Wei, Yaxia; Guo, Liping

2017-10-01

It has been found that under certain conditions, hydrogen retention would be strongly enhanced in irradiated austenitic stainless steels. To investigate the effect of the retained hydrogen on the defect microstructure, AL-6XN stainless steel specimens were irradiated with low energy (100 keV) H2+ so that high concentration of hydrogen was injected into the specimens while considerable displacement damage dose (up to 7 dpa) was also achieved. Irradiation induced dislocation loops and voids were characterised by transmission electron microscopy. For specimens irradiated to 7 dpa at 290 °C, dislocation loops with high number density were found and the void swelling was observed. At 380 °C, most of dislocation loops were unfaulted and tangled at 7 dpa, and the void swellings were observed at 5 dpa and above. Combining the data from low dose in previous work to high dose, four stages of dislocation loops evolution with hydrogen retention were suggested. Finally, molecular dynamics simulation was made to elucidate the division of large dislocation loops under irradiation.

Hall-petch law revisited in terms of collective dislocation dynamics.

PubMed

Louchet, François; Weiss, Jérôme; Richeton, Thiebaud

2006-08-18

The Hall-Petch (HP) law, that accounts for the effect of grain size on the plastic yield stress of polycrystals, is revisited in terms of the collective motion of interacting dislocations. Sudden relaxation of incompatibility stresses in a grain triggers aftershocks in the neighboring ones. The HP law results from a scaling argument based on the conservation of the elastic energy during such transfers. The Hall-Petch law breakdown for nanometric sized grains is shown to stem from the loss of such a collective behavior as grains start deforming by successive motion of individual dislocations.

Continuous description of a grain boundary in olivine from atomic scale simulations: the role of disclinations

NASA Astrophysics Data System (ADS)

Cordier, P.; Sun, X.; Fressengeas, C.; Taupin, V.

2015-12-01

A crossover between atomistic description and continuous representation of grain boundaries in polycrystals is set-up to model the periodic arrays of structural units by using dislocation and disclination dipole arrays along grain boundaries. Continuous modeling of the boundary is built by bottom-up processing, meaning that the strain, rotation, curvature, disclination and dislocation density fields are calculated by using the discrete atomic positions generated by molecular dynamics simulations. Continuous modeling of a 18.9° symmetric tilt boundary in copper [1] is conducted as a benchmark case. Its accuracy is validated by comparison with a similar recent technique [2]. Then, results on the 60.8° Mg2SiO4 tilt boundary [3-4] are presented. By linking the atomistic description with continuum mechanics representations, they provide new insights into the structure of the grain boundary. [1] Fressengeas, C., Taupin, V., Capolungo, L., 2014. Continuous modelling of the structure of symmetric tilt boundaries. Int. J. Solids Struct. 51, 1434-1441. [2] Zimmerman, J.A., Bammann, D.J., Gao, H., 2009. Deformation gradients for continuum mechanical analysis of atomistic simulations. Int. J. Solids Struct. 46, 238-253. [3] Cordier, P., Demouchy, S., Beausir, B., Taupin, V., Barou, F., Fressengeas, C., 2014. Disclinations provide the missing mechanism for deforming olivine-rich rocks in the mantle. Nature 507, 51-56. [4] Adjaoud, O., Marquardt, K., Jahn, S., 2012. Atomic structures and energies of grain boundaries in Mg2SiO4 forsterite from atomistic modeling. Phys. Chem. Miner. 39, 749-760.

Mathematical and Computational Aspects of Multiscale Materials Modeling, Mathematics-Numerical analysis, Section II.A.a.3.4, Conference and symposia organization II.A.2.a

DTIC Science & Technology

2015-02-04

dislocation dynamics models ( DDD ), continuum representations). Coupling of these models is difficult. Coupling of atomistics and DDD models has been...explored to some extent, but the coupling between DDD and continuum models of the evolution of large populations of dislocations is essentially unexplored

Metal viscoplasticity with two-temperature thermodynamics and two dislocation densities

NASA Astrophysics Data System (ADS)

Roy Chowdhury, Shubhankar; Kar, Gurudas; Roy, Debasish; Reddy, J. N.

2018-03-01

Posed within the two-temperature theory of non-equilibrium thermodynamics, we propose a model for thermoviscoplastic deformation in metals. We incorporate the dynamics of dislocation densities-mobile and forest—that play the role of internal state variables in the formulation. The description based on two temperatures appears naturally when one recognizes that the thermodynamic system undergoing viscoplastic deformation is composed of two weakly interacting subsystems, viz. a kinetic-vibrational subsystem of the vibrating atomic lattices and a configurational subsystem of the slower degrees of freedom relating to defect motion, each with its own temperature. Starting with a basic model that involves only homogeneous deformation, a three-dimensional model for inhomogeneous viscoplasticity applicable to finite deformation is charted out in an overstress driven viscoplastic deformation framework. The model shows how the coupled evolutions of mobile and forest dislocation densities, which are critically influenced by the dynamics of configurational temperature, govern the strength and ductility of the metal. Unlike most contemporary models, the current proposal also affords a prediction of certain finer details as observed in the experimental data on stress-strain behaviour of metals and this in turn enhances the understanding of the evolving and interacting dislocation densities.

Velocity statistics for interacting edge dislocations in one dimension from Dyson's Coulomb gas model.

PubMed

Jafarpour, Farshid; Angheluta, Luiza; Goldenfeld, Nigel

2013-10-01

The dynamics of edge dislocations with parallel Burgers vectors, moving in the same slip plane, is mapped onto Dyson's model of a two-dimensional Coulomb gas confined in one dimension. We show that the tail distribution of the velocity of dislocations is power law in form, as a consequence of the pair interaction of nearest neighbors in one dimension. In two dimensions, we show the presence of a pairing phase transition in a system of interacting dislocations with parallel Burgers vectors. The scaling exponent of the velocity distribution at effective temperatures well below this pairing transition temperature can be derived from the nearest-neighbor interaction, while near the transition temperature, the distribution deviates from the form predicted by the nearest-neighbor interaction, suggesting the presence of collective effects.

Gradient Plasticity Model and its Implementation into MARMOT

DOE Office of Scientific and Technical Information (OSTI.GOV)

Barker, Erin I.; Li, Dongsheng; Zbib, Hussein M.

2013-08-01

The influence of strain gradient on deformation behavior of nuclear structural materials, such as boby centered cubic (bcc) iron alloys has been investigated. We have developed and implemented a dislocation based strain gradient crystal plasticity material model. A mesoscale crystal plasticity model for inelastic deformation of metallic material, bcc steel, has been developed and implemented numerically. Continuum Dislocation Dynamics (CDD) with a novel constitutive law based on dislocation density evolution mechanisms was developed to investigate the deformation behaviors of single crystals, as well as polycrystalline materials by coupling CDD and crystal plasticity (CP). The dislocation density evolution law in thismore » model is mechanism-based, with parameters measured from experiments or simulated with lower-length scale models, not an empirical law with parameters back-fitted from the flow curves.« less

Theory of electron-phonon-dislon interacting system—toward a quantized theory of dislocations

NASA Astrophysics Data System (ADS)

Li, Mingda; Tsurimaki, Yoichiro; Meng, Qingping; Andrejevic, Nina; Zhu, Yimei; Mahan, Gerald D.; Chen, Gang

2018-02-01

We provide a comprehensive theoretical framework to study how crystal dislocations influence the functional properties of materials, based on the idea of a quantized dislocation, namely a ‘dislon’. In contrast to previous work on dislons which focused on exotic phenomenology, here we focus on their theoretical structure and computational power. We first provide a pedagogical introduction that explains the necessity and benefits of taking the dislon approach and why the dislon Hamiltonian takes its current form. Then, we study the electron-dislocation and phonon-dislocation scattering problems using the dislon formalism. Both the effective electron and phonon theories are derived, from which the role of dislocations on electronic and phononic transport properties is computed. Compared with traditional dislocation scattering studies, which are intrinsically single-particle, low-order perturbation and classical quenched defect in nature, the dislon theory not only allows easy incorporation of quantum many-body effects such as electron correlation, electron-phonon interaction, and higher-order scattering events, but also allows proper consideration of the dislocation’s long-range strain field and dynamic aspects on equal footing for arbitrary types of straight-line dislocations. This means that instead of developing individual models for specific dislocation scattering problems, the dislon theory allows for the calculation of electronic structure and electrical transport, thermal transport, optical and superconducting properties, etc, under one unified theory. Furthermore, the dislon theory has another advantage over empirical models in that it requires no fitting parameters. The dislon theory could serve as a major computational tool to understand the role of dislocations on multiple materials’ functional properties at an unprecedented level of clarity, and may have wide applications in dislocated energy materials.

Static Recovery Modeling of Dislocation Density in a Cold Rolled Clad Aluminum Alloy

NASA Astrophysics Data System (ADS)

Penlington, Alex

Clad alloys feature one or more different alloys bonded to the outside of a core alloy, with non-equilibrium, interalloy interfaces. There is limited understanding of the recovery and recrystallization behaviour of cold rolled clad aluminum alloys. In order to optimize the properties of such alloys, new heat treatment processes may be required that differ from what is used for the monolithic alloys. This study examines the recovery behaviour of a cold rolled Novelis Fusion(TM) alloy containing an AA6XXX core with an AA3003 cladding on one side. The bond between alloys appears microscopically discrete and continuous, but has a 30 microm wide chemical gradient. The as-deformed structure at the interalloy region consists of pancaked sub-grains with dislocations at the misorientation boundaries and a lower density organized within the more open interiors. X-ray line broadening was used to extract the dislocation density from the interalloy region and an equivalently deformed AA6XXX following static annealing using a modified Williamson-Hall analysis. This analysis assumed that Gaussian broadening contributions in a pseudo-Voigt function corresponded only to strain from dislocations. The kinetics of the dislocation density evolution to recrystallization were studied isothermally at 2 minute intervals, and isochronally at 175 and 205°C. The data fit the Nes model, in which the interalloy region recovered faster than AA6XXX at 175°C, but was slower at 205°C. This was most likely caused by change in texture and chemistry within this region such as over-aging of AA6XXX . Simulation of a continuous annealing and self homogenization process both with and without pre-recovery indicates a detectable, though small change in the texture and grain size in the interalloy region.

Cross-slip in face-centered cubic metals: a general Escaig stress-dependent activation energy line tension model

NASA Astrophysics Data System (ADS)

Malka-Markovitz, Alon; Mordehai, Dan

2018-02-01

Cross-slip is a dislocation mechanism by which screw dislocations can change their glide plane. This thermally activated mechanism is an important mechanism in plasticity and understanding the energy barrier for cross-slip is essential to construct reliable cross-slip rules in dislocation models. In this work, we employ a line tension model for cross-slip of screw dislocations in face-centred cubic (FCC) metals in order to calculate the energy barrier under Escaig stresses. The analysis shows that the activation energy is proportional to the stacking fault energy, the unstressed dissociation width and a typical length for cross-slip along the dislocation line. Linearisation of the interaction forces between the partial dislocations yields that this typical length is related to the dislocation length that bows towards constriction during cross-slip. We show that the application of Escaig stresses on both the primary and the cross-slip planes varies the typical length for cross-slip and we propose a stress-dependent closed form expression for the activation energy for cross-slip in a large range of stresses. This analysis results in a stress-dependent activation volume, corresponding to the typical volume surrounding the stressed dislocation at constriction. The expression proposed here is shown to be in agreement with previous models, and to capture qualitatively the essentials found in atomistic simulations. The activation energy function can be easily implemented in dislocation dynamics simulations, owing to its simplicity and universality.

Extreme Response in Tension and Compression of Tantalum

NASA Astrophysics Data System (ADS)

Remington, Tane Perry

This research on a model bcc metal, tantalum, has three components: the study of tensile failure; defects generated under a nanoindenter; and dislocation velocities in an extreme regime generated by pulsed lasers. The processes of dynamic failure by spalling were established in nano, poly, and mono crystalline tantalum in recovery experiments following laser compression and release. The process of spall was characterized by different techniques: optical microscopy, scanning electron microscopy, microcomputerized tomography and electron backscatter diffraction. Additionally, the pull back signal was measured by VISAR and the pressure decay was compared with HYADES simulations. There are clear differences in the microscopic fracture mechanisms, dictated by the grain sizes. In the nano and poly crystals, spalling occurred by ductile fracture favoring grain boundaries. In the monocrystals, grain boundaries are absent, and the process was of ductile failure by void initiation, growth and coalescence. The spall strength of single crystalline tantalum was higher than the poly and nano crystals. It was experimentally confirmed that spall strength in tantalum increases with strain rate. In order to generate dislocations close to the surface, single crystalline tantalum with orientations (100), (110) and (111) was nanoindented with a Berkovich tip. Atomic force microscopy showed pile-ups of dislocations around the perimeter of the nanoindentations. Sections of nanoindentations were focused ion beam cut into transmission electron microscope foils. The mechanisms of deformation under a nanoindentation in tantalum were identified and quantified. Molecular dynamics simulations were conducted and the simulated plastic deformation proceeds by the formation of nanotwins, which rapidly evolve into shear dislocation loops. Dislocation densities under the indenter were estimated experimentally (~1.2 x 1015 m-2), by MD (~7 x1015 m-2) and through an analytical calculation (2.6--19 x10 15 m-2). Considering the assumptions and simplifications, this agreement is considered satisfactory. These indented crystals were subjected to shock compression and the results are being analyzed with the objective of establishing the velocities of dislocations. A novel technique to establish dislocation velocities is being tested. It consists of subjecting tantalum containing a matrix of nanoindentations to shock compression for post shock characterization enabling the determination of mean dislocation displacements.

Modeling Near-Crack-Tip Plasticity from Nano- to Micro-Scales

NASA Technical Reports Server (NTRS)

Glaessgen, Edward H.; Saether, Erik; Hochhalter, Jake D.; Yamakov, Vesselin I.

2010-01-01

Several efforts that are aimed at understanding the plastic deformation mechanisms related to crack propagation at the nano-, meso- and micro-length scales including atomistic simulation, discrete dislocation plasticity, strain gradient plasticity and crystal plasticity are discussed. The paper focuses on discussion of newly developed methodologies and their application to understanding damage processes in aluminum and its alloys. Examination of plastic mechanisms as a function of increasing length scale illustrates increasingly complex phenomena governing plasticity

Dislocation creation and void nucleation in FCC ductile metals under tensile loading: A general microscopic picture

PubMed Central

Pang, Wei-Wei; Zhang, Ping; Zhang, Guang-Cai; Xu, Ai-Guo; Zhao, Xian-Geng

2014-01-01

Numerous theoretical and experimental efforts have been paid to describe and understand the dislocation and void nucleation processes that are fundamental for dynamic fracture modeling of strained metals. To date an essential physical picture on the self-organized atomic collective motions during dislocation creation, as well as the essential mechanisms for the void nucleation obscured by the extreme diversity in structural configurations around the void nucleation core, is still severely lacking in literature. Here, we depict the origin of dislocation creation and void nucleation during uniaxial high strain rate tensile processes in face-centered-cubic (FCC) ductile metals. We find that the dislocations are created through three distinguished stages: (i) Flattened octahedral structures (FOSs) are randomly activated by thermal fluctuations; (ii) The double-layer defect clusters are formed by self-organized stacking of FOSs on the close-packed plane; (iii) The stacking faults are formed and the Shockley partial dislocations are created from the double-layer defect clusters. Whereas, the void nucleation is shown to follow a two-stage description. We demonstrate that our findings on the origin of dislocation creation and void nucleation are universal for a variety of FCC ductile metals with low stacking fault energies. PMID:25382029

Dynamical quantum phase transitions in discrete time crystals

NASA Astrophysics Data System (ADS)

Kosior, Arkadiusz; Sacha, Krzysztof

2018-05-01

Discrete time crystals are related to nonequilibrium dynamics of periodically driven quantum many-body systems where the discrete time-translation symmetry of the Hamiltonian is spontaneously broken into another discrete symmetry. Recently, the concept of phase transitions has been extended to nonequilibrium dynamics of time-independent systems induced by a quantum quench, i.e., a sudden change of some parameter of the Hamiltonian. There, the return probability of a system to the ground state reveals singularities in time which are dubbed dynamical quantum phase transitions. We show that the quantum quench in a discrete time crystal leads to dynamical quantum phase transitions where the return probability of a periodically driven system to a Floquet eigenstate before the quench reveals singularities in time. It indicates that dynamical quantum phase transitions are not restricted to time-independent systems and can be also observed in systems that are periodically driven. We discuss how the phenomenon can be observed in ultracold atomic gases.

Microstructure in Worn Surface of Hadfield Steel Crossing

NASA Astrophysics Data System (ADS)

Zhang, F. C.; Lv, B.; Wang, T. S.; Zheng, C. L.; Li, M.; Zhang, M.

In this paper a failed Hadfield (high manganese austenite) steel crossing used in railway system was studied. The microstructure in the worn surfaces of the crossing was investigated using optical microscopy, scanning electron microscopy, transmission electron microscopy and Mössbauer spectroscopy. The results indicated that a nanocrystallization layer formed on the surface of the crossing served. The formation mechanism of the nanocrystalline is the discontinuous dynamic recrystallization. The energy for the recrystallization nucleus formation originates from the interactions between the twins, the dislocations, as well as twin and dislocation. High-density vacancies promoted the recrystallization process including the dislocation climb and the atom diffusion.

Cellular dislocations patterns in monolike silicon: Influence of stress, time under stress and impurity doping

NASA Astrophysics Data System (ADS)

Oliveira, V. A.; Rocha, M.; Lantreibecq, A.; Tsoutsouva, M. G.; Tran-Thi, T. N.; Baruchel, J.; Camel, D.

2018-05-01

Besides the well-known local sub-grain boundaries (SGBs) defects, monolike Si ingots grown by Directional Solidification present distributed background cellular dislocation structures. In the present work, the influence of stress level, time under stress, and doping by O and Ge, on the formation of dislocation cells in monolike silicon, is analysed. This is achieved by performing a comparative study of the dislocation structures respectively obtained during crystallisation of pilot scale monolike ingots on Czochralski (CZ) and monolike seeds, during annealing of Float Zone (FZ), CZ, and 1 × 1020 at/cm3 Ge-doped CZ (GCZ) samples, and during 4-point bending of FZ and GCZ samples at 1300 °C under resolved stresses of 0.3, 0.7 and 1.9 MPa during 1-20 h. Synchrotron X-ray White-beam Topography and Rocking Curve Imaging (RCI) are applied to visualize the dislocation arrangements and to quantify the spatial distribution of the associated lattice distortions. Annealed samples and samples bent under 0.3 MPa present dislocation structures corresponding to transient creep stages where dislocations generated from surface defects are propagating and multiplying in the bulk. The addition of the hardening element Ge is found to block the propagation of dislocations from these surface sources during the annealing test, and to retard dislocation multiplication during bending under 0.3 MPa. On the opposite, cellular structures corresponding to the final stationary creep stage are obtained both in the non-molten seeds and grown part of monolike ingots and in samples bent under 0.7 and 1.9 MPa. A comparative discussion is made of the dynamics of formation of these final dislocation structures during deformation at high temperature and monolike growth.

Non-basal dislocations should be accounted for in simulating ice mass flow

NASA Astrophysics Data System (ADS)

Chauve, T.; Montagnat, M.; Piazolo, S.; Journaux, B.; Wheeler, J.; Barou, F.; Mainprice, D.; Tommasi, A.

2017-09-01

Prediction of ice mass flow and associated dynamics is pivotal at a time of climate change. Ice flow is dominantly accommodated by the motion of crystal defects - the dislocations. In the specific case of ice, their observation is not always accessible by means of the classical tools such as X-ray diffraction or transmission electron microscopy (TEM). Part of the dislocation population, the geometrically necessary dislocations (GNDs) can nevertheless be constrained using crystal orientation measurements via electron backscattering diffraction (EBSD) associated with appropriate analyses based on the Nye (1950) approach. The present study uses the Weighted Burgers Vectors, a reduced formulation of the Nye theory that enables the characterization of GNDs. Applied to ice, this method documents, for the first time, the presence of dislocations with non-basal [ c ] or < c + a > Burgers vectors. These [ c ] or < c + a > dislocations represent up to 35% of the GNDs observed in laboratory-deformed ice samples. Our findings offer a more complex and comprehensive picture of the key plasticity processes responsible for polycrystalline ice creep and provide better constraints on the constitutive mechanical laws implemented in ice sheet flow models used to predict the response of Earth ice masses to climate change.

Effects of solutes on dislocation nucleation from grain boundaries

DOE PAGES

Borovikov, Valery; Mendelev, Mikhail I.; King, Alexander H.

2016-12-27

When grain sizes are reduced to the nanoscale, grain boundaries (GB) become the dominant sources of the dislocations that enable plastic deformation. Here, we present the first molecular dynamics (MD) study of the effect of substitutional solutes on the dislocation nucleation process from GBs during uniaxial tensile deformation. A simple bi-crystal geometry is utilized in which the nucleation and propagation of dislocations away from a GB is the only active mechanism of plastic deformation. Solutes with atomic radii both larger and smaller than the solvent atomic radius were considered. Although the segregation sites are different for the two cases, bothmore » produce increases in the stress required to nucleate a dislocation. MD simulations at room temperature revealed that this increase in the nucleation stress is associated with changes of the GB structure at the emission site caused by dislocation emission, leading to increases in the heats of segregation of the solute atoms, which cannot diffuse to lower-energy sites on the timescale of the nucleation event. These results contribute directly to understanding the strength of nanocrystalline materials, and suggest suitable directions for nanocrystalline alloy design leading toward structural applications.« less

The Stress-Dependent Activation Parameters for Dislocation Nucleation in Molybdenum Nanoparticles.

PubMed

Chachamovitz, Doron; Mordehai, Dan

2018-03-02

Many specimens at the nanoscale are pristine of dislocations, line defects which are the main carriers of plasticity. As a result, they exhibit extremely high strengths which are dislocation-nucleation controlled. Since nucleation is a thermally activated process, it is essential to quantify the stress-dependent activation parameters for dislocation nucleation in order to study the strength of specimens at the nanoscale and its distribution. In this work, we calculate the strength of Mo nanoparticles in molecular dynamics simulations and we propose a method to extract the activation free-energy barrier for dislocation nucleation from the distribution of the results. We show that by deforming the nanoparticles at a constant strain rate, their strength distribution can be approximated by a normal distribution, from which the activation volumes at different stresses and temperatures are calculated directly. We found that the activation energy dependency on the stress near spontaneous nucleation conditions obeys a power-law with a critical exponent of approximately 3/2, which is in accordance with critical exponents found in other thermally activated processes but never for dislocation nucleation. Additionally, significant activation entropies were calculated. Finally, we generalize the approach to calculate the activation parameters for other driving-force dependent thermally activated processes.

Simultaneous multiscale measurements on dynamic deformation of a magnesium alloy with synchrotron x-ray imaging and diffraction

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lu, L.; Sun, T.; Fezzaa, K.

Dynamic split Hopkinson pressure bar experiments with in situ synchrotron x-ray imaging and diffraction are conducted on a rolled magnesium alloy at high strain rates of ~5500 s-1. High speed multiscale measurements including stress–strain curves (macroscale), strain fields (mesoscale), and diffraction patterns (microscale) are obtained simultaneously, revealing strong anisotropy in deformation across different length scales. {1012} extension twinning induces homogenized strain fields and gives rise to rapid increase in strain hardening rate, while dislocation motion leads to inhomogeneous deformation and a decrease in strain hardening rate. During the early stage of plastic deformation, twinning is dominant in dynamic compression, whilemore » dislocation motion prevails in quasi-static loading, manifesting a strain-rate dependence of deformation.« less

Molecular Dynamics Modeling and Simulation of Diamond Cutting of Cerium.

PubMed

Zhang, Junjie; Zheng, Haibing; Shuai, Maobing; Li, Yao; Yang, Yang; Sun, Tao

2017-12-01

The coupling between structural phase transformations and dislocations induces challenges in understanding the deformation behavior of metallic cerium at the nanoscale. In the present work, we elucidate the underlying mechanism of cerium under ultra-precision diamond cutting by means of molecular dynamics modeling and simulations. The molecular dynamics model of diamond cutting of cerium is established by assigning empirical potentials to describe atomic interactions and evaluating properties of two face-centered cubic cerium phases. Subsequent molecular dynamics simulations reveal that dislocation slip dominates the plastic deformation of cerium under the cutting process. In addition, the analysis based on atomic radial distribution functions demonstrates that there are trivial phase transformations from the γ-Ce to the δ-Ce occurred in both machined surface and formed chip. Following investigations on machining parameter dependence reveal the optimal machining conditions for achieving high quality of machined surface of cerium.

Molecular Dynamics Modeling and Simulation of Diamond Cutting of Cerium

NASA Astrophysics Data System (ADS)

Zhang, Junjie; Zheng, Haibing; Shuai, Maobing; Li, Yao; Yang, Yang; Sun, Tao

2017-07-01

The coupling between structural phase transformations and dislocations induces challenges in understanding the deformation behavior of metallic cerium at the nanoscale. In the present work, we elucidate the underlying mechanism of cerium under ultra-precision diamond cutting by means of molecular dynamics modeling and simulations. The molecular dynamics model of diamond cutting of cerium is established by assigning empirical potentials to describe atomic interactions and evaluating properties of two face-centered cubic cerium phases. Subsequent molecular dynamics simulations reveal that dislocation slip dominates the plastic deformation of cerium under the cutting process. In addition, the analysis based on atomic radial distribution functions demonstrates that there are trivial phase transformations from the γ-Ce to the δ-Ce occurred in both machined surface and formed chip. Following investigations on machining parameter dependence reveal the optimal machining conditions for achieving high quality of machined surface of cerium.

Absence of dynamic strain aging in an additively manufactured nickel-base superalloy.

PubMed

Beese, Allison M; Wang, Zhuqing; Stoica, Alexandru D; Ma, Dong

2018-05-25

Dynamic strain aging (DSA), observed macroscopically as serrated plastic flow, has long been seen in nickel-base superalloys when plastically deformed at elevated temperatures. Here we report the absence of DSA in Inconel 625 made by additive manufacturing (AM) at temperatures and strain rates where DSA is present in its conventionally processed counterpart. This absence is attributed to the unique AM microstructure of finely dispersed secondary phases (carbides, N-rich phases, and Laves phase) and textured grains. Based on experimental observations, we propose a dislocation-arrest model to elucidate the criterion for DSA to occur or to be absent as a competition between dislocation pipe diffusion and carbide-carbon reactions. With in situ neutron diffraction studies of lattice strain evolution, our findings provide a new perspective for mesoscale understanding of dislocation-solute interactions and their impact on work-hardening behaviors in high-temperature alloys, and have important implications for tailoring thermomechanical properties by microstructure control via AM.

Interfacial diffusion aided deformation during nanoindentation

DOE PAGES

Samanta, Amit; E., Weinan

2015-07-06

Nanoindentation is commonly used to quantify the mechanical response of material surfaces. Despite its widespread use, a detailed understanding of the deformation mechanisms responsible for plasticity during these experiments has remained elusive. Nanoindentation measurements often show stress values close to a material’s ideal strength which suggests that dislocation nucleation and subsequent dislocation activity dominates the deformation. However, low strain-rate exponents and small activation volumes have also been reported which indicates high temperature sensitivity of the deformation processes. Using an order parameter aided temperature accelerated sampling technique called adiabatic free energy dynamics [J. B. Abrams and M. E. Tuckerman, J. Phys.more » Chem. B, 112, 15742 (2008)], and molecular dynamics we have probed the diffusive mode of deformation during nanoindentation. Localized processes such as surface vacancy and ad-atom pair formation, vacancy diffusion are found to play an important role during indentation. Furthermore, our analysis suggests a change in the dominant deformation mode from dislocation mediated plasticity to diffusional flow at high temperatures, slow indentation rates and small indenter tip radii.« less

Spatiotemporal periodicity of dislocation dynamics in a two-dimensional microfluidic crystal flowing in a tapered channel

DOE PAGES

Gai, Ya; Min Leong, Chia; Cai, Wei; ...

2016-10-10

When a many-body system is driven away from equilibrium, order can spontaneously emerge in places where disorder might be expected. Here we report an unexpected order in the flow of a concentrated emulsion in a tapered microfluidic channel. The velocity profiles of individual drops in the emulsion show periodic patterns in both space and time. Such periodic patterns appear surprising from both a fluid and a solid mechanics point of view. In particular, when the emulsion is considered as a soft crystal under extrusion, a disordered scenario might be expected based on the stochastic nature of dislocation dynamics in microscopicmore » crystals. However, an orchestrated sequence of dislocation nucleation and migration is observed to give rise to a highly ordered deformation mode. This discovery suggests that nanocrystals can be made to deform more controllably than previously thought. It can also lead to novel flow control and mixing strategies in droplet microfluidics.« less

Shock compression of [001] single crystal silicon

DOE PAGES

Zhao, S.; Remington, B.; Hahn, E. N.; ...

2016-03-14

Silicon is ubiquitous in our advanced technological society, yet our current understanding of change to its mechanical response at extreme pressures and strain-rates is far from complete. This is due to its brittleness, making recovery experiments difficult. High-power, short-duration, laser-driven, shock compression and recovery experiments on [001] silicon (using impedance-matched momentum traps) unveiled remarkable structural changes observed by transmission electron microscopy. As laser energy increases, corresponding to an increase in peak shock pressure, the following plastic responses are are observed: surface cleavage along {111} planes, dislocations and stacking faults; bands of amorphized material initially forming on crystallographic orientations consistent withmore » dislocation slip; and coarse regions of amorphized material. Molecular dynamics simulations approach equivalent length and time scales to laser experiments and reveal the evolution of shock-induced partial dislocations and their crucial role in the preliminary stages of amorphization. Furthermore, application of coupled hydrostatic and shear stresses produce amorphization below the hydrostatically determined critical melting pressure under dynamic shock compression.« less

Shock compression of [001] single crystal silicon

NASA Astrophysics Data System (ADS)

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

2016-05-01

Silicon is ubiquitous in our advanced technological society, yet our current understanding of change to its mechanical response at extreme pressures and strain-rates is far from complete. This is due to its brittleness, making recovery experiments difficult. High-power, short-duration, laser-driven, shock compression and recovery experiments on [001] silicon (using impedance-matched momentum traps) unveiled remarkable structural changes observed by transmission electron microscopy. As laser energy increases, corresponding to an increase in peak shock pressure, the following plastic responses are are observed: surface cleavage along {111} planes, dislocations and stacking faults; bands of amorphized material initially forming on crystallographic orientations consistent with dislocation slip; and coarse regions of amorphized material. Molecular dynamics simulations approach equivalent length and time scales to laser experiments and reveal the evolution of shock-induced partial dislocations and their crucial role in the preliminary stages of amorphization. Application of coupled hydrostatic and shear stresses produce amorphization below the hydrostatically determined critical melting pressure under dynamic shock compression.

Multiscale crystal defect dynamics: A coarse-grained lattice defect model based on crystal microstructure

NASA Astrophysics Data System (ADS)

Lyu, Dandan; Li, Shaofan

2017-10-01

Crystal defects have microstructure, and this microstructure should be related to the microstructure of the original crystal. Hence each type of crystals may have similar defects due to the same failure mechanism originated from the same microstructure, if they are under the same loading conditions. In this work, we propose a multiscale crystal defect dynamics (MCDD) model that models defects by considering its intrinsic microstructure derived from the microstructure or material genome of the original perfect crystal. The main novelties of present work are: (1) the discrete exterior calculus and algebraic topology theory are used to construct a scale-up (coarse-grained) dual lattice model for crystal defects, which may represent all possible defect modes inside a crystal; (2) a higher order Cauchy-Born rule (up to the fourth order) is adopted to construct atomistic-informed constitutive relations for various defect process zones, and (3) an hierarchical strain gradient theory based finite element formulation is developed to support an hierarchical multiscale cohesive (process) zone model for various defects in a unified formulation. The efficiency of MCDD computational algorithm allows us to simulate dynamic defect evolution at large scale while taking into account atomistic interaction. The MCDD model has been validated by comparing of the results of MCDD simulations with that of molecular dynamics (MD) in the cases of nanoindentation and uniaxial tension. Numerical simulations have shown that MCDD model can predict dislocation nucleation induced instability and inelastic deformation, and thus it may provide an alternative solution to study crystal plasticity.

Length-dependent mechanical properties of gold nanowires

NASA Astrophysics Data System (ADS)

Han, Jing; Fang, Liang; Sun, Jiapeng; Han, Ying; Sun, Kun

2012-12-01

The well-known "size effect" is not only related to the diameter but also to the length of the small volume materials. It is unfortunate that the length effect on the mechanical behavior of nanowires is rarely explored in contrast to the intensive studies of the diameter effect. The present paper pays attention to the length-dependent mechanical properties of <111>-oriented single crystal gold nanowires employing the large-scale molecular dynamics simulation. It is discovered that the ultrashort Au nanowires exhibit a new deformation and failure regime-high elongation and high strength. The constrained dislocation nucleation and transient dislocation slipping are observed as the dominant mechanism for such unique combination of high strength and high elongation. A mechanical model based on image force theory is developed to provide an insight to dislocation nucleation and capture the yield strength and nucleation site of first partial dislocation indicated by simulation results. Increasing the length of the nanowires, the ductile-to-brittle transition is confirmed. And the new explanation is suggested in the predict model of this transition. Inspired by the superior properties, a new approach to strengthen and toughen nanowires-hard/soft/hard sandwich structured nanowires is suggested. A preliminary evidence from the molecular dynamics simulation corroborates the present opinion.

Accumulation of dislocation loops in the α phase of Zr Excel alloy under heavy ion irradiation

NASA Astrophysics Data System (ADS)

Yu, Hongbing; Yao, Zhongwen; Idrees, Yasir; Zhang, He K.; Kirk, Mark A.; Daymond, Mark R.

2017-08-01

In-situ heavy ion irradiations were performed on the high Sn content Zr alloy 'Excel', measuring type dislocation loop accumulation up to irradiation damage doses of 10 dpa at a range of temperatures. The high content of Sn, which diffuses slowly, and the thin foil geometry of the sample provide a unique opportunity to study an extreme case where displacement cascades dominate the loop formation and evolution. The dynamic observation of dislocation loop evolution under irradiation at 200 °C reveals that type dislocation loops can form at very low dose (0.0025 dpa). The size of the dislocation loops increases slightly with irradiation damage dose. The mechanism controlling loop growth in this study is different from that in neutron irradiation; in this study, larger dislocation loops can condense directly from the interaction of displacement cascades and the high concentration of point defects in the matrix. The size of the dislocation loop is dependent on the point defect concentration in the matrix. A negative correlation between the irradiation temperature and the dislocation loop size was observed. A comparison between cascade dominated loop evolution (this study), diffusion dominated loop evolution (electron irradiation) and neutron irradiation suggests that heavy ion irradiation alone may not be enough to accurately reproduce neutron irradiation induced loop structures. An alternative method is proposed in this paper. The effects of Sn on the displacement cascades, defect yield, and the diffusion behavior of point defects are established.

Dislocation and Structural Studies at Metal-Metallic Glass Interface at Low Temperature

NASA Astrophysics Data System (ADS)

Gupta, Pradeep; Yedla, Natraj

2017-12-01

In this paper, molecular dynamics (MD) simulation deformation studies on the Al (metal)-Cu50Zr50 (metallic glass) model interface is carried out based on cohesive zone model. The interface is subjected to mode-I loading at a strain rate of 109 s-1 and temperature of 100 K. The dislocations reactions and evolution of dislocation densities during the deformation have been investigated. Atomic interactions between Al, Cu and Zr atoms are modeled using EAM (embedded atom method) potential, and a timestep of 0.002 ps is used for performing the MD simulations. A circular crack and rectangular notch are introduced at the interface to investigate the effect on the deformation behavior and fracture. Further, scale size effect is also investigated. The structural changes and evolution of dislocation density are also examined. It is found that the dominant deformation mechanism is by Shockley partial dislocation nucleation. Amorphization is observed in the Al regions close to the interface and occurs at a lower strain in the presence of a crack. The total dislocation density is found to be maximum after the first yield in both the perfect and defect interface models and is highest in the case of perfect interface with a density of 6.31 × 1017 m-2. In the perfect and circular crack defect interface models, it is observed that the fraction of Shockley partial dislocation density decreases, whereas that of strain rod dislocations increases with increase in strain.

Structure and Mobility of Dissociated Vacancies at Twist Grain Boundaries and Screw Dislocations in Ionic Rocksalt Compounds

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kolluri, Kedarnath; Martinez Saez, Enrique; Uberuaga, Blas Pedro

Interfaces, grain boundaries, and dislocations are known to have significant impact on the transport properties of materials. Even so, it is still not clear how the structure of interfaces influences the mobility and concentration of carriers that are responsible for transport. Using low angle twist grain boundaries in MgO as a model system, we examine the structural and kinetic properties of vacancies. These boundaries are characterized by a network of screw dislocations. Vacancies of both types, Mg and O, are strongly attracted to the dislocation network, residing preferentially at the misfit dislocation intersections (MDIs). However, the vacancies can lower theirmore » energy by splitting into two parts, which then repel each other along the dislocation line between two MDIs, further lowering their energy. This dissociated structure has important consequences for transport, as the free energy of the dissociated vacancies decreases with decreasing twist angle, leading to an increase in the net migration barrier for diffusion as revealed by molecular dynamics simulations. Similar behavior is observed in BaO and NaCl, highlighting the generality of the behavior. Finally, we analyze the structure of the dissociated vacancies as a pair of jogs on the dislocation and construct a model containing electrostatic and elastic contributions that qualitatively describe the energetics of the dissociated vacancy. Our results represent the first validation of a mechanism for vacancy dissociation on screw dislocations in ionic materials first discussed by Thomson and Balluffi in 1962.« less

Structure and Mobility of Dissociated Vacancies at Twist Grain Boundaries and Screw Dislocations in Ionic Rocksalt Compounds

DOE PAGES

Kolluri, Kedarnath; Martinez Saez, Enrique; Uberuaga, Blas Pedro

2018-03-05

Interfaces, grain boundaries, and dislocations are known to have significant impact on the transport properties of materials. Even so, it is still not clear how the structure of interfaces influences the mobility and concentration of carriers that are responsible for transport. Using low angle twist grain boundaries in MgO as a model system, we examine the structural and kinetic properties of vacancies. These boundaries are characterized by a network of screw dislocations. Vacancies of both types, Mg and O, are strongly attracted to the dislocation network, residing preferentially at the misfit dislocation intersections (MDIs). However, the vacancies can lower theirmore » energy by splitting into two parts, which then repel each other along the dislocation line between two MDIs, further lowering their energy. This dissociated structure has important consequences for transport, as the free energy of the dissociated vacancies decreases with decreasing twist angle, leading to an increase in the net migration barrier for diffusion as revealed by molecular dynamics simulations. Similar behavior is observed in BaO and NaCl, highlighting the generality of the behavior. Finally, we analyze the structure of the dissociated vacancies as a pair of jogs on the dislocation and construct a model containing electrostatic and elastic contributions that qualitatively describe the energetics of the dissociated vacancy. Our results represent the first validation of a mechanism for vacancy dissociation on screw dislocations in ionic materials first discussed by Thomson and Balluffi in 1962.« less

Latent hardening size effect in small-scale plasticity

NASA Astrophysics Data System (ADS)

Bardella, Lorenzo; Segurado, Javier; Panteghini, Andrea; Llorca, Javier

2013-07-01

We aim at understanding the multislip behaviour of metals subject to irreversible deformations at small-scales. By focusing on the simple shear of a constrained single-crystal strip, we show that discrete Dislocation Dynamics (DD) simulations predict a strong latent hardening size effect, with smaller being stronger in the range [1.5 µm, 6 µm] for the strip height. We attempt to represent the DD pseudo-experimental results by developing a flow theory of Strain Gradient Crystal Plasticity (SGCP), involving both energetic and dissipative higher-order terms and, as a main novelty, a strain gradient extension of the conventional latent hardening. In order to discuss the capability of the SGCP theory proposed, we implement it into a Finite Element (FE) code and set its material parameters on the basis of the DD results. The SGCP FE code is specifically developed for the boundary value problem under study so that we can implement a fully implicit (Backward Euler) consistent algorithm. Special emphasis is placed on the discussion of the role of the material length scales involved in the SGCP model, from both the mechanical and numerical points of view.

Taylor O(h³) Discretization of ZNN Models for Dynamic Equality-Constrained Quadratic Programming With Application to Manipulators.

PubMed

Liao, Bolin; Zhang, Yunong; Jin, Long

2016-02-01

In this paper, a new Taylor-type numerical differentiation formula is first presented to discretize the continuous-time Zhang neural network (ZNN), and obtain higher computational accuracy. Based on the Taylor-type formula, two Taylor-type discrete-time ZNN models (termed Taylor-type discrete-time ZNNK and Taylor-type discrete-time ZNNU models) are then proposed and discussed to perform online dynamic equality-constrained quadratic programming. For comparison, Euler-type discrete-time ZNN models (called Euler-type discrete-time ZNNK and Euler-type discrete-time ZNNU models) and Newton iteration, with interesting links being found, are also presented. It is proved herein that the steady-state residual errors of the proposed Taylor-type discrete-time ZNN models, Euler-type discrete-time ZNN models, and Newton iteration have the patterns of O(h(3)), O(h(2)), and O(h), respectively, with h denoting the sampling gap. Numerical experiments, including the application examples, are carried out, of which the results further substantiate the theoretical findings and the efficacy of Taylor-type discrete-time ZNN models. Finally, the comparisons with Taylor-type discrete-time derivative model and other Lagrange-type discrete-time ZNN models for dynamic equality-constrained quadratic programming substantiate the superiority of the proposed Taylor-type discrete-time ZNN models once again.

Epitaxial strain relaxation by provoking edge dislocation dipoles

NASA Astrophysics Data System (ADS)

Soufi, A.; El-Hami, K.

2018-02-01

Thin solid films have been used in various devices and engineering systems such as rapid development of highly integrated electronic circuits, the use of surface coatings to protect structural materials in high temperature environments, and thin films are integral parts of many micro-electro-mechanical systems designed to serve as sensors, actuators. Among techniques of ultra-thin films deposition, the heteroepitaxial method becomes the most useful at nanoscale level to obtain performed materials in various applications areas. On the other hand, stresses that appeared during the elaboration of thin films could rise deformations and fractures in materials. The key solution to solve this problem at the nanoscale level is the nucleation of interface dislocations from free surfaces. By provoking edge dislocation dipoles we obtained a strain relaxation in thin films. Moreover, the dynamic of nucleation in edge dislocations from free lateral surfaces was also studied.

Atomistic simulation of the influence of Cr on the mobility of the edge dislocation in Fe(Cr) alloys

NASA Astrophysics Data System (ADS)

Hafez Haghighat, S. M.; Terentyev, D.; Schäublin, R.

2011-10-01

In this work Fe-Cr compounds, as model alloys for the ferritic base steels that are considered as main candidates for the structural materials of the future fusion reactors, are studied using molecular dynamics simulations. The Cr or so-called α' precipitates, which are obstacles to dislocations, affect mechanical properties, leading to hardening and loss of ductility. The flow stress to move an edge dislocation in a Cr solid solution in pure Fe is studied as a function of Cr content. The strength of a nanometric Cr precipitate as obstacle to an edge dislocation in pure Fe is investigated as a function of its Cr content. Results show that with increasing Cr content the precipitate obstacle strength increases, with a strong sensitivity to the local atomic order. Temperature induces a monotonic decrease of the flow stress of the Cr solid solution and of the Cr precipitate obstacle strength.

Scale transition using dislocation dynamics and the nudged elastic band method

DOE PAGES

Sobie, Cameron; Capolungo, Laurent; McDowell, David L.; ...

2017-08-01

Microstructural features such as precipitates or irradiation-induced defects impede dislocation motion and directly influence macroscopic mechanical properties such as yield point and ductility. In dislocation-defect interactions both atomic scale and long range elastic interactions are involved. Thermally assisted dislocation bypass of obstacles occurs when thermal fluctuations and driving stresses contribute sufficient energy to overcome the energy barrier. The Nudged Elastic Band (NEB) method is typically used in the context of atomistic simulations to quantify the activation barriers for a given reaction. In this work, the NEB method is generalized to coarse-grain continuum representations of evolving microstructure states beyond the discretemore » particle descriptions of first principles and atomistics. The method we employed enables the calculation of activation energies for a View the MathML source glide dislocation bypassing a [001] self-interstitial atom loop of size in the range of 4-10 nm with a spacing larger than 150nm in α-iron for a range of applied stresses and interaction geometries. This study is complemented by a comparison between atomistic and continuum based prediction of barriers.« less

Non-Lipschitz Dynamics Approach to Discrete Event Systems

NASA Technical Reports Server (NTRS)

Zak, M.; Meyers, R.

1995-01-01

This paper presents and discusses a mathematical formalism for simulation of discrete event dynamics (DED) - a special type of 'man- made' system designed to aid specific areas of information processing. A main objective is to demonstrate that the mathematical formalism for DED can be based upon the terminal model of Newtonian dynamics which allows one to relax Lipschitz conditions at some discrete points.

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

DOE PAGES

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

2016-07-13

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

Antisymmetric vortex interactions in the wake behind a step cylinder

NASA Astrophysics Data System (ADS)

Tian, Cai; Jiang, Fengjian; Pettersen, Bjørnar; Andersson, Helge I.

2017-10-01

Flow around a step cylinder at the Reynolds number 150 was simulated by directly solving the full Navier-Stokes equations. The configuration was adopted from the work of Morton and Yarusevych ["Vortex shedding in the wake of a step cylinder," Phys. Fluids 22, 083602 (2010)], in which the wake dynamics were systematically described. A more detailed investigation of the vortex dislocation process has now been performed. Two kinds of new loop vortex structures were identified. Additionally, antisymmetric vortex interactions in two adjacent vortex dislocation processes were observed and explained. The results in this letter serve as a supplement for a more thorough understanding of the vortex dynamics in the step cylinder wake.

Bragg coherent diffractive imaging of single-grain defect dynamics in polycrystalline films

NASA Astrophysics Data System (ADS)

Yau, Allison; Cha, Wonsuk; Kanan, Matthew W.; Stephenson, G. Brian; Ulvestad, Andrew

2017-05-01

Polycrystalline material properties depend on the distribution and interactions of their crystalline grains. In particular, grain boundaries and defects are crucial in determining their response to external stimuli. A long-standing challenge is thus to observe individual grains, defects, and strain dynamics inside functional materials. Here we report a technique capable of revealing grain heterogeneity, including strain fields and individual dislocations, that can be used under operando conditions in reactive environments: grain Bragg coherent diffractive imaging (gBCDI). Using a polycrystalline gold thin film subjected to heating, we show how gBCDI resolves grain boundary and dislocation dynamics in individual grains in three-dimensional detail with 10-nanometer spatial and subangstrom displacement field resolution. These results pave the way for understanding polycrystalline material response under external stimuli and, ideally, engineering particular functions.

Bragg coherent diffractive imaging of single-grain defect dynamics in polycrystalline films

DOE PAGES

Yau, Allison; Cha, Wonsuk; Kanan, Matthew W.; ...

2017-05-19

Polycrystalline material properties depend on the distribution and interactions of their crystalline grains. In particular, grain boundaries and defects are crucial in determining their response to external stimuli. A long-standing challenge is thus to observe individual grains, defects, and strain dynamics inside functional materials. Here we report a technique capable of revealing grain heterogeneity, including strain fields and individual dislocations, that can be used under operando conditions in reactive environments: grain Bragg coherent diffractive imaging (gBCDI). Using a polycrystalline gold thin film subjected to heating, we show how gBCDI resolves grain boundary and dislocation dynamics in individual grains in three-dimensionalmore » detail with 10-nanometer spatial and subangstrom displacement field resolution. Finally, these results pave the way for understanding polycrystalline material response under external stimuli and, ideally, engineering particular functions.« less

A Dislocation Model of Seismic Wave Attenuation and Micro-creep in the Earth: Harold Jeffreys and the Rheology of the Solid Earth

NASA Astrophysics Data System (ADS)

Karato, S.

A microphysical model of seismic wave attenuation is developed to provide a physical basis to interpret temperature and frequency dependence of seismic wave attenuation. The model is based on the dynamics of dislocation motion in minerals with a high Peierls stress. It is proposed that most of seismic wave attenuation occurs through the migration of geometrical kinks (micro-glide) and/or nucleation/migration of an isolated pair of kinks (Bordoni peak), whereas the long-term plastic deformation involves the continuing nucleation and migration of kinks (macro-glide). Kink migration is much easier than kink nucleation, and this provides a natural explanation for the vast difference in dislocation mobility between seismic and geological time scales. The frequency and temperature dependences of attenuation depend on the geometry and dynamics of dislocation motion both of which affect the distribution of relaxation times. The distribution of relaxation times is largely controlled by the distribution in distance between pinning points of dislocations, L, and the observed frequency dependence of Q, Q, Q ωα is shown to require a distribution function of P(L) L-m with m=4-2α The activation energy of Q-1 in minerals with a high Peierls stress corresponds to that for kink nucleation and is similar to that of long-term creep. The observed large lateral variation in Q-1 strongly suggests that the Q-1 in the mantle is frequency dependent. Micro-deformation with high dislocation mobility will (temporarily) cease when all the geometrical kinks are exhausted. For a typical dislocation density of 108 m-2, transient creep with small viscosity related to seismic wave attenuation will persist up to the strain of 10-6, thus even a small strain ( 10-6-10-4) process such as post-glacial rebound is only marginally affected by this type of anelastic relaxation. At longer time scales continuing nucleation of kinks becomes important and enables indefinitely large strain, steady-state creep, causing viscous behavior.

Atomistic study of the hardening of ferritic iron by Ni-Cr decorated dislocation loops

NASA Astrophysics Data System (ADS)

Bonny, G.; Bakaev, A.; Terentyev, D.; Zhurkin, E.; Posselt, M.

2018-01-01

The exact nature of the radiation defects causing hardening in reactor structural steels consists of several components that are not yet clearly determined. While generally, the hardening is attributed to dislocation loops, voids and secondary phases (radiation-induced precipitates), recent advanced experimental and computational studies point to the importance of solute-rich clusters (SRCs). Depending on the exact composition of the steel, SRCs may contain Mn, Ni and Cu (e.g. in reactor pressure vessel steels) or Ni, Cr, Si, Mn (e.g. in high-chromium steels for generation IV and fusion applications). One of the hypotheses currently implied to explain their formation is the process of radiation-induced diffusion and segregation of these elements to small dislocation loops (heterogeneous nucleation), so that the distinction between SRCs and loops becomes somewhat blurred. In this work, we perform an atomistic study to investigate the enrichment of loops by Ni and Cr solutes and their interaction with an edge dislocation. The dislocation loops decorated with Ni and Cr solutes are obtained by Monte Carlo simulations, while the effect of solute segregation on the loop's strength and interaction mechanism is then addressed by large scale molecular dynamics simulations. The synergy of the Cr-Ni interaction and their competition to occupy positions in the dislocation loop core are specifically clarified.

Terminal Dynamics Approach to Discrete Event Systems

NASA Technical Reports Server (NTRS)

Zak, Michail; Meyers, Ronald

1995-01-01

This paper presents and discusses a mathematical formalism for simulation of discrete event dynamic (DED)-a special type of 'man-made' systems to serve specific purposes of information processing. The main objective of this work is to demonstrate that the mathematical formalism for DED can be based upon a terminal model of Newtonian dynamics which allows one to relax Lipschitz conditions at some discrete points.!.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Khrennikov, Andrei; Volovich, Yaroslav

We analyze dynamical consequences of a conjecture that there exists a fundamental (indivisible) quant of time. In particular we study the problem of discrete energy levels of hydrogen atom. We are able to reconstruct potential which in discrete time formalism leads to energy levels of unperturbed hydrogen atom. We also consider linear energy levels of quantum harmonic oscillator and show how they are produced in the discrete time formalism. More generally, we show that in discrete time formalism finite motion in central potential leads to discrete energy spectrum, the property which is common for quantum mechanical theory. Thus deterministic (butmore » discrete time{exclamation_point}) dynamics is compatible with discrete energy levels.« less

Movement of Dislocations in Quartz

DTIC Science & Technology

1992-04-01

which N mdislocations are possible, it is essentially a static process. * * Pontikise recently made the point that computer molecular dynamics (MD...34 Proc. 38th ASFC pp. 42-49, 1984. [46] Vassilis Pontikis , "Defect Dynamics Revealed," Physics World, pp. 25-28, 1990. 9

Dislocation Onset and Glide in Carbon Nanotubes under Torsion

NASA Astrophysics Data System (ADS)

Dumitrica, Traian; Zhang, Dong-Bo; James, Richard

2009-03-01

The torsional plastic response of carbon nanotubes is comprehensively described in the objective molecular dynamics framework [1-3]. It is shown that an (n,m) tube is prone to slip along a nearly-axial helical path, which introduces a distinct (+1,-1) change in the wrapping index. The low energy realization occurs without loss of mass, via nucleation of a 5-7-7-5 dislocation dipole, followed by a nearly-axial glide of the 5-7 dislocation. The onset of plasticity depends not only on chirality but also on handedness. For a given handedness of the applied twist, chiral tubes of opposed handedness are most susceptible to yield. A right-handed applied twist on an armchair (zig-zag) tube leads to a right- (left-) handed tube. [4pt] [1] T. Dumitrica and R.D. James, Objective Molecular Dynamics, Journal of the Mechanics and Physics of Solids 55, 2206 (2007). [0pt] [2] D.-B. Zhang, M. Hua, and T. Dumitrica, Stability of Polycrystalline and Wurtzite Si Nanowires via Symmetry-Adapted Tight-Binding Objective Molecular Dynamics, Journal of Chemical Physics 128, 084104 (2008). [0pt] [3] D.-B. Zhang and T. Dumitrica, Elasticity of Ideal Single-Walled Carbon Nanotubes via Symmetry-Adapted Tight-Binding Objective Modeling, Applied Physics Letters 93, 031919 (2008).

Molecular-dynamics Simulation-based Cohesive Zone Representation of Intergranular Fracture Processes in Aluminum

NASA Technical Reports Server (NTRS)

Yamakov, Vesselin I.; Saether, Erik; Phillips, Dawn R.; Glaessgen, Edward H.

2006-01-01

A traction-displacement relationship that may be embedded into a cohesive zone model for microscale problems of intergranular fracture is extracted from atomistic molecular-dynamics simulations. A molecular-dynamics model for crack propagation under steady-state conditions is developed to analyze intergranular fracture along a flat 99 [1 1 0] symmetric tilt grain boundary in aluminum. Under hydrostatic tensile load, the simulation reveals asymmetric crack propagation in the two opposite directions along the grain boundary. In one direction, the crack propagates in a brittle manner by cleavage with very little or no dislocation emission, and in the other direction, the propagation is ductile through the mechanism of deformation twinning. This behavior is consistent with the Rice criterion for cleavage vs. dislocation blunting transition at the crack tip. The preference for twinning to dislocation slip is in agreement with the predictions of the Tadmor and Hai criterion. A comparison with finite element calculations shows that while the stress field around the brittle crack tip follows the expected elastic solution for the given boundary conditions of the model, the stress field around the twinning crack tip has a strong plastic contribution. Through the definition of a Cohesive-Zone-Volume-Element an atomistic analog to a continuum cohesive zone model element - the results from the molecular-dynamics simulation are recast to obtain an average continuum traction-displacement relationship to represent cohesive zone interaction along a characteristic length of the grain boundary interface for the cases of ductile and brittle decohesion. Keywords: Crack-tip plasticity; Cohesive zone model; Grain boundary decohesion; Intergranular fracture; Molecular-dynamics simulation

Fundamental Studies of Strengthening Mechanisms in Metals Using Dislocation Dynamics

DTIC Science & Technology

2006-03-26

to quantify the elastic fields of inclusion eigenstrain problems in 2D and 3D (Lerma et al. 2003). The inclusions can be of any shape or size and the... eigenstrains can be arbitrarily assigned, i.e. constant or non-constant within the inclusion. The method works well for material or field points...geometry and misfits. Recently, we have developed a new distributed-dislocation method for modeling eigenstrain problems such as gamma prime inclusions

Void initiation from interfacial debonding of spherical silicon particles inside a silicon-copper nanocomposite: a molecular dynamics study

NASA Astrophysics Data System (ADS)

Cui, Yi; Chen, Zengtao

2017-02-01

Silicon particles with diameters from 1.9 nm to 30 nm are embedded in a face-centered-cubic copper matrix to form nanocomposite specimens for simulation. The interfacial debonding of silicon particles from the copper matrix and the subsequent growth of nucleated voids are studied via molecular dynamics (MD). The MD results are examined from several different perspectives. The overall mechanical performance is monitored by the average stress-strain response and the accumulated porosity. The ‘relatively farthest-traveled’ atoms are identified to characterize the onset of interfacial debonding. The relative displacement field is plotted to illustrate both subsequent interfacial debonding and the growth of a nucleated void facilitated by a dislocation network. Our results indicate that the initiation of interfacial debonding is due to the accumulated surface stress if the matrix is initially dislocation-free. However, pre-existing dislocations can make a considerable difference. In either case, the dislocation emission also contributes to the subsequent debonding process. As for the size effect, the debonding of relatively larger particles causes a drop in the stress-strain curve. The volume fraction of second-phase particles is found to be more influential than the size of the simulation box on the onset of interfacial debonding. The volume fraction of second-phase particles also affects the shape of the nucleated void and, therefore, influences the stress response of the composite.

Chain Ends and the Ultimate Tensile Strength of Polyethylene Fibers

NASA Astrophysics Data System (ADS)

O'Connor, Thomas C.; Robbins, Mark O.

Determining the tensile yield mechanisms of oriented polymer fibers remains a challenging problem in polymer mechanics. By maximizing the alignment and crystallinity of polyethylene (PE) fibers, tensile strengths σ ~ 6 - 7 GPa have been achieved. While impressive, first-principal calculations predict carbon backbone bonds would allow strengths four times higher (σ ~ 20 GPa) before breaking. The reduction in strength is caused by crystal defects like chain ends, which allow fibers to yield by chain slip in addition to bond breaking. We use large scale molecular dynamics (MD) simulations to determine the tensile yield mechanism of orthorhombic PE crystals with finite chains spanning 102 -104 carbons in length. The yield stress σy saturates for long chains at ~ 6 . 3 GPa, agreeing well with experiments. Chains do not break but always yield by slip, after nucleation of 1D dislocations at chain ends. Dislocations are accurately described by a Frenkel-Kontorova model, parametrized by the mechanical properties of an ideal crystal. We compute a dislocation core size ξ = 25 . 24 Å and determine the high and low strain rate limits of σy. Our results suggest characterizing such 1D dislocations is an efficient method for predicting fiber strength. This research was performed within the Center for Materials in Extreme Dynamic Environments (CMEDE) under the Hopkins Extreme Materials Institute at Johns Hopkins University. Financial support was provided by Grant W911NF-12-2-0022.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schulte, Kevin L.; France, Ryan M.; McMahon, William E.

In this work we develop control over dislocation glide dynamics in Ga xIn 1-xP compositionally graded buffer layers (CGBs) through control of CuPt ordering on the group-III sublattice. The ordered structure is metastable in the bulk, so any glissile dislocation that disrupts the ordered pattern will release stored energy, and experience an increased glide force. Here we show how this connection between atomic ordering and dislocation glide force can be exploited to control the threading dislocation density (TDD) in Ga xIn 1-xP CGBs. When ordered Ga xIn 1-xP is graded from the GaAs lattice constant to InP, the order parametermore » ..eta.. decreases as x decreases, and dislocation glide switches from one set of glide planes to the other. This glide plane switch (GPS) is accompanied by the nucleation of dislocations on the new glide plane, which typically leads to increased TDD. We develop control of the GPS position within a Ga xIn 1-xP CGB through manipulation of deposition temperature, surfactant concentration, and strain-grading rate. We demonstrate a two-stage Ga xIn 1-xP CGB from GaAs to InP with sufficiently low TDD for high performance devices, such as the 4-junction inverted metamorphic multi-junction solar cell, achieved through careful control the GPS position. Here, experimental results are analyzed within the context of a model that considers the force balance on dislocations on the two competing glide planes as a function of the degree of ordering.« less

Discrete breathers dynamic in a model for DNA chain with a finite stacking enthalpy

NASA Astrophysics Data System (ADS)

Gninzanlong, Carlos Lawrence; Ndjomatchoua, Frank Thomas; Tchawoua, Clément

2018-04-01

The nonlinear dynamics of a homogeneous DNA chain based on site-dependent finite stacking and pairing enthalpies is studied. A new variant of extended discrete nonlinear Schrödinger equation describing the dynamics of modulated wave is derived. The regions of discrete modulational instability of plane carrier waves are studied, and it appears that these zones depend strongly on the phonon frequency of Fourier's mode. The staggered/unstaggered discrete breather (SDB/USDB) is obtained straightforwardly without the staggering transformation, and it is demonstrated that SDBs are less unstable than USDB. The instability of discrete multi-humped SDB/USDB solution does not depend on the number of peaks of the discrete breather (DB). By using the concept of Peierls-Nabarro energy barrier, it appears that the low-frequency DBs are more mobile.

Length-scale dependent mechanical properties of Al-Cu eutectic alloy: Molecular dynamics based model and its experimental verification

NASA Astrophysics Data System (ADS)

Tiwary, C. S.; Chakraborty, S.; Mahapatra, D. R.; Chattopadhyay, K.

2014-05-01

This paper attempts to gain an understanding of the effect of lamellar length scale on the mechanical properties of two-phase metal-intermetallic eutectic structure. We first develop a molecular dynamics model for the in-situ grown eutectic interface followed by a model of deformation of Al-Al2Cu lamellar eutectic. Leveraging the insights obtained from the simulation on the behaviour of dislocations at different length scales of the eutectic, we present and explain the experimental results on Al-Al2Cu eutectic with various different lamellar spacing. The physics behind the mechanism is further quantified with help of atomic level energy model for different length scale as well as different strain. An atomic level energy partitioning of the lamellae and the interface regions reveals that the energy of the lamellae core are accumulated more due to dislocations irrespective of the length-scale. Whereas the energy of the interface is accumulated more due to dislocations when the length-scale is smaller, but the trend is reversed when the length-scale is large beyond a critical size of about 80 nm.

The Microstructural Evolution and Special Flow Behavior of Ti-5Al-2Sn-2Zr-4Mo-4Cr During Isothermal Compression at a Low Strain Rate

NASA Astrophysics Data System (ADS)

Sun, J. Z.; Li, M. Q.; Li, H.

2017-09-01

The microstructural evolution and special flow behavior of Ti-5Al-2Sn-2Zr-4Mo-4Cr during isothermal compression at a strain rate of 0.0001 s-1 were investigated. The dislocation climbs in elongated α grains resulted in the formation of low-angle boundaries that transform into high-angle boundaries with greater deformation, and the elongated α grains subsequently separated into homogenous globular α grains with the penetration of the β phase. The simultaneous occurrence of discontinuous dynamic recrystallization and continuous dynamic recrystallization in the primary β grains resulted in a trimode grain distribution. The β grains surrounded by dislocations presented an equilateral-hexagonal morphology, which suggests that grain boundary sliding through dislocation climbs was the main deformation mechanism. The true stress-strain curves for 1073 and 1113 K abnormally intersect at a strain of 0.35, related to the α → β phase transformation and distinct growth of the β grain size.

Adaptive Event-Triggered Control Based on Heuristic Dynamic Programming for Nonlinear Discrete-Time Systems.

PubMed

Dong, Lu; Zhong, Xiangnan; Sun, Changyin; He, Haibo

2017-07-01

This paper presents the design of a novel adaptive event-triggered control method based on the heuristic dynamic programming (HDP) technique for nonlinear discrete-time systems with unknown system dynamics. In the proposed method, the control law is only updated when the event-triggered condition is violated. Compared with the periodic updates in the traditional adaptive dynamic programming (ADP) control, the proposed method can reduce the computation and transmission cost. An actor-critic framework is used to learn the optimal event-triggered control law and the value function. Furthermore, a model network is designed to estimate the system state vector. The main contribution of this paper is to design a new trigger threshold for discrete-time systems. A detailed Lyapunov stability analysis shows that our proposed event-triggered controller can asymptotically stabilize the discrete-time systems. Finally, we test our method on two different discrete-time systems, and the simulation results are included.

Ferroelastic domain switching dynamics under electrical and mechanical excitations.

PubMed

Gao, Peng; Britson, Jason; Nelson, Christopher T; Jokisaari, Jacob R; Duan, Chen; Trassin, Morgan; Baek, Seung-Hyub; Guo, Hua; Li, Linze; Wang, Yiran; Chu, Ying-Hao; Minor, Andrew M; Eom, Chang-Beom; Ramesh, Ramamoorthy; Chen, Long-Qing; Pan, Xiaoqing

2014-05-02

In thin film ferroelectric devices, switching of ferroelastic domains can significantly enhance electromechanical response. Previous studies have shown disagreement regarding the mobility or immobility of ferroelastic domain walls, indicating that switching behaviour strongly depends on specific microstructures in ferroelectric systems. Here we study the switching dynamics of individual ferroelastic domains in thin Pb(Zr0.2,Ti0.8)O3 films under electrical and mechanical excitations by using in situ transmission electron microscopy and phase-field modelling. We find that ferroelastic domains can be effectively and permanently stabilized by dislocations at the substrate interface while similar domains at free surfaces without pinning dislocations can be removed by either electric or stress fields. For both electrical and mechanical switching, ferroelastic switching is found to occur most readily at the highly active needle points in ferroelastic domains. Our results provide new insights into the understanding of polarization switching dynamics as well as the engineering of ferroelectric devices.

Ferroelastic domain switching dynamics under electrical and mechanical excitations

NASA Astrophysics Data System (ADS)

Gao, Peng; Britson, Jason; Nelson, Christopher T.; Jokisaari, Jacob R.; Duan, Chen; Trassin, Morgan; Baek, Seung-Hyub; Guo, Hua; Li, Linze; Wang, Yiran; Chu, Ying-Hao; Minor, Andrew M.; Eom, Chang-Beom; Ramesh, Ramamoorthy; Chen, Long-Qing; Pan, Xiaoqing

2014-05-01

In thin film ferroelectric devices, switching of ferroelastic domains can significantly enhance electromechanical response. Previous studies have shown disagreement regarding the mobility or immobility of ferroelastic domain walls, indicating that switching behaviour strongly depends on specific microstructures in ferroelectric systems. Here we study the switching dynamics of individual ferroelastic domains in thin Pb(Zr0.2,Ti0.8)O3 films under electrical and mechanical excitations by using in situ transmission electron microscopy and phase-field modelling. We find that ferroelastic domains can be effectively and permanently stabilized by dislocations at the substrate interface while similar domains at free surfaces without pinning dislocations can be removed by either electric or stress fields. For both electrical and mechanical switching, ferroelastic switching is found to occur most readily at the highly active needle points in ferroelastic domains. Our results provide new insights into the understanding of polarization switching dynamics as well as the engineering of ferroelectric devices.

A Stereo Dual-Channel Dynamic Programming Algorithm for UAV Image Stitching

PubMed Central

Chen, Ruizhi; Zhang, Weilong; Li, Deren; Liao, Xuan; Zhang, Peng

2017-01-01

Dislocation is one of the major challenges in unmanned aerial vehicle (UAV) image stitching. In this paper, we propose a new algorithm for seamlessly stitching UAV images based on a dynamic programming approach. Our solution consists of two steps: Firstly, an image matching algorithm is used to correct the images so that they are in the same coordinate system. Secondly, a new dynamic programming algorithm is developed based on the concept of a stereo dual-channel energy accumulation. A new energy aggregation and traversal strategy is adopted in our solution, which can find a more optimal seam line for image stitching. Our algorithm overcomes the theoretical limitation of the classical Duplaquet algorithm. Experiments show that the algorithm can effectively solve the dislocation problem in UAV image stitching, especially for the cases in dense urban areas. Our solution is also direction-independent, which has better adaptability and robustness for stitching images. PMID:28885547

A Stereo Dual-Channel Dynamic Programming Algorithm for UAV Image Stitching.

PubMed

Li, Ming; Chen, Ruizhi; Zhang, Weilong; Li, Deren; Liao, Xuan; Wang, Lei; Pan, Yuanjin; Zhang, Peng

2017-09-08

Dislocation is one of the major challenges in unmanned aerial vehicle (UAV) image stitching. In this paper, we propose a new algorithm for seamlessly stitching UAV images based on a dynamic programming approach. Our solution consists of two steps: Firstly, an image matching algorithm is used to correct the images so that they are in the same coordinate system. Secondly, a new dynamic programming algorithm is developed based on the concept of a stereo dual-channel energy accumulation. A new energy aggregation and traversal strategy is adopted in our solution, which can find a more optimal seam line for image stitching. Our algorithm overcomes the theoretical limitation of the classical Duplaquet algorithm. Experiments show that the algorithm can effectively solve the dislocation problem in UAV image stitching, especially for the cases in dense urban areas. Our solution is also direction-independent, which has better adaptability and robustness for stitching images.

Molecular dynamics simulation on the elastoplastic properties of copper nanowire under torsion

NASA Astrophysics Data System (ADS)

Yang, Yong; Li, Ying; Yang, Zailin; Zhang, Guowei; Wang, Xizhi; Liu, Jin

2018-02-01

Influences of different factors on the torsion properties of single crystal copper nanowire are studied by molecular dynamics method. The length, torsional rate, and temperature of the nanowire are discussed at the elastic-plastic critical point. According to the average potential energy curve and shear stress curve, the elastic-plastic critical angle is determined. Also, the dislocation at elastoplastic critical points is analyzed. The simulation results show that the single crystal copper nanowire can be strengthened by lengthening the model, decreasing the torsional rate, and lowering the temperature. Moreover, atoms move violently and dislocation is more likely to occur with a higher temperature. This work mainly describes the mechanical behavior of the model under different states.

Stability of Dynamical Systems with Discontinuous Motions:

NASA Astrophysics Data System (ADS)

Michel, Anthony N.; Hou, Ling

In this paper we present a stability theory for discontinuous dynamical systems (DDS): continuous-time systems whose motions are not necessarily continuous with respect to time. We show that this theory is not only applicable in the analysis of DDS, but also in the analysis of continuous dynamical systems (continuous-time systems whose motions are continuous with respect to time), discrete-time dynamical systems (systems whose motions are defined at discrete points in time) and hybrid dynamical systems (HDS) (systems whose descriptions involve simultaneously continuous-time and discrete-time). We show that the stability results for DDS are in general less conservative than the corresponding well-known classical Lyapunov results for continuous dynamical systems and discrete-time dynamical systems. Although the DDS stability results are applicable to general dynamical systems defined on metric spaces (divorced from any kind of description by differential equations, or any other kinds of equations), we confine ourselves to finite-dimensional dynamical systems defined by ordinary differential equations and difference equations, to make this paper as widely accessible as possible. We present only sample results, namely, results for uniform asymptotic stability in the large.

TEM study on relationship between stacking faults and non-basal dislocations in Mg

NASA Astrophysics Data System (ADS)

Zhang, Dalong; Jiang, Lin; Schoenung, Julie M.; Mahajan, Subhash; Lavernia, Enrique J.

2015-12-01

Recent interest in the study of stacking faults and non-basal slip in Mg alloys is partly based on the argument that these phenomena positively influence mechanical behaviour. Inspection of the published literature, however, reveals that there is a lack of fundamental information on the mechanisms that govern the formation of stacking faults, especially I1-type stacking faults (I1 faults). Moreover, controversial and sometimes contradictory mechanisms have been proposed concerning the interactions between stacking faults and dislocations. Therefore, we describe a fundamental transmission electron microscope investigation on Mg 2.5 at. % Y (Mg-2.5Y) processed via hot isostatic pressing (HIP) and extrusion at 623 K. In the as-HIPed Mg-2.5Y, many and dislocations, together with some dislocations were documented, but no stacking faults were observed. In contrast, in the as-extruded Mg-2.5Y, a relatively high density of stacking faults and some non-basal dislocations were documented. Specifically, there were three different cases for the configurations of observed stacking faults. Case (I): pure I2 faults; Case (II): mixture of I1 faults and non-basal dislocations having component, together with basal dislocations; Case (III): mixture of predominant I2 faults and rare I1 faults, together with jog-like dislocation configuration. By comparing the differences in extended defect configurations, we propose three distinct stacking fault formation mechanisms for each case in the context of slip activity and point defect generation during extrusion. Furthermore, we discuss the role of stacking faults on deformation mechanisms in the context of dynamic interactions between stacking faults and non-basal slip.

Modeling dislocation generation in high pressure Czochralski growth of indium phosphide single crystals

NASA Astrophysics Data System (ADS)

Pendurti, Srinivas

InP is an important material for opto-electronic and high speed electronics applications. Its main use today is as the substrate material for epitaxy to produce GaInAsP lasers. The present technology for growing bulk InP is the high pressure Czochralski process. Bulk InP grown through this technique suffers from presence of a high density of line defects or dislocations, which are produced by thermal stresses the material goes through during its growth in the high temperature furnace. Modeling of these thermal stresses and the resulting plastic deformation, giving rise to dislocation densities, entails simulation of the entire thermal history of the crystal during its growth in the furnace, and studying the deformation of the crystal through suitable visco-plastic constitutive equations. Accordingly, a suitable visco-plastic model for deformation of InP was constructed, integrated with the ABAQUS finite element code, and verified through experimental data for uniaxial constant strain rate deformation tests available in literature. This was then coupled with a computation fluid dynamics model, predicting the entire temperature history in the furnace during crystal growth, to study the plastic deformation and dislocation density evolution in the crystal during growth. Growth in a variety of conditions was simulated and those conditions that generate minimum dislocation density identified. Macroscopic controllable parameters that affect the dislocation densities the most, have also been delineated. It was found that the strength of gas convection in the Czochralski furnace has the strongest effect on the dislocation densities in the fully grown crystal. Comparison of the simulated dislocation densities on wafers, with experimentally recorded etch pit profiles on as-grown crystals was reasonable. Finally some limitations in the work are discussed and avenues for future work identified.

Reduced dislocation density in Ga xIn 1–xP compositionally graded buffer layers through engineered glide plane switch

DOE PAGES

Schulte, Kevin L.; France, Ryan M.; McMahon, William E.; ...

2016-11-17

In this work we develop control over dislocation glide dynamics in Ga xIn 1-xP compositionally graded buffer layers (CGBs) through control of CuPt ordering on the group-III sublattice. The ordered structure is metastable in the bulk, so any glissile dislocation that disrupts the ordered pattern will release stored energy, and experience an increased glide force. Here we show how this connection between atomic ordering and dislocation glide force can be exploited to control the threading dislocation density (TDD) in Ga xIn 1-xP CGBs. When ordered Ga xIn 1-xP is graded from the GaAs lattice constant to InP, the order parametermore » ..eta.. decreases as x decreases, and dislocation glide switches from one set of glide planes to the other. This glide plane switch (GPS) is accompanied by the nucleation of dislocations on the new glide plane, which typically leads to increased TDD. We develop control of the GPS position within a Ga xIn 1-xP CGB through manipulation of deposition temperature, surfactant concentration, and strain-grading rate. We demonstrate a two-stage Ga xIn 1-xP CGB from GaAs to InP with sufficiently low TDD for high performance devices, such as the 4-junction inverted metamorphic multi-junction solar cell, achieved through careful control the GPS position. Here, experimental results are analyzed within the context of a model that considers the force balance on dislocations on the two competing glide planes as a function of the degree of ordering.« less

Hydrogen-vacancy-dislocation interactions in α-Fe

NASA Astrophysics Data System (ADS)

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

2017-02-01

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

From Mild to WildLV14378 Fluctuations in Crystal Plasticity

NASA Astrophysics Data System (ADS)

Weiss, J.; Rhouma, W. Ben; Richeton, T.; Dechanel, S.; Louchet, F.; Truskinovsky, L.

2015-03-01

Macroscopic crystal plasticity is classically viewed as an outcome of uncorrelated dislocation motions producing Gaussian fluctuations. An apparently conflicting picture emerged in recent years emphasizing highly correlated dislocation dynamics characterized by power-law distributed fluctuations. We use acoustic emission measurements in crystals with different symmetries to show that intermittent and continuous visions of plastic flow are not incompatible. We demonstrate the existence of crossover regimes where strongly intermittent events coexist with a Gaussian quasiequilibrium background and propose a simple theoretical framework compatible with these observations.

Defect evolution in a Nisbnd Mosbnd Crsbnd Fe alloy subjected to high-dose Kr ion irradiation at elevated temperature

NASA Astrophysics Data System (ADS)

de los Reyes, Massey; Voskoboinikov, Roman; Kirk, Marquis A.; Huang, Hefei; Lumpkin, Greg; Bhattacharyya, Dhriti

2016-06-01

A candidate Nisbnd Mosbnd Crsbnd Fe alloy (GH3535) for application as a structural material in a molten salt nuclear reactor was irradiated with 1 MeV Kr2+ ions (723 K, max dose of 100 dpa) at the IVEM-Tandem facility. The evolution of defects like dislocation loops and vacancy- and self-interstitial clusters was examined in-situ. For obtaining a deeper insight into the true nature of these defects, the irradiated sample was further analysed under a TEM post-facto. The results show that there is a range of different types of defects formed under irradiation. Interaction of radiation defects with each other and with pre-existing defects, e.g., linear dislocations, leads to the formation of complex microstructures. Molecular dynamics simulations used to obtain a greater understanding of these defect transformations showed that the interaction between linear dislocations and radiation induced dislocation loops could form faulted structures that explain the fringed contrast of these defects observed in TEM.

Pure climb creep mechanism drives flow in Earth’s lower mantle

PubMed Central

Boioli, Francesca; Carrez, Philippe; Cordier, Patrick; Devincre, Benoit; Gouriet, Karine; Hirel, Pierre; Kraych, Antoine; Ritterbex, Sebastian

2017-01-01

At high pressure prevailing in the lower mantle, lattice friction opposed to dislocation glide becomes very high, as reported in recent experimental and theoretical studies. We examine the consequences of this high resistance to plastic shear exhibited by ringwoodite and bridgmanite on creep mechanisms under mantle conditions. To evaluate the consequences of this effect, we model dislocation creep by dislocation dynamics. The calculation yields to an original dominant creep behavior for lower mantle silicates where strain is produced by dislocation climb, which is very different from what can be activated under high stresses under laboratory conditions. This mechanism, named pure climb creep, is grain-size–insensitive and produces no crystal preferred orientation. In comparison to the previous considered diffusion creep mechanism, it is also a more efficient strain-producing mechanism for grain sizes larger than ca. 0.1 mm. The specificities of pure climb creep well match the seismic anisotropy observed of Earth’s lower mantle. PMID:28345037

A continuum dislocation dynamics framework for plasticity of polycrystalline materials

NASA Astrophysics Data System (ADS)

Askari, Hesam Aldin

The objective of this research is to investigate the mechanical response of polycrystals in different settings to identify the mechanisms that give rise to specific response observed in the deformation process. Particularly the large deformation of magnesium alloys and yield properties of copper in small scales are investigated. We develop a continuum dislocation dynamics framework based on dislocation mechanisms and interaction laws and implement this formulation in a viscoplastic self-consistent scheme to obtain the mechanical response in a polycrystalline system. The versatility of this method allows various applications in the study of problems involving large deformation, study of microstructure and its evolution, superplasticity, study of size effect in polycrystals and stochastic plasticity. The findings from the numerical solution are compared to the experimental results to validate the simulation results. We apply this framework to study the deformation mechanisms in magnesium alloys at moderate to fast strain rates and room temperature to 450 °C. Experiments for the same range of strain rates and temperatures were carried out to obtain the mechanical and material properties, and to compare with the numerical results. The numerical approach for magnesium is divided into four main steps; 1) room temperature unidirectional loading 2) high temperature deformation without grain boundary sliding 3) high temperature with grain boundary sliding mechanism 4) room temperature cyclic loading. We demonstrate the capability of our modeling approach in prediction of mechanical properties and texture evolution and discuss the improvement obtained by using the continuum dislocation dynamics method. The framework was also applied to nano-sized copper polycrystals to study the yield properties at small scales and address the observed yield scatter. By combining our developed method with a Monte Carlo simulation approach, the stochastic plasticity at small length scales was studied and the sources of the uncertainty in the polycrystalline structure are discussed. Our results suggest that the stochastic response is mainly because of a) stochastic plasticity due to dislocation substructure inside crystals and b) the microstructure of the polycrystalline material. The extent of the uncertainty is correlated to the "effective cell length" in the sampling procedure whether using simulations and experimental approach.

On the Importance of the Dynamics of Discretizations

NASA Technical Reports Server (NTRS)

Sweby, Peter K.; Yee, H. C.; Rai, ManMohan (Technical Monitor)

1995-01-01

It has been realized recently that the discrete maps resulting from numerical discretizations of differential equations can possess asymptotic dynamical behavior quite different from that of the original systems. This is the case not only for systems of Ordinary Differential Equations (ODEs) but in a more complicated manner for Partial Differential Equations (PDEs) used to model complex physics. The impact of the modified dynamics may be mild and even not observed for some numerical methods. For other classes of discretizations the impact may be pronounced, but not always obvious depending on the nonlinear model equations, the time steps, the grid spacings and the initial conditions. Non-convergence or convergence to periodic solutions might be easily recognizable but convergence to incorrect but plausible solutions may not be so obvious - even for discretized parameters within the linearized stability constraint. Based on our past four years of research, we will illustrate some of the pathology of the dynamics of discretizations, its possible impact and the usage of these schemes for model nonlinear ODEs, convection-diffusion equations and grid adaptations.

MD modeling of screw dislocation influence upon initiation and mechanism of BCC-HCP polymorphous transition in iron

NASA Astrophysics Data System (ADS)

Dremov, V. V.; Ionov, G. V.; Sapozhnikov, F. A.; Smirnov, N. A.; Karavaev, A. V.; Vorobyova, M. A.; Ryzhkov, M. V.

2015-09-01

The present work is devoted to classical molecular dynamics investigation into microscopic mechanisms of the bcc-hcp transition in iron. The interatomic potential of EAM type used in the calculations was tested for the capability to reproduce ab initio data on energy evolution along the bcc-hcp transformation path (Burgers deformation + shuffe) and then used in the large-scale MD simulations. The large-scale simulations included constant volume deformation along the Burgers path to study the origin and nature of the plasticity, hydrostatic volume compression of defect free samples above the bcc to hcp transition threshold to observe the formation of new phase embryos, and the volume compression of samples containing screw dislocations to study the effect of the dislocations on the probability of the new phase critical embryo formation. The volume compression demonstrated high level of metastability. The transition starts at pressure much higher than the equilibrium one. Dislocations strongly affect the probability of the critical embryo formation and significantly reduce the onset pressure of transition. The dislocations affect also the resulting structure of the samples upon the transition. The formation of layered structure is typical for the samples containing the dislocations. The results of the simulations were compared with the in-situ experimental data on the mechanism of the bcc-hcp transition in iron.

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.

Discrete Time-Crystalline Order in Cavity and Circuit QED Systems

NASA Astrophysics Data System (ADS)

Gong, Zongping; Hamazaki, Ryusuke; Ueda, Masahito

2018-01-01

Discrete time crystals are a recently proposed and experimentally observed out-of-equilibrium dynamical phase of Floquet systems, where the stroboscopic dynamics of a local observable repeats itself at an integer multiple of the driving period. We address this issue in a driven-dissipative setup, focusing on the modulated open Dicke model, which can be implemented by cavity or circuit QED systems. In the thermodynamic limit, we employ semiclassical approaches and find rich dynamical phases on top of the discrete time-crystalline order. In a deep quantum regime with few qubits, we find clear signatures of a transient discrete time-crystalline behavior, which is absent in the isolated counterpart. We establish a phenomenology of dissipative discrete time crystals by generalizing the Landau theory of phase transitions to Floquet open systems.

Counting and classifying attractors in high dimensional dynamical systems.

PubMed

Bagley, R J; Glass, L

1996-12-07

Randomly connected Boolean networks have been used as mathematical models of neural, genetic, and immune systems. A key quantity of such networks is the number of basins of attraction in the state space. The number of basins of attraction changes as a function of the size of the network, its connectivity and its transition rules. In discrete networks, a simple count of the number of attractors does not reveal the combinatorial structure of the attractors. These points are illustrated in a reexamination of dynamics in a class of random Boolean networks considered previously by Kauffman. We also consider comparisons between dynamics in discrete networks and continuous analogues. A continuous analogue of a discrete network may have a different number of attractors for many different reasons. Some attractors in discrete networks may be associated with unstable dynamics, and several different attractors in a discrete network may be associated with a single attractor in the continuous case. Special problems in determining attractors in continuous systems arise when there is aperiodic dynamics associated with quasiperiodicity of deterministic chaos.

Modeling of dislocation channel width evolution in irradiated metals

DOE PAGES

Doyle, Peter J.; Benensky, Kelsa M.; Zinkle, Steven J.

2017-11-08

Defect-free dislocation channel formation has been reported to promote plastic instability during tensile testing via localized plastic flow, leading to a distinct loss of ductility and strain hardening in many low-temperature irradiated materials. In order to study the underlying mechanisms governing dislocation channel width and formation, the channel formation process is modeled via a simple stochastic dislocation-jog process dependent upon grain size, defect cluster density, and defect size. Dislocations traverse a field of defect clusters and jog stochastically upon defect interaction, forming channels of low defect-density. And based upon prior molecular dynamics (MD) simulations and in-situ experimental transmission electron microscopymore » (TEM) observations, each dislocation encounter with a dislocation loop or stacking fault tetrahedron (SFT) is assumed to cause complete absorption of the defect cluster, prompting the dislocation to jog up or down by a distance equal to half the defect cluster diameter. Channels are predicted to form rapidly and are comparable to reported TEM measurements for many materials. Predicted channel widths are found to be most strongly dependent on mean defect size and correlated well with a power law dependence on defect diameter and density, and distance from the dislocation source. Due to the dependence of modeled channel width on defect diameter and density, maximum channel width is predicted to slowly increase as accumulated dose increases. The relatively weak predicted dependence of channel formation width with distance, in accordance with a diffusion analogy, implies that after only a few microns from the source, most channels observed via TEM analyses may not appear to vary with distance because of limitations in the field-of-view to a few microns. Furthermore, examinations of the effect of the so-called “source-broadening” mechanism of channel formation showed that its effect is simply to add a minimum thickness to the channel without affecting channel dependence on the given parameters.« less

Modeling of dislocation channel width evolution in irradiated metals

NASA Astrophysics Data System (ADS)

Doyle, Peter J.; Benensky, Kelsa M.; Zinkle, Steven J.

2018-02-01

Defect-free dislocation channel formation has been reported to promote plastic instability during tensile testing via localized plastic flow, leading to a distinct loss of ductility and strain hardening in many low-temperature irradiated materials. In order to study the underlying mechanisms governing dislocation channel width and formation, the channel formation process is modeled via a simple stochastic dislocation-jog process dependent upon grain size, defect cluster density, and defect size. Dislocations traverse a field of defect clusters and jog stochastically upon defect interaction, forming channels of low defect-density. Based upon prior molecular dynamics (MD) simulations and in-situ experimental transmission electron microscopy (TEM) observations, each dislocation encounter with a dislocation loop or stacking fault tetrahedron (SFT) is assumed to cause complete absorption of the defect cluster, prompting the dislocation to jog up or down by a distance equal to half the defect cluster diameter. Channels are predicted to form rapidly and are comparable to reported TEM measurements for many materials. Predicted channel widths are found to be most strongly dependent on mean defect size and correlated well with a power law dependence on defect diameter and density, and distance from the dislocation source. Due to the dependence of modeled channel width on defect diameter and density, maximum channel width is predicted to slowly increase as accumulated dose increases. The relatively weak predicted dependence of channel formation width with distance, in accordance with a diffusion analogy, implies that after only a few microns from the source, most channels observed via TEM analyses may not appear to vary with distance because of limitations in the field-of-view to a few microns. Further, examinations of the effect of the so-called "source-broadening" mechanism of channel formation showed that its effect is simply to add a minimum thickness to the channel without affecting channel dependence on the given parameters.

Modeling of dislocation channel width evolution in irradiated metals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Doyle, Peter J.; Benensky, Kelsa M.; Zinkle, Steven J.

Defect-free dislocation channel formation has been reported to promote plastic instability during tensile testing via localized plastic flow, leading to a distinct loss of ductility and strain hardening in many low-temperature irradiated materials. In order to study the underlying mechanisms governing dislocation channel width and formation, the channel formation process is modeled via a simple stochastic dislocation-jog process dependent upon grain size, defect cluster density, and defect size. Dislocations traverse a field of defect clusters and jog stochastically upon defect interaction, forming channels of low defect-density. And based upon prior molecular dynamics (MD) simulations and in-situ experimental transmission electron microscopymore » (TEM) observations, each dislocation encounter with a dislocation loop or stacking fault tetrahedron (SFT) is assumed to cause complete absorption of the defect cluster, prompting the dislocation to jog up or down by a distance equal to half the defect cluster diameter. Channels are predicted to form rapidly and are comparable to reported TEM measurements for many materials. Predicted channel widths are found to be most strongly dependent on mean defect size and correlated well with a power law dependence on defect diameter and density, and distance from the dislocation source. Due to the dependence of modeled channel width on defect diameter and density, maximum channel width is predicted to slowly increase as accumulated dose increases. The relatively weak predicted dependence of channel formation width with distance, in accordance with a diffusion analogy, implies that after only a few microns from the source, most channels observed via TEM analyses may not appear to vary with distance because of limitations in the field-of-view to a few microns. Furthermore, examinations of the effect of the so-called “source-broadening” mechanism of channel formation showed that its effect is simply to add a minimum thickness to the channel without affecting channel dependence on the given parameters.« less

Size effects on plasticity and fatigue microstructure evolution in FCC single crystals

NASA Astrophysics Data System (ADS)

El-Awady, Jaafar Abbas

In aircraft structures and engines, fatigue damage is manifest in the progressive emergence of distributed surface cracks near locations of high stress concentrations. At the present time, reliable methods for prediction of fatigue crack initiation are not available, because the phenomenon starts at the atomic scale. Initiation of fatigue cracks is associated with the formation of Persistent slip bands (PSBs), which start at certain critical conditions inside metals with specific microstructure dimensions. The main objective of this research is to develop predictive computational capabilities for plasticity and fatigue damage evolution in finite volumes. In that attempt, a dislocation dynamics model that incorporates the influence of free and internal interfaces on dislocation motion is presented. The model is based on a self-consistent formulation of 3-D Parametric Dislocation Dynamics (PDD) with the Boundary Element method (BEM) to describe dislocation motion, and hence microscopic plastic flow in finite volumes. The developed computer models are bench-marked by detailed comparisons with the experimental data, developed at the Wright-Patterson Air Force Lab (WP-AFRL), by three dimensional large scale simulations of compression loading on micro-scale samples of FCC single crystals. These simulation results provide an understanding of plastic deformation of micron-size single crystals. The plastic flow characteristics as well as the stress-strain behavior of simulated micropillars are shown to be in general agreement with experimental observations. New size scaling aspects of plastic flow and work-hardening are identified through the use of these simulations. The flow strength versus the diameter of the micropillar follows a power law with an exponent equal to -0.69. A stronger correlation is observed between the flow strength and the average length of activated dislocation sources. This relationship is again a power law, with an exponent -0.85. Simulation results with and without the activation of cross-slip are compared. Discontinuous hardening is observed when cross-slip is included. Experimentally-observed size effects on plastic flow and work- hardening are consistent with a "weakest-link activation mechanism". In addition, the variations and periodicity of dislocation activation are analyzed using the Fast Fourier Transform (FFT). We then present models of localized plastic deformation inside Persistent Slip Band channels. We investigate the interaction between screw dislocations as they pass one another inside channel walls in copper. The model shows the mechanisms of dislocation bowing, dipole formation and binding, and dipole destruction as screw dislocations pass one another. The mechanism of (dipole passing) is assessed and interpreted in terms of the fatigue saturation stress. We also present results for the effects of the wall dipole structure on the dipole passing mechanism. The edge dislocation dipolar walls is seen to have an effect on the passing stress as well. It is shown that the passing stress in the middle of the channel is reduced by 11 to 23% depending on the initial configuration of the screw dislocations with respect to one another. Finally, from large scale simulations of the expansion process of the edge dipoles from the walls in the channel the screw dislocations in the PSB channels may not meet "symmetrically", i.e. precisely in the center of the channel but preferably a little on one or the other side. For this configuration the passing stress will be lowered which is in agreement to experimental observations.

The ultimatum game: Discrete vs. continuous offers

NASA Astrophysics Data System (ADS)

Dishon-Berkovits, Miriam; Berkovits, Richard

2014-09-01

In many experimental setups in social-sciences, psychology and economy the subjects are requested to accept or dispense monetary compensation which is usually given in discrete units. Using computer and mathematical modeling we show that in the framework of studying the dynamics of acceptance of proposals in the ultimatum game, the long time dynamics of acceptance of offers in the game are completely different for discrete vs. continuous offers. For discrete values the dynamics follow an exponential behavior. However, for continuous offers the dynamics are described by a power-law. This is shown using an agent based computer simulation as well as by utilizing an analytical solution of a mean-field equation describing the model. These findings have implications to the design and interpretation of socio-economical experiments beyond the ultimatum game.

Distinct Functional Modules for Discrete and Rhythmic Forelimb Movements in the Mouse Motor Cortex.

PubMed

Hira, Riichiro; Terada, Shin-Ichiro; Kondo, Masashi; Matsuzaki, Masanori

2015-09-30

Movements of animals are composed of two fundamental dynamics: discrete and rhythmic movements. Although the movements with distinct dynamics are thought to be differently processed in the CNS, it is unclear how they are represented in the cerebral cortex. Here, we investigated the cortical representation of movement dynamics by developing prolonged transcranial optogenetic stimulation (pTOS) using awake, channelrhodopsin-2 transgenic mice. We found two domains that induced discrete forelimb movements in the forward and backward directions, and these sandwiched a domain that generated rhythmic forelimb movements. The forward discrete movement had an intrinsic velocity profile and the rhythmic movement had an intrinsic oscillation frequency. Each of the forward discrete and rhythmic domains possessed intracortical synaptic connections within its own domain, independently projected to the spinal cord, and weakened the neuronal activity and movement induction of the other domain. pTOS-induced movements were also classified as ethologically relevant movements. Forepaw-to-mouth movement was mapped in a part of the forward discrete domain, while locomotion-like movement was in a part of the rhythmic domain. Interestingly, photostimulation of the rhythmic domain resulted in a nonrhythmic, continuous lever-pull movement when a lever was present. The motor cortex possesses functional modules for distinct movement dynamics, and these can adapt to environmental constraints for purposeful movements. Significance statement: Animal behavior has discrete and rhythmic components, such as reaching and locomotion. It is unclear how these movements with distinct dynamics are represented in the cerebral cortex. We investigated the dynamics of movements induced by long-duration transcranial photostimulation on the dorsal cortex of awake channelrhodopsin-2 transgenic mice. We found two domains causing forward and backward discrete forelimb movements and a domain for rhythmic forelimb movements. A domain for forward discrete movement and a domain for rhythmic movement mutually weakened neuronal activity and movement size. The photostimulation of the rhythmic domain also induced nonrhythmic, lever-pull movement, when the lever was present. Thus, the motor cortex has functional modules with distinct dynamics, and each module retains flexibility for adaptation to different environments. Copyright © 2015 the authors 0270-6474/15/3513311-12$15.00/0.

Unified Static and Dynamic Recrystallization Model for the Minerals of Earth's Mantle Using Internal State Variable Model

NASA Astrophysics Data System (ADS)

Cho, H. E.; Horstemeyer, M. F.; Baumgardner, J. R.

2017-12-01

In this study, we present an internal state variable (ISV) constitutive model developed to model static and dynamic recrystallization and grain size progression in a unified manner. This method accurately captures temperature, pressure and strain rate effect on the recrystallization and grain size. Because this ISV approach treats dislocation density, volume fraction of recrystallization and grain size as internal variables, this model can simultaneously track their history during the deformation with unprecedented realism. Based on this deformation history, this method can capture realistic mechanical properties such as stress-strain behavior in the relationship of microstructure-mechanical property. Also, both the transient grain size during the deformation and the steady-state grain size of dynamic recrystallization can be predicted from the history variable of recrystallization volume fraction. Furthermore, because this model has a capability to simultaneously handle plasticity and creep behaviors (unified creep-plasticity), the mechanisms (static recovery (or diffusion creep), dynamic recovery (or dislocation creep) and hardening) related to dislocation dynamics can also be captured. To model these comprehensive mechanical behaviors, the mathematical formulation of this model includes elasticity to evaluate yield stress, work hardening in treating plasticity, creep, as well as the unified recrystallization and grain size progression. Because pressure sensitivity is especially important for the mantle minerals, we developed a yield function combining Drucker-Prager shear failure and von Mises yield surfaces to model the pressure dependent yield stress, while using pressure dependent work hardening and creep terms. Using these formulations, we calibrated against experimental data of the minerals acquired from the literature. Additionally, we also calibrated experimental data for metals to show the general applicability of our model. Understanding of realistic mantle dynamics can only be acquired once the various deformation regimes and mechanisms are comprehensively modeled. The results of this study demonstrate that this ISV model is a good modeling candidate to help reveal the realistic dynamics of the Earth's mantle.

Investigation of Strain-Relaxation Characteristics of Nitrides Grown on Si(110) by Metalorganic Chemical Vapor Deposition Using X-ray Diffraction

NASA Astrophysics Data System (ADS)

Jiang, Quanzhong; Lewins, Christopher J.; Allsopp, Duncan W. E.; Bowen, Chris R.; Wang, Wang N.

2013-08-01

This paper describes the effect of an interfacial biaxial stress field on the dislocation formation dynamics during epitaxial growth of nitrides on Si(110). The anisotropic mismatch stress between a 2-fold symmetry Si(110) atomic plane and the AlN basal plane of 6-fold symmetry may be relaxed through the creation of additional characteristic dislocations, as proposed by Ruiz-Zepeda et al. with Burgers vectors: b= 1/2[bar 2110] and b= [1bar 210], +/-60° from [11bar 20]. The dislocations generated under such a biaxial stress field appear annihilating more efficiently with increasing thickness, leading to high-quality nitride epilayers on Si(110) for improved quantum efficiency of InGaN/GaN quantum wells.

Edge facet dynamics during the growth of heavily doped n-type silicon by the Czochralski-method

NASA Astrophysics Data System (ADS)

Stockmeier, L.; Kranert, C.; Raming, G.; Miller, A.; Reimann, C.; Rudolph, P.; Friedrich, J.

2018-06-01

During the growth of [0 0 1]-oriented, heavily n-type doped silicon crystals by the Czochralski (CZ) method dislocation formation occurs frequently which leads to a reduction of the crystal yield. In this publication the evolution of the solid-liquid interface and the formation of the {1 1 1} edge facets are analyzed on a microscopic scale as possible reason for dislocation formation in heavily n-type doped [0 0 1]-oriented CZ crystals. A correlation between the length of the {1 1 1} edge facets and the curvature of the interface is found. They ultimately promote supercooled areas and interrupted growth kinetics, which increase the probability for dislocation formation at the boundary between the {1 1 1} edge facets and the atomically rough interface.

Discrete dynamic modeling of cellular signaling networks.

PubMed

Albert, Réka; Wang, Rui-Sheng

2009-01-01

Understanding signal transduction in cellular systems is a central issue in systems biology. Numerous experiments from different laboratories generate an abundance of individual components and causal interactions mediating environmental and developmental signals. However, for many signal transduction systems there is insufficient information on the overall structure and the molecular mechanisms involved in the signaling network. Moreover, lack of kinetic and temporal information makes it difficult to construct quantitative models of signal transduction pathways. Discrete dynamic modeling, combined with network analysis, provides an effective way to integrate fragmentary knowledge of regulatory interactions into a predictive mathematical model which is able to describe the time evolution of the system without the requirement for kinetic parameters. This chapter introduces the fundamental concepts of discrete dynamic modeling, particularly focusing on Boolean dynamic models. We describe this method step-by-step in the context of cellular signaling networks. Several variants of Boolean dynamic models including threshold Boolean networks and piecewise linear systems are also covered, followed by two examples of successful application of discrete dynamic modeling in cell biology.

In situ atomic scale mechanical microscopy discovering the atomistic mechanisms of plasticity in nano-single crystals and grain rotation in polycrystalline metals.

PubMed

Han, Xiaodong; Wang, Lihua; Yue, Yonghai; Zhang, Ze

2015-04-01

In this review, we briefly introduce our in situ atomic-scale mechanical experimental technique (ASMET) for transmission electron microscopy (TEM), which can observe the atomic-scale deformation dynamics of materials. This in situ mechanical testing technique allows the deformation of TEM samples through a simultaneous double-tilt function, making atomic-scale mechanical microscopy feasible. This methodology is generally applicable to thin films, nanowires (NWs), tubes and regular TEM samples to allow investigation of the dynamics of mechanically stressed samples at the atomic scale. We show several examples of this technique applied to Pt and Cu single/polycrystalline specimens. The in situ atomic-scale observation revealed that when the feature size of these materials approaches the nano-scale, they often exhibit "unusual" deformation behaviours compared to their bulk counterparts. For example, in Cu single-crystalline NWs, the elastic-plastic transition is size-dependent. An ultra-large elastic strain of 7.2%, which approaches the theoretical elasticity limit, can be achieved as the diameter of the NWs decreases to ∼6 nm. The crossover plasticity transition from full dislocations to partial dislocations and twins was also discovered as the diameter of the single-crystalline Cu NWs decreased. For Pt nanocrystals (NC), the long-standing uncertainties of atomic-scale plastic deformation mechanisms in NC materials (grain size G less than 15 nm) were clarified. For larger grains with G<∼10 nm, we frequently observed movements and interactions of cross-grain full dislocations. For G between 6 and 10 nm, stacking faults resulting from partial dislocations become more frequent. For G<∼6 nm, the plasticity mechanism transforms from a mode of cross-grain dislocation to a collective grain rotation mechanism. This grain rotation process is mediated by grain boundary (GB) dislocations with the assistance of GB diffusion and shuffling. These in situ atomic-scale images provide a direct demonstration that grain rotation, through the evolution of the misorientation angle between neighbouring grains, can be quantitatively assessed by the dislocation content within the grain boundaries. In combination with the revolutionary Cs-corrected sub-angstrom imaging technologies developed by Urban et al., the opportunities for experimental mechanics at the atomic scale are emerging. Copyright © 2014 The Authors. Published by Elsevier B.V. All rights reserved.

Mechanical properties and crack growth behavior of polycrystalline copper using molecular dynamics simulation

NASA Astrophysics Data System (ADS)

Qiu, Ren-Zheng; Li, Chi-Chen; Fang, Te-Hua

2017-08-01

This study investigated the mechanical properties and crack propagation behavior of polycrystalline copper using a molecular dynamics simulation. The effects of temperature, grain size, and crack length were evaluated in terms of atomic trajectories, slip vectors, common neighbor analysis, the material’s stress-strain diagram and Young’s modulus. The simulation results show that the grain boundary of the material is more easily damaged at high temperatures and that grain boundaries will combine at the crack tip. From the stress-strain diagram, it was observed that the maximum stress increased as the temperature decreased. In contrast, the maximum stress was reduced by increasing the temperature. With regard to the effect of the grain size, when the grain size was too small, the structure of the sample deformed due to the effect of atomic interactions, which caused the grain boundary structure to be disordered in general. However, when the grain size was larger, dislocations appeared and began to move from the tip of the crack, which led to a new dislocation phenomenon. With regards to the effect of the crack length, the tip of the crack did not affect the sample’s material when the crack length was less than 5 nm. However, when the crack length was above 7.5 nm, the grain boundary was damaged, and twinning structures and dislocations appeared on both sides of the crack tip. This is because the tip of the crack was blunt at first before sharpening due to the dislocation effect.

Graphics processing unit accelerated phase field dislocation dynamics: Application to bi-metallic interfaces

DOE PAGES

Eghtesad, Adnan; Germaschewski, Kai; Beyerlein, Irene J.; ...

2017-10-14

We present the first high-performance computing implementation of the meso-scale phase field dislocation dynamics (PFDD) model on a graphics processing unit (GPU)-based platform. The implementation takes advantage of the portable OpenACC standard directive pragmas along with Nvidia's compute unified device architecture (CUDA) fast Fourier transform (FFT) library called CUFFT to execute the FFT computations within the PFDD formulation on the same GPU platform. The overall implementation is termed ACCPFDD-CUFFT. The package is entirely performance portable due to the use of OPENACC-CUDA inter-operability, in which calls to CUDA functions are replaced with the OPENACC data regions for a host central processingmore » unit (CPU) and device (GPU). A comprehensive benchmark study has been conducted, which compares a number of FFT routines, the Numerical Recipes FFT (FOURN), Fastest Fourier Transform in the West (FFTW), and the CUFFT. The last one exploits the advantages of the GPU hardware for FFT calculations. The novel ACCPFDD-CUFFT implementation is verified using the analytical solutions for the stress field around an infinite edge dislocation and subsequently applied to simulate the interaction and motion of dislocations through a bi-phase copper-nickel (Cu–Ni) interface. It is demonstrated that the ACCPFDD-CUFFT implementation on a single TESLA K80 GPU offers a 27.6X speedup relative to the serial version and a 5X speedup relative to the 22-multicore Intel Xeon CPU E5-2699 v4 @ 2.20 GHz version of the code.« less

A molecular dynamics investigation into the mechanisms of subsurface damage and material removal of monocrystalline copper subjected to nanoscale high speed grinding

NASA Astrophysics Data System (ADS)

Li, Jia; Fang, Qihong; Liu, Youwen; Zhang, Liangchi

2014-06-01

This paper investigates the mechanisms of subsurface damage and material removal of monocrystalline copper when it is under a nanoscale high speed grinding of a diamond tip. The analysis was carried out with the aid of three-dimensional molecular dynamics simulations. The key factors that would influence the deformation of the material were carefully explored by analyzing the chip, dislocation movement, and workpiece deformation, which include grinding speed, depth of cut, grid tip radius, crystal orientation and machining angle of copper. An analytical model was also established to predict the emission of partial dislocations during the nanoscale high speed grinding. The investigation showed that a higher grinding velocity, a larger tip radius or a larger depth of cut would result in a larger chipping volume and a greater temperature rise in the copper workpiece. A lower grinding velocity would produce more intrinsic stacking faults. It was also found that the transition of deformation mechanisms depends on the competition between the dislocations and deformation twinning. There is a critical machining angle, at which a higher velocity, a smaller tip radius, or a smaller depth of cut will reduce the subsurface damage and improve the smoothness of a ground surface. The established analytical model showed that the Shockley dislocation emission is most likely to occur with the crystal orientations of (0 0 1)[1 0 0] at 45° angle.

Dislocation-accommodated grain boundary sliding as the major deformation mechanism of olivine in the Earth’s upper mantle

PubMed Central

Ohuchi, Tomohiro; Kawazoe, Takaaki; Higo, Yuji; Funakoshi, Ken-ichi; Suzuki, Akio; Kikegawa, Takumi; Irifune, Tetsuo

2015-01-01

Understanding the deformation mechanisms of olivine is important for addressing the dynamic processes in Earth’s upper mantle. It has been thought that dislocation creep is the dominant mechanism because of extrapolated laboratory data on the plasticity of olivine at pressures below 0.5 GPa. However, we found that dislocation-accommodated grain boundary sliding (DisGBS), rather than dislocation creep, dominates the deformation of olivine under middle and deep upper mantle conditions. We used a deformation-DIA apparatus combined with synchrotron in situ x-ray observations to study the plasticity of olivine aggregates at pressures up to 6.7 GPa (that is, ~200-km depth) and at temperatures between 1273 and 1473 K, which is equivalent to the conditions in the middle region of the upper mantle. The creep strength of olivine deforming by DisGBS is apparently less sensitive to pressure because of the competing pressure-hardening effect of the activation volume and pressure-softening effect of water fugacity. The estimated viscosity of olivine controlled by DisGBS is independent of depth and ranges from 1019.6 to 1020.7 Pa·s throughout the asthenospheric upper mantle with a representative water content (50 to 1000 parts per million H/Si), which is consistent with geophysical viscosity profiles. Because DisGBS is a grain size–sensitive creep mechanism, the evolution of the grain size of olivine is an important process controlling the dynamics of the upper mantle. PMID:26601281

Deformation localization and dislocation channel dynamics in neutron-irradiated austenitic stainless steels

DOE PAGES

Gussev, Maxim N.; Field, Kevin G.; Busby, Jeremy T.

2015-02-24

We investigated dynamics of deformation localization and dislocation channel formation in situ in a neutron irradiated AISI 304 austenitic stainless steel and a model 304-based austenitic alloy by combining several analytical techniques including optic microscopy and laser confocal microscopy, scanning electron microscopy, electron backscatter diffraction and transmission electron microscopy. Channel formation was observed at 70% of the formal tensile yield stress for both alloys. It was shown that triple junction points do not always serve as a source of dislocation channels; at stress levels below the yield stress, channels often formed near the middle of the grain boundary. For amore » single grain, the role of elastic stiffness value (Young modulus) in the channel formation was analyzed; it was shown that in the irradiated 304 steels the initial channels appeared in soft grains with a high Schmid factor located near stiff grains with high elastic stiffness. Moreover, the spatial organization of channels in a single grain was analyzed; it was shown that secondary channels operating in the same slip plane as primary channels often appeared at the middle or at one third of the way between primary channels. The twinning nature of dislocation channels was analyzed for grains of different orientation using TEM. Finally, it was shown that in the AISI 304 steel, channels were twin-free in grains oriented close to [001] and [101] of standard unit triangle; [111]-grains and grains oriented close to Schmid factor maximum contained deformation twins.« less

Graphics processing unit accelerated phase field dislocation dynamics: Application to bi-metallic interfaces

DOE Office of Scientific and Technical Information (OSTI.GOV)

Eghtesad, Adnan; Germaschewski, Kai; Beyerlein, Irene J.

We present the first high-performance computing implementation of the meso-scale phase field dislocation dynamics (PFDD) model on a graphics processing unit (GPU)-based platform. The implementation takes advantage of the portable OpenACC standard directive pragmas along with Nvidia's compute unified device architecture (CUDA) fast Fourier transform (FFT) library called CUFFT to execute the FFT computations within the PFDD formulation on the same GPU platform. The overall implementation is termed ACCPFDD-CUFFT. The package is entirely performance portable due to the use of OPENACC-CUDA inter-operability, in which calls to CUDA functions are replaced with the OPENACC data regions for a host central processingmore » unit (CPU) and device (GPU). A comprehensive benchmark study has been conducted, which compares a number of FFT routines, the Numerical Recipes FFT (FOURN), Fastest Fourier Transform in the West (FFTW), and the CUFFT. The last one exploits the advantages of the GPU hardware for FFT calculations. The novel ACCPFDD-CUFFT implementation is verified using the analytical solutions for the stress field around an infinite edge dislocation and subsequently applied to simulate the interaction and motion of dislocations through a bi-phase copper-nickel (Cu–Ni) interface. It is demonstrated that the ACCPFDD-CUFFT implementation on a single TESLA K80 GPU offers a 27.6X speedup relative to the serial version and a 5X speedup relative to the 22-multicore Intel Xeon CPU E5-2699 v4 @ 2.20 GHz version of the code.« less

Dislocation-accommodated grain boundary sliding as the major deformation mechanism of olivine in the Earth's upper mantle.

PubMed

Ohuchi, Tomohiro; Kawazoe, Takaaki; Higo, Yuji; Funakoshi, Ken-Ichi; Suzuki, Akio; Kikegawa, Takumi; Irifune, Tetsuo

2015-10-01

Understanding the deformation mechanisms of olivine is important for addressing the dynamic processes in Earth's upper mantle. It has been thought that dislocation creep is the dominant mechanism because of extrapolated laboratory data on the plasticity of olivine at pressures below 0.5 GPa. However, we found that dislocation-accommodated grain boundary sliding (DisGBS), rather than dislocation creep, dominates the deformation of olivine under middle and deep upper mantle conditions. We used a deformation-DIA apparatus combined with synchrotron in situ x-ray observations to study the plasticity of olivine aggregates at pressures up to 6.7 GPa (that is, ~200-km depth) and at temperatures between 1273 and 1473 K, which is equivalent to the conditions in the middle region of the upper mantle. The creep strength of olivine deforming by DisGBS is apparently less sensitive to pressure because of the competing pressure-hardening effect of the activation volume and pressure-softening effect of water fugacity. The estimated viscosity of olivine controlled by DisGBS is independent of depth and ranges from 10(19.6) to 10(20.7) Pa·s throughout the asthenospheric upper mantle with a representative water content (50 to 1000 parts per million H/Si), which is consistent with geophysical viscosity profiles. Because DisGBS is a grain size-sensitive creep mechanism, the evolution of the grain size of olivine is an important process controlling the dynamics of the upper mantle.

Analyzing neuronal networks using discrete-time dynamics

NASA Astrophysics Data System (ADS)

Ahn, Sungwoo; Smith, Brian H.; Borisyuk, Alla; Terman, David

2010-05-01

We develop mathematical techniques for analyzing detailed Hodgkin-Huxley like models for excitatory-inhibitory neuronal networks. Our strategy for studying a given network is to first reduce it to a discrete-time dynamical system. The discrete model is considerably easier to analyze, both mathematically and computationally, and parameters in the discrete model correspond directly to parameters in the original system of differential equations. While these networks arise in many important applications, a primary focus of this paper is to better understand mechanisms that underlie temporally dynamic responses in early processing of olfactory sensory information. The models presented here exhibit several properties that have been described for olfactory codes in an insect’s Antennal Lobe. These include transient patterns of synchronization and decorrelation of sensory inputs. By reducing the model to a discrete system, we are able to systematically study how properties of the dynamics, including the complex structure of the transients and attractors, depend on factors related to connectivity and the intrinsic and synaptic properties of cells within the network.

Discretization chaos - Feedback control and transition to chaos

NASA Technical Reports Server (NTRS)

Grantham, Walter J.; Athalye, Amit M.

1990-01-01

Problems in the design of feedback controllers for chaotic dynamical systems are considered theoretically, focusing on two cases where chaos arises only when a nonchaotic continuous-time system is discretized into a simpler discrete-time systems (exponential discretization and pseudo-Euler integration applied to Lotka-Volterra competition and prey-predator systems). Numerical simulation results are presented in extensive graphs and discussed in detail. It is concluded that care must be taken in applying standard dynamical-systems methods to control systems that may be discontinuous or nondifferentiable.

Quantization of systems with temporally varying discretization. II. Local evolution moves

NASA Astrophysics Data System (ADS)

Höhn, Philipp A.

2014-10-01

Several quantum gravity approaches and field theory on an evolving lattice involve a discretization changing dynamics generated by evolution moves. Local evolution moves in variational discrete systems (1) are a generalization of the Pachner evolution moves of simplicial gravity models, (2) update only a small subset of the dynamical data, (3) change the number of kinematical and physical degrees of freedom, and (4) generate a dynamical (or canonical) coarse graining or refining of the underlying discretization. To systematically explore such local moves and their implications in the quantum theory, this article suitably expands the quantum formalism for global evolution moves, constructed in Paper I [P. A. Höhn, "Quantization of systems with temporally varying discretization. I. Evolving Hilbert spaces," J. Math. Phys. 55, 083508 (2014); e-print arXiv:1401.6062 [gr-qc

Adaptive feedback synchronisation of complex dynamical network with discrete-time communications and delayed nodes

NASA Astrophysics Data System (ADS)

Wang, Tong; Ding, Yongsheng; Zhang, Lei; Hao, Kuangrong

2016-08-01

This paper considered the synchronisation of continuous complex dynamical networks with discrete-time communications and delayed nodes. The nodes in the dynamical networks act in the continuous manner, while the communications between nodes are discrete-time; that is, they communicate with others only at discrete time instants. The communication intervals in communication period can be uncertain and variable. By using a piecewise Lyapunov-Krasovskii function to govern the characteristics of the discrete communication instants, we investigate the adaptive feedback synchronisation and a criterion is derived to guarantee the existence of the desired controllers. The globally exponential synchronisation can be achieved by the controllers under the updating laws. Finally, two numerical examples including globally coupled network and nearest-neighbour coupled networks are presented to demonstrate the validity and effectiveness of the proposed control scheme.

Prediction of Precipitation Strengthening in the Commercial Mg Alloy AZ91 Using Dislocation Dynamics

DOE PAGES

Aagesen, L. K.; Miao, J.; Allison, J. E.; ...

2018-03-05

In this paper, dislocation dynamics simulations were used to predict the strengthening of a commercial magnesium alloy, AZ91, due to β-Mg 17Al 12 formed in the continuous precipitation mode. The precipitate distributions used in simulations were determined based on experimental characterization of the sizes, shapes, and number densities of the precipitates for 10-hour aging and 50-hour aging. For dislocations gliding on the basal plane, which is expected to be the dominant contributor to plastic deformation at room temperature, the critical resolved shear stress to bypass the precipitate distribution was 3.5 MPa for the 10-hour aged sample and 16.0 MPa formore » the 50-hour aged sample. The simulation results were compared to an analytical model of strengthening in this alloy, and the analytical model was found to predict critical resolved shear stresses that were approximately 30 pct lower. A model for the total yield strength was developed and compared with experiment for the 50-hour aged sample. Finally, the predicted yield strength, which included the precipitate strengthening contribution from the DD simulations, was 132.0 MPa, in good agreement with the measured yield strength of 141 MPa.« less

Length-scale dependent mechanical properties of Al-Cu eutectic alloy: Molecular dynamics based model and its experimental verification

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tiwary, C. S., E-mail: cst.iisc@gmail.com; Chattopadhyay, K.; Chakraborty, S.

2014-05-28

This paper attempts to gain an understanding of the effect of lamellar length scale on the mechanical properties of two-phase metal-intermetallic eutectic structure. We first develop a molecular dynamics model for the in-situ grown eutectic interface followed by a model of deformation of Al-Al{sub 2}Cu lamellar eutectic. Leveraging the insights obtained from the simulation on the behaviour of dislocations at different length scales of the eutectic, we present and explain the experimental results on Al-Al{sub 2}Cu eutectic with various different lamellar spacing. The physics behind the mechanism is further quantified with help of atomic level energy model for different lengthmore » scale as well as different strain. An atomic level energy partitioning of the lamellae and the interface regions reveals that the energy of the lamellae core are accumulated more due to dislocations irrespective of the length-scale. Whereas the energy of the interface is accumulated more due to dislocations when the length-scale is smaller, but the trend is reversed when the length-scale is large beyond a critical size of about 80 nm.« less

Prediction of Precipitation Strengthening in the Commercial Mg Alloy AZ91 Using Dislocation Dynamics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Aagesen, L. K.; Miao, J.; Allison, J. E.

In this paper, dislocation dynamics simulations were used to predict the strengthening of a commercial magnesium alloy, AZ91, due to β-Mg 17Al 12 formed in the continuous precipitation mode. The precipitate distributions used in simulations were determined based on experimental characterization of the sizes, shapes, and number densities of the precipitates for 10-hour aging and 50-hour aging. For dislocations gliding on the basal plane, which is expected to be the dominant contributor to plastic deformation at room temperature, the critical resolved shear stress to bypass the precipitate distribution was 3.5 MPa for the 10-hour aged sample and 16.0 MPa formore » the 50-hour aged sample. The simulation results were compared to an analytical model of strengthening in this alloy, and the analytical model was found to predict critical resolved shear stresses that were approximately 30 pct lower. A model for the total yield strength was developed and compared with experiment for the 50-hour aged sample. Finally, the predicted yield strength, which included the precipitate strengthening contribution from the DD simulations, was 132.0 MPa, in good agreement with the measured yield strength of 141 MPa.« less

Prediction of Precipitation Strengthening in the Commercial Mg Alloy AZ91 Using Dislocation Dynamics

NASA Astrophysics Data System (ADS)

Aagesen, L. K.; Miao, J.; Allison, J. E.; Aubry, S.; Arsenlis, A.

2018-03-01

Dislocation dynamics simulations were used to predict the strengthening of a commercial magnesium alloy, AZ91, due to β-Mg17Al12 formed in the continuous precipitation mode. The precipitate distributions used in simulations were determined based on experimental characterization of the sizes, shapes, and number densities of the precipitates for 10-hour aging and 50-hour aging. For dislocations gliding on the basal plane, which is expected to be the dominant contributor to plastic deformation at room temperature, the critical resolved shear stress to bypass the precipitate distribution was 3.5 MPa for the 10-hour aged sample and 16.0 MPa for the 50-hour aged sample. The simulation results were compared to an analytical model of strengthening in this alloy, and the analytical model was found to predict critical resolved shear stresses that were approximately 30 pct lower. A model for the total yield strength was developed and compared with experiment for the 50-hour aged sample. The predicted yield strength, which included the precipitate strengthening contribution from the DD simulations, was 132.0 MPa, in good agreement with the measured yield strength of 141 MPa.

A two-stage constitutive model of X12CrMoWVNbN10-1-1 steel during elevated temperature

NASA Astrophysics Data System (ADS)

Zhu, Luobei; He, Jianli; Zhang, Ying

2018-02-01

In order to clarify the competition between work hardening (WH) caused by dislocation movements and the dynamic softening result from dynamic recovery (DRV) and dynamic recrystallization (DRX), a new two-stage flow stress model of X12CrMoWVNbN10-1-1 (X12) ferrite heat-resistant steel was established to describe the whole hot deformation behavior. And the parameters were determined by the experimental data operated on a Gleeble-3800 thermo- mechanical simulation. In this constitutive model, a single internal variable dislocation density evolution model is used to describe the influence of WH and DRV to flow stress. The DRX kinetic dynamic model can express accurately the contribution of DRX to the decline of flow stress, which was established on the Avrami equation. Furthermore, The established new model was compared with Fields-Bachofen (F-B) model and experimental data. The results indicate the new two-stage flow stress model can more accurately represent the hot deformation behavior of X12 ferrite heat-resistant steel, and the average error is only 0.0995.

Computational study of dislocation based mechanisms in FCC materials

NASA Astrophysics Data System (ADS)

Yellakara, Ranga Nikhil

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

Analysis of the Temperature and Strain-Rate Dependences of Strain Hardening

NASA Astrophysics Data System (ADS)

Kreyca, Johannes; Kozeschnik, Ernst

2018-01-01

A classical constitutive modeling-based Ansatz for the impact of thermal activation on the stress-strain response of metallic materials is compared with the state parameter-based Kocks-Mecking model. The predicted functional dependencies suggest that, in the first approach, only the dislocation storage mechanism is a thermally activated process, whereas, in the second approach, only the mechanism of dynamic recovery is. In contradiction to each of these individual approaches, our analysis and comparison with experimental evidence shows that thermal activation contributes both to dislocation generation and annihilation.

Scale effects in crystal plasticity

NASA Astrophysics Data System (ADS)

Padubidri Janardhanachar, Guruprasad

The goal of this research work is to further the understanding of crystal plasticity, particularly at reduced structural and material length scales. Fundamental understanding of plasticity is central to various challenges facing design and manufacturing of materials for structural and electronic device applications. The development of microstructurally tailored advanced metallic materials with enhanced mechanical properties that can withstand extremes in stress, strain, and temperature, will aid in increasing the efficiency of power generating systems by allowing them to work at higher temperatures and pressures. High specific strength materials can lead to low fuel consumption in transport vehicles. Experiments have shown that enhanced mechanical properties can be obtained in materials by constraining their size, microstructure (e.g. grain size), or both for various applications. For the successful design of these materials, it is necessary to have a thorough understanding of the influence of different length scales and evolving microstructure on the overall behavior. In this study, distinction is made between the effect of structural and material length scale on the mechanical behavior of materials. A length scale associated with an underlying physical mechanism influencing the mechanical behavior can overlap with either structural length scales or material length scales. If it overlaps with structural length scales, then the material is said to be dimensionally constrained. On the other hand, if it overlaps with material length scales, for example grain size, then the material is said to be microstructurally constrained. The objectives of this research work are: (1) to investigate scale and size effects due to dimensional constraints; (2) to investigate size effects due to microstructural constraints; and (3) to develop a size dependent hardening model through coarse graining of dislocation dynamics. A discrete dislocation dynamics (DDD) framework where the scale of analysis is intermediate between a fully discretized (e.g. atomistic) and fully continuum is used for this study. This mesoscale tool allows to address all the stated objectives of this study within a single framework. Within this framework, the effect of structural and the material length scales are naturally accounted for in the simulations and need not be specified in an ad hoc manner, as in some continuum models. It holds the promise of connecting the evolution of the defect microstructure to the effective response of the crystal. Further, it provides useful information to develop physically motivated continuum models to model size effects in materials. The contributions of this study are: (a) provides a new interpretation of mechanical size effect due to only dimensional constraint using DDD; (b) a development of an experimentally validated DDD simulation methodology to model Cu micropillars; (c) a coarse graining technique using DDD to develop a phenomenological model to capture size effect on strain hardening; and (d) a development of a DDD framework for polycrystals to investigate grain size effect on yield strength and strain hardening.

Atomistic simulation study of influence of Al2O3-Al interface on dislocation interaction and prismatic loop formation during nano-indentation on Al2O3-coated aluminum.

PubMed

Mishra, Srishti; Meraj, Md; Pal, Snehanshu

2018-06-19

A large-scale molecular dynamics (MD) simulation of nano-indentation was carried out to provide insight into the influence of the Al-Al 2 O 3 interface on dislocation evolution and deformation behavior of Al substrate coated with Al 2 O 3 thin film. Adaptive common neighbor analysis (a-CNA), centro-symmetry parameter (CSP) estimation, and dislocation extraction algorithm (DXA) were implemented to represent structural evolution during nano-indentation deformation. The absence of elastic regime was observed in the P-h curve for this simulated nano-indentation test of Al 2 O 3 thin film coated Al specimen. The displacement of oxygen atoms from Al 2 O 3 to Al partly through the interface greatly influences the plastic deformation behavior of the specimen during nano-indentation. Prismatic dislocation loops, which are formed due to pinning of Shockley partials (1/6 < 112>) by Stair-rod (1/6 < 110>) and Hirth dislocation (1/3 < 001>), were observed in all cases studied in this work. Pile-up of atoms was also observed and the extent of the pile-up was found to vary with the test temperature. A distorted stacking fault tetrahedron (SFT) is formed when a nano-indentation test is carried out at 100 K. The presence of a prismatic dislocation loop, SFT and dislocation forest caused strain hardening and, consequently, there is an increase in hardness as indentation depth increases. Graphical abstract Figure illustrates nano-indentation model set up along with load vs. depth curve and distorted stacking fault tetrahedron.

Mean stress and the exhaustion of fatigue-damage resistance

NASA Technical Reports Server (NTRS)

Berkovits, Avraham

1989-01-01

Mean-stress effects on fatigue life are critical in isothermal and thermomechanically loaded materials and composites. Unfortunately, existing mean-stress life-prediction methods do not incorporate physical fatigue damage mechanisms. An objective is to examine the relation between mean-stress induced damage (as measured by acoustic emission) and existing life-prediction methods. Acoustic emission instrumentation has indicated that, as with static yielding, fatigue damage results from dislocation buildup and motion until dislocation saturation is reached, after which void formation and coalescence predominate. Correlation of damage processes with similar mechanisms under monotonic loading led to a reinterpretation of Goodman diagrams for 40 alloys and a modification of Morrow's formulation for life prediction under mean stresses. Further testing, using acoustic emission to monitor dislocation dynamics, can generate data for developing a more general model for fatigue under mean stress.

Nonintegrable semidiscrete Hirota equation: gauge-equivalent structures and dynamical properties.

PubMed

Ma, Li-Yuan; Zhu, Zuo-Nong

2014-09-01

In this paper, we investigate nonintegrable semidiscrete Hirota equations, including the nonintegrable semidiscrete Hirota(-) equation and the nonintegrable semidiscrete Hirota(+) equation. We focus on the topics on gauge-equivalent structures and dynamical behaviors for the two nonintegrable semidiscrete equations. By using the concept of the prescribed discrete curvature, we show that, under the discrete gauge transformations, the nonintegrable semidiscrete Hirota(-) equation and the nonintegrable semidiscrete Hirota(+) equation are, respectively, gauge equivalent to the nonintegrable generalized semidiscrete modified Heisenberg ferromagnet equation and the nonintegrable generalized semidiscrete Heisenberg ferromagnet equation. We prove that the two discrete gauge transformations are reversible. We study the dynamical properties for the two nonintegrable semidiscrete Hirota equations. The exact spatial period solutions of the two nonintegrable semidiscrete Hirota equations are obtained through the constructions of period orbits of the stationary discrete Hirota equations. We discuss the topic regarding whether the spatial period property of the solution to the nonintegrable semidiscrete Hirota equation is preserved to that of the corresponding gauge-equivalent nonintegrable semidiscrete equations under the action of discrete gauge transformation. By using the gauge equivalent, we obtain the exact solutions to the nonintegrable generalized semidiscrete modified Heisenberg ferromagnet equation and the nonintegrable generalized semidiscrete Heisenberg ferromagnet equation. We also give the numerical simulations for the stationary discrete Hirota equations. We find that their dynamics are much richer than the ones of stationary discrete nonlinear Schrödinger equations.

Dynamic strain aging and plastic instabilities

NASA Astrophysics Data System (ADS)

Mesarovic, Sinisa Dj.

1995-05-01

A constitutive model proposed by McCormick [(1988) Theory of flow localization due to dynamic strain ageing. Acta. Metall.36, 3061-3067] based on dislocation-solute interaction and describing dynamic strain aging behavior, is analyzed for the simple loading case of uniaxial tension. The model is rate dependent and includes a time-varying state variable, representing the local concentration of the impurity atoms at dislocations. Stability of the system and its post-instability behavior are considered. The methods used include analytical and numerical stability and bifurcation analysis with a numerical continuation technique. Yield point behavior and serrated yielding are found to result for well defined intervals of temperature and strain rate. Serrated yielding emerges as a branch of periodic solutions of the relaxation oscillation type, similar to frictional stick-slip. The distinction between the temporal and spatial (loss of homogeneity of strain) instability is emphasized. It is found that a critical machine stiffness exists above which a purely temporal instability cannot occur. The results are compared to the available experimental data.

Stress-dislocation interaction mechanism in low-temperature thermo-compression sintering of Ag NPs

NASA Astrophysics Data System (ADS)

Wang, Fuliang; Tang, Zikai; He, Hu

2018-04-01

The sintering of metal nanoparticles (NPs) has been widely studied in the field of nanotechnology, and low-temperature sintering has become the industry standard. In this study, a molecular dynamics (MD) model was established to study the sintering behaviour of silver NPs during low-temperature thermo-compression. Primarily, we studied the sintering process, in which the ratio of neck radius to particle radius (x/r) changes. Under a uniaxial pressure, the maximum ratio in the temperature range 420-425 K was 1. According to the change of x/r, the process can be broken down into three stages: the neck-formation stage, neck-growth stage, and neck-stability stage. In addition, the relationship between potential energy, internal stress, and dislocation density during sintering is discussed. The results showed that cycling internal stress played an important role in sintering. Under the uniaxial pressure, the stress-dislocation interaction was found to be the major mechanism for thermo-compression sintering because the plastic deformation product dislocation intensified the diffusion of atoms. Also, the displacement vector, the mean square displacement, and the changing crystal structure during sintering were studied.

Characterization and modeling of mechanical behavior of single crystal titanium deformed by split-Hopkinson pressure bar

DOE PAGES

Morrow, B. M.; Lebensohn, R. A.; Trujillo, C. P.; ...

2016-03-28

Single crystal titanium samples were dynamically loaded using split-Hopkinson pressure bar (SHPB) and the resulting microstructures were examined. Characterization of the twins and dislocations present in the microstructure was conducted to understand the pathway for observed mechanical behavior. Electron backscatter diffraction (EBSD) was used to measure textures and quantify twinning. Microstructures were profusely twinned after loading, and twin variants and corresponding textures were different as a function of initial orientation. Focused ion beam (FIB) foils were created to analyze dislocation content using transmission electron microscopy (TEM). Large amounts of dislocations were present, indicating that plasticity was achieved through slip andmore » twinning together. Viscoplastic self-consistent (VPSC) modeling was used to confirm the complex order of operations during deformation. The activation of different mechanisms was highly dependent upon crystal orientation. For [0001] and View the MathML source[101¯1]-oriented crystals, compressive twinning was observed, followed by secondary tensile twinning. Furthermore, dislocations though prevalent in the microstructure, contributed to final texture far less than twinning.« less

Hot Spots from Dislocation Pile-up Avalanches

NASA Astrophysics Data System (ADS)

Armstrong, Ronald; Grise, William

2005-07-01

The model of hot spots developed at dislocation pile-up avalanches has been employed to explain both: greater drop- weight heights being required to initiate chemical decomposition of smaller crystals [1]; and, the susceptibility to shear banding of energetic and reference inert materials, for example, adiabatic shear banding in steel [2]. The evidence for RDX (cyclotrimethylenetrinitramine) is that few dislocations are needed in the pile-ups thus providing justification for assessing dynamic pile-up release on a numerical basis for few dislocation numbers [3]. For release from a viscous obstacle, previous and new computations lead to a local temperature plateau occurring at the origin of pile-up release [4], in line with the physical concept of a hot spot. [1] R.W. Armstrong, C.S. Coffey, V.F. DeVost and W.L. Elban, J. Appl. Phys. 68 (1990) 979. [2] R.W. Armstrong and F.J. Zerilli, Mech. Mater. 17 (1994) 319. [3] R.W. Armstrong, Proc. Eighth Intern. Seminar: New Trends in Research of Energetic Materials, April 19- 21, 2005, Pardubice, CZ. [4] W.R. Grise, NRC/AFOSR Summer Faculty Fellowship Program, AFRL/MNME, Eglin Air Force Base, FL, 2003.

Preferential nucleation, guiding, and blocking of self-propelled droplets by dislocations

NASA Astrophysics Data System (ADS)

Kanjanachuchai, Songphol; Wongpinij, Thipusa; Kijamnajsuk, Suphakan; Himwas, Chalermchai; Panyakeow, Somsak; Photongkam, Pat

2018-04-01

Lattice-mismatched layers of GaAs/InGaAs are grown on GaAs(001) using molecular beam epitaxy and subsequently heated in vacuum while the surface is imaged in situ using low-energy electron microscopy, in order to study (i) the nucleation of group-III droplets formed as a result of noncongruent sublimation and (ii) the dynamics of these self-propelled droplets as they navigate the surface. It is found that the interfacial misfit dislocation network not only influences the nucleation sites of droplets, but also exerts unusual steering power over their subsequent motion. Atypical droplet flow patterns including 90° and 180° turns are found. The directions of these dislocations-guided droplets are qualitatively explained in terms of in-plane and out-of-plane stress fields associated with the buried dislocations and the driving forces due to chemical potential and stress gradients typical of Marangoni flow. The findings would benefit processes and devices that employ droplets as catalysts or active structures such as droplet epitaxy of quantum nanostructures, vapor-liquid-solid growth of nanowires, or the fabrication of self-integrated circuits.

Attractors for discrete periodic dynamical systems

Treesearch

John E. Franke; James F. Selgrade

2003-01-01

A mathematical framework is introduced to study attractors of discrete, nonautonomous dynamical systems which depend periodically on time. A structure theorem for such attractors is established which says that the attractor of a time-periodic dynamical system is the unin of attractors of appropriate autonomous maps. If the nonautonomous system is a perturbation of an...

High attenuation in MgSiO3 post-perovskite due to [100] dislocation glide under D'' conditions: an atomic scale study

NASA Astrophysics Data System (ADS)

Cordier, P.; Goryaeva, A.; Carrez, P.

2016-12-01

Dislocation motion in crystalline materials represents one of the most efficient mechanisms to produce plastic shear, the key mechanism for CPO development. Previous atomistic simulations show that MgSiO3 ppv is characterized by remarkably low lattice friction opposed to the glide of straight [100] screw dislocations in (010), while glide in (001) requires one order of magnitude larger stress values [1]. At finite temperature, dislocation glide occurs through nucleation and propagation of kink-pairs, i.e. dislocation does not move as a straight line, but partly bows out over the Peierls potential. We propose a theoretical study of a kink-pair formation mechanism for [100] screw dislocations in MgSiO3 ppv employing the line tension (LT) model [2] in conjunction with ab-initio atomic-scale modeling. The dislocation line tension, which plays a key role in dislocation dynamics, is computed at atomic scale as the energy increase resulting from individual atomic displacements due to the nucleation of a bow out. The estimated kink-pair formation enthalpy gives an access to evolution of critical resolved shear stress (CRSS) with temperature. Our results clearly demonstrate that at the lower mantle conditions, lattice friction in ppv vanishes for temperatures above ca. 600 K, i.e. ppv deforms in the athermal regime in contrast to the high-lattice friction bridgmanite [3]. Moreover, in the Earth's mantle, high-pressure Mg-ppv can be expected to be as ductile as MgO. Our simulations demonstrate that ppv contributes to a weak layer at the base of the mantle which is likely to promote alignment of (010) planes. In addition to that, we show that the high mobility of [100] dislocations results in a decrease of the apparent shear modulus (up to 15%) which contributes to a decrease of the shear wave velocity of about 7% and suggest that ppv induces energy dissipation and strong seismic attenuation in the D" layer. References[1] Goryaeva A, Carrez Ph & Cordier P (2015) Modeling defects and plasticity in MgSiO3 post-perovskite: Part 2 - screw and edge [100] dislocations. Phys. Chem. Miner. 45:793-803 [2] Seeger A (1984) in "Dislocations", CNRS, Paris, p. 141. [3] Kraych A, Carrez Ph & Cordier P (2016) On dislocation glide in MgSiO3 bridgmanite at high pressure and high-temperature. Earth Planet. Sci. Lett. submitted.

Discrete Dynamical Systems Meet the Classic Monkey-and-the-Bananas Problem.

ERIC Educational Resources Information Center

Gannon, Gerald E.; Martelli, Mario U.

2001-01-01

Presents a solution of the three-sailors-and-the-bananas problem and attempts a generalization. Introduces an interesting way of looking at the mathematics with an idea drawn from discrete dynamical systems. (KHR)

Stochastic modeling and simulation of reaction-diffusion system with Hill function dynamics.

PubMed

Chen, Minghan; Li, Fei; Wang, Shuo; Cao, Young

2017-03-14

Stochastic simulation of reaction-diffusion systems presents great challenges for spatiotemporal biological modeling and simulation. One widely used framework for stochastic simulation of reaction-diffusion systems is reaction diffusion master equation (RDME). Previous studies have discovered that for the RDME, when discretization size approaches zero, reaction time for bimolecular reactions in high dimensional domains tends to infinity. In this paper, we demonstrate that in the 1D domain, highly nonlinear reaction dynamics given by Hill function may also have dramatic change when discretization size is smaller than a critical value. Moreover, we discuss methods to avoid this problem: smoothing over space, fixed length smoothing over space and a hybrid method. Our analysis reveals that the switch-like Hill dynamics reduces to a linear function of discretization size when the discretization size is small enough. The three proposed methods could correctly (under certain precision) simulate Hill function dynamics in the microscopic RDME system.

Molecular dynamics studies of InGaN growth on nonpolar (11 2 \\xAF0 ) GaN surfaces

NASA Astrophysics Data System (ADS)

Chu, K.; Gruber, J.; Zhou, X. W.; Jones, R. E.; Lee, S. R.; Tucker, G. J.

2018-01-01

We have performed direct molecular dynamics (MD) simulations of heteroepitaxial vapor deposition of I nxG a1 -xN films on nonpolar (11 2 ¯0 ) wurtzite-GaN surfaces to investigate strain relaxation by misfit-dislocation formation. The simulated growth is conducted on an atypically large scale by sequentially injecting nearly a million individual vapor-phase atoms towards a fixed GaN substrate. We apply time-and-position-dependent boundary constraints to affect the appropriate environments for the vapor phase, the near-surface solid phase, and the bulklike regions of the growing layer. The simulations employ a newly optimized Stillinger-Weber In-Ga-N system interatomic potential wherein multiple binary and ternary structures are included in the underlying density-functional theory and experimental training sets to improve the treatment of the In-Ga-N related interactions. To examine the effect of growth conditions, we study a matrix of 63 different MD-growth simulations spanning seven I nxG a1 -xN -alloy compositions ranging from x =0.0 to x =0.8 and nine growth temperatures above half the simulated melt temperature. We found a composition dependent temperature range where all kinetically trapped defects were eliminated, leaving only quasiequilibrium misfit and threading dislocations present in the simulated films. Based on the MD results obtained in this temperature range, we observe the formation of interfacial misfit and threading dislocation arrays with morphologies strikingly close to those seen in experiments. In addition, we compare the MD-observed thickness-dependent onset of misfit-dislocation formation to continuum-elasticity-theory models of the critical thickness and find reasonably good agreement. Finally, we use the three-dimensional atomistic details uniquely available in the MD-growth histories to directly observe the nucleation of dislocations at surface pits in the evolving free surface.

3-D Spherical Convection Modeling Applied to Mercury: Dislocation Versus Diffusion Rheology

NASA Astrophysics Data System (ADS)

Robertson, S. D.; King, S. D.

2016-12-01

Mercury is the smallest among the terrestrial planets and, prior to NASA's MESSENGER mission was thought to be the least tectonically and volcanically active body. Gravity and moment of inertia from MESSENGER constrain Mercury to have a thin silicate mantle shell of approximately 400 km over a massive iron core. This mantle is thinner than previously thought and the smallest end-member in comparison with the other terrestrial planets. Although Mercury currently has a stagnant lid and the present day mantle is likely not convecting, a significant proportion of Mercury's surface features could have been derived from convection in the viscous mantle. Given Mercury's small size, the amount of volcanism and tectonic activity was a surprise. We investigate the effect of dislocation creep rheology in olivine on the dynamics of Mercury. At the pressures and temperatures of Mercury's mantle, laboratory creep studies indicate that olivine deforms by dislocation creep. Previous studies using diffusion creep rheology find that the thin mantle shell of Mercury quickly becomes diffusive and, this is difficult to reconcile with the surface observations. We use the three-dimensional spherical code, CitcomS, to compare numerical models with both dislocation and diffusion creep. We compare gravity, topography, and mantle temperature as a function of time from the models with constraints on the timing of volcanic and tectonic activity on Mercury. The results show that with the dislocation creep mechanism, there is potential for convective flow in the mantle over billions of years. In contrast, models with the diffusion creep mechanism start with a convecting mantle that transitions to global diffusive cooling within 500 Myrs. Diffusion creep rheology does not adequately produce a dynamic interior that is consistent with the historical volcanic and tectonic evolution of the planet. This research is the result of participation in GLADE, a nine-week summer REU program directed by Dave Stegman (SIO/UCSD).

Geodynamics in a Thin Shell

NASA Astrophysics Data System (ADS)

King, S. D.; Robertson, S.

2018-05-01

At the pressure and temperature regime of Mercury's silicate interior, olivine deforms by dislocation creep (power law rheology). This allows Mercury to maintain a dynamic interior much later in time than earlier estimates using Newtonian rheology.

A Two-Timescale Discretization Scheme for Collocation

NASA Technical Reports Server (NTRS)

Desai, Prasun; Conway, Bruce A.

2004-01-01

The development of a two-timescale discretization scheme for collocation is presented. This scheme allows a larger discretization to be utilized for smoothly varying state variables and a second finer discretization to be utilized for state variables having higher frequency dynamics. As such. the discretization scheme can be tailored to the dynamics of the particular state variables. In so doing. the size of the overall Nonlinear Programming (NLP) problem can be reduced significantly. Two two-timescale discretization architecture schemes are described. Comparison of results between the two-timescale method and conventional collocation show very good agreement. Differences of less than 0.5 percent are observed. Consequently. a significant reduction (by two-thirds) in the number of NLP parameters and iterations required for convergence can be achieved without sacrificing solution accuracy.

Peridynamics with LAMMPS : a user guide.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lehoucq, Richard B.; Silling, Stewart Andrew; Plimpton, Steven James

2008-01-01

Peridynamics is a nonlocal formulation of continuum mechanics. The discrete peridynamic model has the same computational structure as a molecular dynamic model. This document details the implementation of a discrete peridynamic model within the LAMMPS molecular dynamic code. This document provides a brief overview of the peridynamic model of a continuum, then discusses how the peridynamic model is discretized, and overviews the LAMMPS implementation. A nontrivial example problem is also included.

Dynamic Processes in Nanostructured Crystals Under Ion Irradiation

NASA Astrophysics Data System (ADS)

Uglov, V. V.; Kvasov, N. T.; Shimanski, V. I.; Safronov, I. V.; Komarov, N. D.

2018-02-01

The paper presents detailed investigations of dynamic processes occurring in nanostructured Si(Fe) material under the radiation exposure, namely: heating, thermoelastic stress generation, elastic disturbances of the surrounding medium similar to weak shock waves, and dislocation generation. The performance calculations are proposed for elastic properties of the nanostructured material with a glance to size effects in nanoparticles.

Dynamic modeling method for infrared smoke based on enhanced discrete phase model

NASA Astrophysics Data System (ADS)

Zhang, Zhendong; Yang, Chunling; Zhang, Yan; Zhu, Hongbo

2018-03-01

The dynamic modeling of infrared (IR) smoke plays an important role in IR scene simulation systems and its accuracy directly influences the system veracity. However, current IR smoke models cannot provide high veracity, because certain physical characteristics are frequently ignored in fluid simulation; simplifying the discrete phase as a continuous phase and ignoring the IR decoy missile-body spinning. To address this defect, this paper proposes a dynamic modeling method for IR smoke, based on an enhanced discrete phase model (DPM). A mathematical simulation model based on an enhanced DPM is built and a dynamic computing fluid mesh is generated. The dynamic model of IR smoke is then established using an extended equivalent-blackbody-molecule model. Experiments demonstrate that this model realizes a dynamic method for modeling IR smoke with higher veracity.

Incompressible inelasticity as an essential ingredient for the validity of the kinematic decomposition F =FeFi

NASA Astrophysics Data System (ADS)

Reina, Celia; Conti, Sergio

2017-10-01

The multiplicative decomposition of the total deformation F =FeFi between an elastic (Fe) and an inelastic component (Fi) is standard in the modeling of many irreversible processes such as plasticity, growth, thermoelasticity, viscoelasticty or phase transformations. The heuristic argument for such kinematic assumption is based on the chain rule for the compatible scenario (CurlFi = 0) where the individual deformation tensors are gradients of deformation mappings, i.e. F = D φ = D (φe ∘φi) = (Dφe) ∘φi (Dφi) =FeFi . Yet, the conditions for its validity in the general incompatible case (CurlFi ≠ 0) has so far remained uncertain. We show in this paper that detFi = 1 and CurlFi bounded are necessary and sufficient conditions for the validity of F =FeFi for a wide range of inelastic processes. In particular, in the context of crystal plasticity, we demonstrate via rigorous homogenization from discrete dislocations to the continuum level in two dimensions, that the volume preserving property of the mechanistics of dislocation glide, combined with a finite dislocation density, is sufficient to deliver F =FeFp at the continuum scale. We then generalize this result to general two-dimensional inelastic processes that may be described at a lower dimensional scale via a multiplicative decomposition while exhibiting a finite density of incompatibilities. The necessity of the conditions detFi = 1 and CurlFi bounded for such systems is demonstrated via suitable counterexamples.

GDSCalc: A Web-Based Application for Evaluating Discrete Graph Dynamical Systems

PubMed Central

Elmeligy Abdelhamid, Sherif H.; Kuhlman, Chris J.; Marathe, Madhav V.; Mortveit, Henning S.; Ravi, S. S.

2015-01-01

Discrete dynamical systems are used to model various realistic systems in network science, from social unrest in human populations to regulation in biological networks. A common approach is to model the agents of a system as vertices of a graph, and the pairwise interactions between agents as edges. Agents are in one of a finite set of states at each discrete time step and are assigned functions that describe how their states change based on neighborhood relations. Full characterization of state transitions of one system can give insights into fundamental behaviors of other dynamical systems. In this paper, we describe a discrete graph dynamical systems (GDSs) application called GDSCalc for computing and characterizing system dynamics. It is an open access system that is used through a web interface. We provide an overview of GDS theory. This theory is the basis of the web application; i.e., an understanding of GDS provides an understanding of the software features, while abstracting away implementation details. We present a set of illustrative examples to demonstrate its use in education and research. Finally, we compare GDSCalc with other discrete dynamical system software tools. Our perspective is that no single software tool will perform all computations that may be required by all users; tools typically have particular features that are more suitable for some tasks. We situate GDSCalc within this space of software tools. PMID:26263006

GDSCalc: A Web-Based Application for Evaluating Discrete Graph Dynamical Systems.

PubMed

Elmeligy Abdelhamid, Sherif H; Kuhlman, Chris J; Marathe, Madhav V; Mortveit, Henning S; Ravi, S S

2015-01-01

Discrete dynamical systems are used to model various realistic systems in network science, from social unrest in human populations to regulation in biological networks. A common approach is to model the agents of a system as vertices of a graph, and the pairwise interactions between agents as edges. Agents are in one of a finite set of states at each discrete time step and are assigned functions that describe how their states change based on neighborhood relations. Full characterization of state transitions of one system can give insights into fundamental behaviors of other dynamical systems. In this paper, we describe a discrete graph dynamical systems (GDSs) application called GDSCalc for computing and characterizing system dynamics. It is an open access system that is used through a web interface. We provide an overview of GDS theory. This theory is the basis of the web application; i.e., an understanding of GDS provides an understanding of the software features, while abstracting away implementation details. We present a set of illustrative examples to demonstrate its use in education and research. Finally, we compare GDSCalc with other discrete dynamical system software tools. Our perspective is that no single software tool will perform all computations that may be required by all users; tools typically have particular features that are more suitable for some tasks. We situate GDSCalc within this space of software tools.

Solute segregation kinetics and dislocation depinning in a binary alloy

NASA Astrophysics Data System (ADS)

Dontsova, E.; Rottler, J.; Sinclair, C. W.

2015-06-01

Static strain aging, a phenomenon caused by diffusion of solute atoms to dislocations, is an important contributor to the strength of substitutional alloys. Accurate modeling of this complex process requires both atomic spatial resolution and diffusional time scales, which is very challenging to achieve with commonly used atomistic computational methods. In this paper, we use the recently developed "diffusive molecular dynamics" (DMD) method that is capable of describing the kinetics of the solute segregation process at the atomic level while operating on diffusive time scales in a computationally efficient way. We study static strain aging in the Al-Mg system and calculate the depinning shear stress between edge and screw dislocations and their solute atmospheres formed for various waiting times with different solute content and for a range of temperatures. A simple phenomenological model is also proposed that describes the observed behavior of the critical shear stress as a function of segregation level.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, Tianyi; Tan, Lizhen; Lu, Zizhe

Instrumented nanoindentation was used in this paper to investigate the hardness, elastic modulus, and creep behavior of an austenitic Fe-20Cr-25Ni model alloy at room temperature, with the indented grain orientation being the variant. The samples indented close to the {111} surfaces exhibited the highest hardness and modulus. However, nanoindentation creep tests showed the greatest tendency for creep in the {111} indented samples, compared with the samples indented close to the {001} and {101} surfaces. Scanning electron microscopy and cross-sectional transmission electron microscopy revealed slip bands and dislocations in all samples. The slip band patterns on the indented surfaces were influencedmore » by the grain orientations. Deformation twinning was observed only under the {001} indented surfaces. Finally, microstructural analysis and molecular dynamics modeling correlated the anisotropic nanoindentation-creep behavior with the different dislocation substructures formed during indentation, which resulted from the dislocation reactions of certain active slip systems that are determined by the indented grain orientations.« less

Crystal Plasticity Model of Reactor Pressure Vessel Embrittlement in GRIZZLY

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chakraborty, Pritam; Biner, Suleyman Bulent; Zhang, Yongfeng

2015-07-01

The integrity of reactor pressure vessels (RPVs) is of utmost importance to ensure safe operation of nuclear reactors under extended lifetime. Microstructure-scale models at various length and time scales, coupled concurrently or through homogenization methods, can play a crucial role in understanding and quantifying irradiation-induced defect production, growth and their influence on mechanical behavior of RPV steels. A multi-scale approach, involving atomistic, meso- and engineering-scale models, is currently being pursued within the GRIZZLY project to understand and quantify irradiation-induced embrittlement of RPV steels. Within this framework, a dislocation-density based crystal plasticity model has been developed in GRIZZLY that captures themore » effect of irradiation-induced defects on the flow stress behavior and is presented in this report. The present formulation accounts for the interaction between self-interstitial loops and matrix dislocations. The model predictions have been validated with experiments and dislocation dynamics simulation.« less

Fast algorithms for evaluating the stress field of dislocation lines in anisotropic elastic media

NASA Astrophysics Data System (ADS)

Chen, C.; Aubry, S.; Oppelstrup, T.; Arsenlis, A.; Darve, E.

2018-06-01

In dislocation dynamics (DD) simulations, the most computationally intensive step is the evaluation of the elastic interaction forces among dislocation ensembles. Because the pair-wise interaction between dislocations is long-range, this force calculation step can be significantly accelerated by the fast multipole method (FMM). We implemented and compared four different methods in isotropic and anisotropic elastic media: one based on the Taylor series expansion (Taylor FMM), one based on the spherical harmonics expansion (Spherical FMM), one kernel-independent method based on the Chebyshev interpolation (Chebyshev FMM), and a new kernel-independent method that we call the Lagrange FMM. The Taylor FMM is an existing method, used in ParaDiS, one of the most popular DD simulation softwares. The Spherical FMM employs a more compact multipole representation than the Taylor FMM does and is thus more efficient. However, both the Taylor FMM and the Spherical FMM are difficult to derive in anisotropic elastic media because the interaction force is complex and has no closed analytical formula. The Chebyshev FMM requires only being able to evaluate the interaction between dislocations and thus can be applied easily in anisotropic elastic media. But it has a relatively large memory footprint, which limits its usage. The Lagrange FMM was designed to be a memory-efficient black-box method. Various numerical experiments are presented to demonstrate the convergence and the scalability of the four methods.

On the mobility of carriers at semi-coherent oxide heterointerfaces

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dholabhai, Pratik P.; Martinez, Enrique Saez; Brown, Nicholas Taylor

In the quest to develop new materials with enhanced ionic conductivity for battery and fuel cell applications, nano-structured oxides have attracted attention. Experimental reports indicate that oxide heterointerfaces can lead to enhanced ionic conductivity, but these same reports cannot elucidate the origin of this enhancement, often vaguely referring to pipe diffusion at misfit dislocations as a potential explanation. However, this highlights the need to understand the role of misfit dislocation structure at semi-coherent oxide heterointerfaces in modifying carrier mobilities. Here, we use atomistic and kinetic Monte Carlo (KMC) simulations to develop a model of oxygen vacancy migration at SrTiO 3/MgOmore » interfaces, chosen because the misfit dislocation structure can be modified by changing the termination chemistry. We use atomistic simulations to determine the energetics of oxygen vacancies at both SrO and TiO 2 terminated interfaces, which are then used as the basis of the KMC simulations. While this model is approximate (as revealed by select nudged elastic band calculations), it highlights the role of the misfit dislocation structure in modifying the oxygen vacancy dynamics. We find that oxygen vacancy mobility is significantly reduced at either interface, with slight differences at each interface due to the differing misfit dislocation structure. Here, we conclude that if such semi-coherent oxide heterointerfaces induce enhanced ionic conductivity, it is not a consequence of higher carrier mobility.« less

On the mobility of carriers at semi-coherent oxide heterointerfaces

DOE PAGES

Dholabhai, Pratik P.; Martinez, Enrique Saez; Brown, Nicholas Taylor; ...

2017-08-17

In the quest to develop new materials with enhanced ionic conductivity for battery and fuel cell applications, nano-structured oxides have attracted attention. Experimental reports indicate that oxide heterointerfaces can lead to enhanced ionic conductivity, but these same reports cannot elucidate the origin of this enhancement, often vaguely referring to pipe diffusion at misfit dislocations as a potential explanation. However, this highlights the need to understand the role of misfit dislocation structure at semi-coherent oxide heterointerfaces in modifying carrier mobilities. Here, we use atomistic and kinetic Monte Carlo (KMC) simulations to develop a model of oxygen vacancy migration at SrTiO 3/MgOmore » interfaces, chosen because the misfit dislocation structure can be modified by changing the termination chemistry. We use atomistic simulations to determine the energetics of oxygen vacancies at both SrO and TiO 2 terminated interfaces, which are then used as the basis of the KMC simulations. While this model is approximate (as revealed by select nudged elastic band calculations), it highlights the role of the misfit dislocation structure in modifying the oxygen vacancy dynamics. We find that oxygen vacancy mobility is significantly reduced at either interface, with slight differences at each interface due to the differing misfit dislocation structure. Here, we conclude that if such semi-coherent oxide heterointerfaces induce enhanced ionic conductivity, it is not a consequence of higher carrier mobility.« less

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Chao-Ying; Li, Chen-liang; Wu, Guo-Xun

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

Trapping of edge dislocations by a moving smectic-A smectic-B interface

NASA Astrophysics Data System (ADS)

Oswald, P.; Lejcek, L.

1991-09-01

We analyze how the motion of the edge dislocations of the smectic-A liquid crystal allows the system to relax plastically the stresses that are generated during the growth of the smectic-B plastic crystal. These stresses are both due, to the density difference between the two phases, and to the layer thickness variation at the phase transition. In particular, we calculate under which conditions a dislocation can be trapped by the smectic-B phase. Finally, we suggest that this dynamical trapping is responsible for the very large amount of stacking faults observed by X-ray diffraction. Nous analysons comment le mouvement des dislocations coin du cristal liquide smectique A permet de relaxer plastiquement les contraintes induites par la croissance du cristal plastique smectique B. Ces contraintes sont engendrées à la fois par la différence de densité qui existe entre les deux phases et par la variation d'épaisseur des couches à la transition. Nous calculons en particulier dans quelles conditions une dislocation coin peut être piégée par le smectique B. Enfin, nous suggérons que ce piégeage dynamique est à l'origine de la très forte densité de fautes d'empilement qui est couramment observée aux rayons X dans la phase B.

Implications for plastic flow in the deep mantle from modelling dislocations in MgSiO3 minerals.

PubMed

Carrez, Philippe; Ferré, Denise; Cordier, Patrick

2007-03-01

The dynamics of the Earth's interior is largely controlled by mantle convection, which transports radiogenic and primordial heat towards the surface. Slow stirring of the deep mantle is achieved in the solid state through high-temperature creep of rocks, which are dominated by the mineral MgSiO3 perovskite. Transformation of MgSiO3 to a 'post-perovskite' phase may explain the peculiarities of the lowermost mantle, such as the observed seismic anisotropy, but the mechanical properties of these mineralogical phases are largely unknown. Plastic flow of solids involves the motion of a large number of crystal defects, named dislocations. A quantitative description of flow in the Earth's mantle requires information about dislocations in high-pressure minerals and their behaviour under stress. This property is currently out of reach of direct atomistic simulations using either empirical interatomic potentials or ab initio calculations. Here we report an alternative to direct atomistic simulations based on the framework of the Peierls-Nabarro model. Dislocation core models are proposed for MgSiO3 perovskite (at 100 GPa) and post-perovskite (at 120 GPa). We show that in perovskite, plastic deformation is strongly influenced by the orthorhombic distortions of the unit cell. In silicate post-perovskite, large dislocations are relaxed through core dissociation, with implications for the mechanical properties and seismic anisotropy of the lowermost mantle.

Deformation response of cube-on-cube and non-coherent twin interfaces in AgCu eutectic after dynamic plastic compression

DOE Office of Scientific and Technical Information (OSTI.GOV)

Eftink, Benjamin P.; Mara, Nathan Allan; Kingstedt, Owen T.

For this research, Split-Hopkinson pressure bar dynamic compression experiments were conducted to determine the defect/interface interaction dependence on interface type, bilayer thickness and interface orientation with respect to the loading direction in the Ag-Cu eutectic system. Specifically, the deformation microstructure in alloys with either a cube-on-cube orientation relationship with {111} Ag||{111} Cu interface habit planes or a twin orientation relationship with {more » $$\\overline{3}13$$} Ag||{$$\\overline{1}12$$} Cu interface habit planes and with bilayer thicknesses of 500 nm, 1.1 µm and 2.2 µm were probed using TEM. The deformation was carried by dislocation slip and in certain conditions, deformation twinning. The twinning response was dependent on loading orientation with respect to the interface plane, bilayer thickness, and interface type. Twinning was only observed when loading at orientations away from the growth direction and decreased in prevalence with decreasing bilayer thickness. Twinning in Cu was dependent on twinning partial dislocations being transmitted from Ag, which only occurred for cube-on-cube interfaces. Lastly, dislocation slip and deformation twin transfer across the interfaces is discussed in terms of the slip transfer conditions developed for grain boundaries in FCC alloys.« less

Deformation response of cube-on-cube and non-coherent twin interfaces in AgCu eutectic after dynamic plastic compression

DOE PAGES

Eftink, Benjamin P.; Mara, Nathan Allan; Kingstedt, Owen T.; ...

2017-12-02

For this research, Split-Hopkinson pressure bar dynamic compression experiments were conducted to determine the defect/interface interaction dependence on interface type, bilayer thickness and interface orientation with respect to the loading direction in the Ag-Cu eutectic system. Specifically, the deformation microstructure in alloys with either a cube-on-cube orientation relationship with {111} Ag||{111} Cu interface habit planes or a twin orientation relationship with {more » $$\\overline{3}13$$} Ag||{$$\\overline{1}12$$} Cu interface habit planes and with bilayer thicknesses of 500 nm, 1.1 µm and 2.2 µm were probed using TEM. The deformation was carried by dislocation slip and in certain conditions, deformation twinning. The twinning response was dependent on loading orientation with respect to the interface plane, bilayer thickness, and interface type. Twinning was only observed when loading at orientations away from the growth direction and decreased in prevalence with decreasing bilayer thickness. Twinning in Cu was dependent on twinning partial dislocations being transmitted from Ag, which only occurred for cube-on-cube interfaces. Lastly, dislocation slip and deformation twin transfer across the interfaces is discussed in terms of the slip transfer conditions developed for grain boundaries in FCC alloys.« less

Properties of a Laser Shock Wave in Al-Cu Alloy under Elevated Temperatures: A Molecular Dynamics Simulation Study

PubMed Central

Meng, Xiankai; Zhou, Jianzhong; Huang, Shu; Su, Chun; Sheng, Jie

2017-01-01

The laser shock wave (LSW) generated by the interaction between a laser and a material has been widely used in laser manufacturing, such as laser shock peening and laser shock forming. However, due to the high strain rate, the propagation of LSW in materials, especially LSW at elevated temperatures, is difficult to study through experimental methods. A molecular dynamics simulation was used in this study to investigate the propagation of LSW in an Al-Cu alloy. The Hugoniot relations of LSW were obtained at different temperatures and the effects of elevated temperatures on shock velocity and shock pressure were analyzed. Then the elastic and plastic wave of the LSW was researched. Finally, the evolution of dislocations induced by LSW and its mechanism under elevated temperatures was explored. The results indicate that the shock velocity and shock pressure induced by LSW both decrease with the increasing temperatures. Moreover, the velocity of elastic wave and plastic wave both decrease with the increasing treatment temperature, while their difference decreases as the temperature increases. Moreover, the dislocation atoms increases with the increasing temperatures before 2 ps, while it decreases with the increasing temperatures after 2 ps. The reason for the results is related to the formation and evolution of extended dislocations. PMID:28772433

Properties of a Laser Shock Wave in Al-Cu Alloy under Elevated Temperatures: A Molecular Dynamics Simulation Study.

PubMed

Meng, Xiankai; Zhou, Jianzhong; Huang, Shu; Su, Chun; Sheng, Jie

2017-01-18

The laser shock wave (LSW) generated by the interaction between a laser and a material has been widely used in laser manufacturing, such as laser shock peening and laser shock forming. However, due to the high strain rate, the propagation of LSW in materials, especially LSW at elevated temperatures, is difficult to study through experimental methods. A molecular dynamics simulation was used in this study to investigate the propagation of LSW in an Al-Cu alloy. The Hugoniot relations of LSW were obtained at different temperatures and the effects of elevated temperatures on shock velocity and shock pressure were analyzed. Then the elastic and plastic wave of the LSW was researched. Finally, the evolution of dislocations induced by LSW and its mechanism under elevated temperatures was explored. The results indicate that the shock velocity and shock pressure induced by LSW both decrease with the increasing temperatures. Moreover, the velocity of elastic wave and plastic wave both decrease with the increasing treatment temperature, while their difference decreases as the temperature increases. Moreover, the dislocation atoms increases with the increasing temperatures before 2 ps, while it decreases with the increasing temperatures after 2 ps. The reason for the results is related to the formation and evolution of extended dislocations.

PREFACE: Continuum Models and Discrete Systems Symposia (CMDS-12)

NASA Astrophysics Data System (ADS)

Chakrabarti, Bikas K.

2011-09-01

The 12th International Symposium on Continuum Models and Discrete Systems (CMDS-12) (http://www.saha.ac.in/cmp/cmds.12/) took place at the Saha Institute of Nuclear Physics in Kolkata from 21-25 February 2011. Previous CMDS symposia were held in Kielce (Poland, 1975), Mont Gabriel (Canada, 1977), Freudenstadt (Federal Republic of Germany, 1979), Stockholm (Sweden, 1981), Nottingham (United Kingdom, 1985), Dijon (France, 1989), Paderborn (Germany, 1992), Varna (Bulgaria, 1995), Istanbul (Turkey, 1998), Shoresh (Israel, 2003) and Paris (France, 2007). The broad interdisciplinary character, limited number of participants (not exceeding 100) and informal and friendly atmosphere of these meetings has made them a well-acknowledged place to make highly fruitful contacts and exchange ideas, methods and results. The purpose of CMDS is to bring together scientists with different backgrounds who work on continuum theories of discrete mechanical and thermodynamical systems in the fields of mathematics, theoretical and applied mechanics, physics, material science, and engineering. The spirit of the CMDS meetings is to stimulate extensive and active interdisciplinary research. The International Scientific Committee members of this conference were: David J Bergman (Chairman CMDS 10), Tel Aviv University, Israel; Bikas K Chakrabarti (Chairman CMDS 12), Saha Institute of Nuclear Physics, India; Alex Hansen, Norwegian University of Science and Technology, Norway; Hans Jürgen Herrmann, Institute for Building Materials, ETH, Switzerland; Esin Inan (Chairman CMDS 9), Istanbul Technical University, Turkey; Dominique Jeulin (Chairman CMDS 11), Ecole des Mines de Paris, France; Frank Juelicher, Max-Planck-Institute for the Physics of Complex Systems, Germany; Hikaru Kawamura, University of Osaka, Japan; Graeme Milton, University of Utah, USA; Natalia Movchan, University of Liverpool, UK; and Ping Sheng, The Hong Kong University of Science and Technology, Hong Kong. At CMDS-12 the topics of interest were: Thermodynamics, transport theory and statistical mechanics in the context of continuum modeling discrete systems; Statistical mechanics and dynamics of fluid flows; Continuum mechanics of complex fluids and deformable solids with microstructure; Fundamentals of fracture, defect dynamics, fatigue, and fracture dynamics; Statics and dynamics of dislocations, dislocation mediated phase transitions and plasticity; Granular materials: statics and dynamics; Physics and mechanics of earthquakes; Transport in composite materials; and Continuum theory of soft matter systems of biological motivation and living structures. The scientific program consisted of General Lectures and Research Communications. The four General Lectures (40 min + 5 min) introduced the most recent ideas and advances in the fields covered. The 25 Research Communications reported new results and methods in these fields and were presented orally (30 min + 5 min). In addition there were 15 posters which also presented interesting results and five of these posters were selected by a special committee chaired by David J Bergman to contribute to this proceedings. The selected five posters were presented by Moutushi D Choudhury, Morten Grova, Arya Paul, Arnab Saha and Amartya Sarkar. We were happy to note that 32 scientists from ten countries and a large number of students (both from India and other countries) participated in this symposium. The talks and poster sessions generated a lot of discussions, arguments and collaborations. The articles that appear in this proceedings are based on the invited talks and selected poster presentations. We would like to thank the Journal of Physics Conference Series (IOP Publishing) for publishing the proceedings of the conference. We would also like to thank all the contributors to this proceedings for their kind co-operation and the referees for their prompt and active support. A number of invited participants (Amit Acharya, Alexander Altland, Kamal K Bardhan, Davide Bigoni, Andrej Cherkaev, Hikaru Kawamura, Subhasish Mazumder, Srutarshi Pradhan, Jacques Prost, Sriram Ramaswamy, Ping Sheng, Asok K Sen) were unable to contribute to this proceedings volume; on the other hand, although Kamal could not participate in the symposium, he contributed to the proceedings volume. We are grateful to Lucilla de Arcangelis, Kamal K Bardhan, Abhik Basu, Jayanta K Bhattacharjee, Andrej Cherkaev, Yilong Han, Alex Hansen, Takahiro Hatano, Esin Inan, Hikaru Kawamura, Pradeep K Mohanty, Akio Nakahara, Surajit Sengupta, Ping Sheng, Sujata Tarafdar and Uwe Tauber for reviewing the papers submitted to this proceedings volume. We would like to take this opportunity to thank all the members of the organizing committee and acknowledge the financial support received from the Centre for Applied Mathematics and Computational Science, Saha Institute of Nuclear Physics, Kolkata. We look forward to meeting you all at the next event in this series, CMDS 13, to be held in 2014/2015 in Utah, USA. Bikas K ChakrabartiChairman of CMDS 12Kolkata, 8 August 2011 Editors of the proceedings Abhik Basu abhik.basu@saha.ac.inBikas K Chakrabarti bikask.chakrabarti@saha.ac.inAnjan Kumar Chandra anjan.chandra@saha.ac.inSaha Institute of Nuclear Physics, Sector-I, Block - AF, Bidhannagar, Kolkata 700064, India

A Novel Approach for Dynamic Testing of Total Hip Dislocation under Physiological Conditions.

PubMed

Herrmann, Sven; Kluess, Daniel; Kaehler, Michael; Grawe, Robert; Rachholz, Roman; Souffrant, Robert; Zierath, János; Bader, Rainer; Woernle, Christoph

2015-01-01

Constant high rates of dislocation-related complications of total hip replacements (THRs) show that contributing factors like implant position and design, soft tissue condition and dynamics of physiological motions have not yet been fully understood. As in vivo measurements of excessive motions are not possible due to ethical objections, a comprehensive approach is proposed which is capable of testing THR stability under dynamic, reproducible and physiological conditions. The approach is based on a hardware-in-the-loop (HiL) simulation where a robotic physical setup interacts with a computational musculoskeletal model based on inverse dynamics. A major objective of this work was the validation of the HiL test system against in vivo data derived from patients with instrumented THRs. Moreover, the impact of certain test conditions, such as joint lubrication, implant position, load level in terms of body mass and removal of muscle structures, was evaluated within several HiL simulations. The outcomes for a normal sitting down and standing up maneuver revealed good agreement in trend and magnitude compared with in vivo measured hip joint forces. For a deep maneuver with femoral adduction, lubrication was shown to cause less friction torques than under dry conditions. Similarly, it could be demonstrated that less cup anteversion and inclination lead to earlier impingement in flexion motion including pelvic tilt for selected combinations of cup and stem positions. Reducing body mass did not influence impingement-free range of motion and dislocation behavior; however, higher resisting torques were observed under higher loads. Muscle removal emulating a posterior surgical approach indicated alterations in THR loading and the instability process in contrast to a reference case with intact musculature. Based on the presented data, it can be concluded that the HiL test system is able to reproduce comparable joint dynamics as present in THR patients.

A Novel Approach for Dynamic Testing of Total Hip Dislocation under Physiological Conditions

PubMed Central

Herrmann, Sven; Kluess, Daniel; Kaehler, Michael; Grawe, Robert; Rachholz, Roman; Souffrant, Robert; Zierath, János; Bader, Rainer; Woernle, Christoph

2015-01-01

Constant high rates of dislocation-related complications of total hip replacements (THRs) show that contributing factors like implant position and design, soft tissue condition and dynamics of physiological motions have not yet been fully understood. As in vivo measurements of excessive motions are not possible due to ethical objections, a comprehensive approach is proposed which is capable of testing THR stability under dynamic, reproducible and physiological conditions. The approach is based on a hardware-in-the-loop (HiL) simulation where a robotic physical setup interacts with a computational musculoskeletal model based on inverse dynamics. A major objective of this work was the validation of the HiL test system against in vivo data derived from patients with instrumented THRs. Moreover, the impact of certain test conditions, such as joint lubrication, implant position, load level in terms of body mass and removal of muscle structures, was evaluated within several HiL simulations. The outcomes for a normal sitting down and standing up maneuver revealed good agreement in trend and magnitude compared with in vivo measured hip joint forces. For a deep maneuver with femoral adduction, lubrication was shown to cause less friction torques than under dry conditions. Similarly, it could be demonstrated that less cup anteversion and inclination lead to earlier impingement in flexion motion including pelvic tilt for selected combinations of cup and stem positions. Reducing body mass did not influence impingement-free range of motion and dislocation behavior; however, higher resisting torques were observed under higher loads. Muscle removal emulating a posterior surgical approach indicated alterations in THR loading and the instability process in contrast to a reference case with intact musculature. Based on the presented data, it can be concluded that the HiL test system is able to reproduce comparable joint dynamics as present in THR patients. PMID:26717236

Influence of grain size on the mechanical properties of nano-crystalline copper; insights from molecular dynamics simulation

NASA Astrophysics Data System (ADS)

Rida, A.; Makke, A.; Rouhaud, E.; Micoulaut, M.

2017-10-01

We use molecular dynamics simulations to study the mechanical properties of a columnar nanocrystalline copper with a mean grain size between 8.91 nm and 24 nm. The used samples were generated by using a melting cooling method. These samples were submitted to uniaxial tensile test. The results reveal the presence of a critical mean grain size between 16 and 20 nm, where there is an inversion in the conventional Hall-Petch tendency. This inversion is illustrated by the increase of flow stress with the increase of the mean grain size. This transition is caused by shifting of the deformation mechanism from dislocations to a combination of grain boundaries sliding and dislocations. Moreover, the effect of temperature on the mechanical properties of nanocrystalline copper has been investigated. The results show a decrease of the flow stress and Young's modulus when the temperature increases.

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

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

2010-01-01

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

Structural properties and defects of GaN crystals grown at ultra-high pressures: A molecular dynamics simulation

NASA Astrophysics Data System (ADS)

Gao, Tinghong; Li, Yidan; Xie, Quan; Tian, Zean; Chen, Qian; Liang, Yongchao; Ren, Lei; Hu, Xuechen

2018-01-01

The growth of GaN crystals at different pressures was studied by molecular dynamics simulation employing the Stillinger-Weber potential, and their structural properties and defects were characterized using the radial distribution function, the Voronoi polyhedron index method, and a suitable visualization technology. Crystal structures formed at 0, 1, 5, 10, and 20 GPa featured an overwhelming number of <4 0 0 0> Voronoi polyhedra, whereas amorphous structures comprising numerous disordered polyhedra were produced at 50 GPa. During quenching, coherent twin boundaries were easily formed between zinc-blende and wurtzite crystal structures in GaN. Notably, point defects usually appeared at low pressure, whereas dislocations were observed at high pressure, since the simultaneous growth of two crystal grains with different crystal orientations and their boundary expansion was hindered in the latter case, resulting in the formation of a dislocation between these grains.

Unraveling Recrystallization Mechanisms Governing Texture Development from Rare Earth Element Additions to Magnesium

NASA Astrophysics Data System (ADS)

Imandoust, Aidin

The origin of texture components associated with rare-earth (RE) element additions in wrought magnesium (Mg) alloys is a long-standing problem in magnesium technology. The objective of this research is to identify the mechanisms accountable for rare-earth texture during dynamic recrystallization (DRX). Towards this end, we designed binary Mg-Cerium and Mg-Gadolinium alloys along with complex alloy compositions containing zinc, yttrium and Mischmetal. Binary alloys along with pure Mg were designed to individually investigate their effects on texture evolutions, while complex compositions are designed to develop randomized texture, and be used in automotive and aerospace applications. We selected indirect extrusion to thermo-mechanically process our materials. Different extrusion ratios and speeds were designed to produce partially and fully recrystallized microstructures, allowing us to analyze DRX from its early stages to completion. X-ray diffraction, electron backscattered diffraction (EBSD) and transmission electron microscopy (TEM) were used to conduct microstructure and texture analyses. Our analyses revealed that rare-earth elements in zinc-containing magnesium alloys promote discontinuous dynamic recrystallization at the grain boundaries. During nucleation, the effect of rare earth elements on orientation selection was explained by the concomitant actions of multiple Taylor axes in the same grain. Isotropic grain growth was observed due to rare earth elements segregating to grain boundaries, which lead to texture randomization. The nucleation in binary Mg-RE alloys took place by continuous formation of necklace structures. Stochastic relaxation of basal and non-basal dislocations into low-angle grain boundaries produced chains of embryos with nearly random orientations. Schmid factor analysis showed a lower net activation of dislocations in RE textured grains compared to ones on the other side of the stereographic triangle. Lower dislocation densities within RE grains favored their growth by setting the boundary migration direction toward grains with higher dislocation density, thereby decreasing the system energy. We investigated the influence of RE elements on extension twinning induced hardening. RE addition enhanced tensile twinning induced hardening significantly. EBSD analysis illustrated that tensile twins cross low angle grain boundaries in Mg-RE alloys, which produced large twins and facilitated transmutation of basal to prismatic dislocations. Higher activity of pyramidal II dislocations in Mg-RE alloys resulted in higher twinning induced hardening.

Strain Relaxation in Si{sub 1-x}Ge{sub x} Thin Films on Si(100) Substrates: Modeling and Comparisons with Experiments

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kolluri, K; Zepeda-Ruiz, L A; Murthy, C S

2005-03-22

Strained semiconductor thin films grown epitaxially on semiconductor substrates of different composition, such as Si{sub 1-x}Ge{sub x}/Si, are becoming increasingly important in modern microelectronic technologies. In this paper, we report a hierarchical computational approach for analysis of dislocation formation, glide motion, multiplication, and annihilation in Si{sub 1-x}Ge{sub x} epitaxial thin films on Si substrates. Specifically, a condition is developed for determining the critical film thickness with respect to misfit dislocation generation as a function of overall film composition, film compositional grading, and (compliant) substrate thickness. In addition, the kinetics of strain relaxation in the epitaxial film during growth or thermalmore » annealing (including post-implantation annealing) is analyzed using a properly parameterized dislocation mean-field theoretical model, which describes plastic deformation dynamics due to threading dislocation propagation. The theoretical results for Si{sub 1-x}Ge{sub x} epitaxial thin films grown on Si (100) substrates are compared with experimental measurements and are used to discuss film growth and thermal processing protocols toward optimizing the mechanical response of the epitaxial film.« less

Deformed Materials: Towards a Theory of Materials Morphology Dynamics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sethna, James P

This grant supported work on the response of crystals to external stress. Our primary work described how disordered structural materials break in two (statistical models of fracture in disordered materials), studied models of deformation bursts (avalanches) that mediate deformation on the microscale, and developed continuum dislocation dynamics models for plastic deformation (as when scooping ice cream bends a spoon, Fig. 9). Glass is brittle -- it breaks with almost atomically smooth fracture surfaces. Many metals are ductile -- when they break, the fracture surface is locally sheared and stretched, and it is this damage that makes them hard to break.more » Bone and seashells are made of brittle material, but they are strong because they are disordered -- lots of little cracks form as they are sheared and near the fracture surface, diluting the external force. We have studied materials like bone and seashells using simulations, mathematical tools, and statistical mechanics models from physics. In particular, we studied the extreme values of fracture strengths (how likely will a beam in a bridge break far below its design strength), and found that the traditional engineering tools could be improved greatly. We also studied fascinating crackling-noise precursors -- systems which formed microcracks of a broad range of sizes before they broke. Ductile metals under stress undergo irreversible plastic deformation -- the planes of atoms must slide across one another (through the motion of dislocations) to change the overall shape in response to the external force. Microscopically, the dislocations in crystals move in bursts of a broad range of sizes (termed 'avalanches' in the statistical mechanics community, whose motion is deemed 'crackling noise'). In this grant period, we resolved a longstanding mystery about the average shape of avalanches of fixed duration (using tools related to an emergent scale invariance), we developed the fundamental theory describing the shapes of avalanches and how they are affected by the edges of the microscope viewing window, we found that slow creep of dislocations can trigger an oscillating response explaining recent experiments, we explained avalanches under external voltage, and we have studied how avalanches in experiments on the microscale relate to deformation of large samples. Inside the crystals forming the metal, the dislocations arrange into mysterious cellular structures, usually ignored in theories of plasticity. Writing a natural continuum theory for dislocation dynamics, we found that it spontaneously formed walls -- much like models of traffic jams and sonic booms. These walls formed rather realistic cellular structures, which we examined in great detail -- our walls formed fractal structures with fascinating scaling properties, related to those found in turbulent fluids. We found, however, that the numerical and mathematical tools available to solve our equations were not flexible enough to incorporate materials-specific information, and our models did not show the dislocation avalanches seen experimentally. In the last year of this grant, we wrote an invited review article, explaining how plastic flow in metals shares features with other stressed materials, and how tools of statistical physics used in these other systems might be crucial for understanding plasticity.« less

Strengthening due to Cr-rich precipitates in Fe-Cr alloys: Effect of temperature and precipitate composition

NASA Astrophysics Data System (ADS)

Terentyev, D.; Hafez Haghighat, S. M.; Schäublin, R.

2010-03-01

Molecular dynamics (MD) simulations were carried out to study the interaction between nanometric Cr precipitates and a 1/2 ⟨111⟩{110} edge dislocation (ED) in pure Fe and Fe-9 at. % Cr (Fe-9Cr) random alloy. The aim of this work is to estimate the variation in the pinning strength of the Cr precipitate as a function of temperature, its chemical composition and the matrix composition in which the precipitate is embedded. The dislocation was observed to shear Cr precipitates rather than by-pass via the formation of the Orowan loop, even though a pronounced screw dipole was emerged in the reactions with the precipitates of size larger than 4.5 nm. The screw arms of the formed dipole were not observed to climb thus no point defects were left inside the sheared precipitates, irrespective of simulation temperature. Both Cr solution and Cr precipitates, embedded in the Fe-9Cr matrix, were seen to contribute to the flow stress. The decrease in the flow stress with temperature in the alloy containing Cr precipitates is, therefore, related to the simultaneous change in the matrix friction stress, precipitate resistance, and dislocation flexibility. Critical stress estimated from MD simulations was seen to have a strong dependence on the precipitate composition. If the latter decreases from 95% down to 80%, the corresponding critical stress decreases almost as twice. The results presented here suggest a significant contribution to the flow stress due to the α -α' separation, at least for EDs. The obtained data can be used to validate and to parameterize dislocation dynamics models, where the temperature dependence of the obstacle strength is an essential input data.

The co-evolution of microstructure features in self-ion irradiated HT9 at very high damage levels

NASA Astrophysics Data System (ADS)

Getto, E.; Vancoevering, G.; Was, G. S.

2017-02-01

Understanding the void swelling and phase evolution of reactor structural materials at very high damage levels is essential to maintaining safety and longevity of components in Gen IV fast reactors. A combination of ion irradiation and modeling was utilized to understand the microstructure evolution of ferritic-martensitic alloy HT9 at high dpa. Self-ion irradiation experiments were performed on alloy HT9 to determine the co-evolution of voids, dislocations and precipitates up to 650 dpa at 460 °C. Modeling of microstructure evolution was conducted using the modified Radiation Induced Microstructure Evolution (RIME) model, which utilizes a mean field rate theory approach with grouped cluster dynamics. Irradiations were performed with 5 MeV raster-scanned Fe2+ ions on samples pre-implanted with 10 atom parts per million He. The swelling, dislocation and precipitate evolution at very high dpa was determined using Analytical Electron Microscopy in Scanning Transmission Electron Microscopy (STEM) mode. Experimental results were then interpreted using the RIME model. A microstructure consisting only of dislocations and voids is insufficient to account for the swelling evolution observed experimentally at high damage levels in a complicated microstructure such as irradiated alloy HT9. G phase was found to have a minimal effect on either void or dislocation evolution. M2X played two roles; a variable biased sink for defects, and as a vehicle for removal of carbon from solution, thus promoting void growth. When accounting for all microstructure interactions, swelling at high damage levels is a dynamic process that continues to respond to other changes in the microstructure as long as they occur.

Fractional discrete-time consensus models for single- and double-summator dynamics

NASA Astrophysics Data System (ADS)

Wyrwas, Małgorzata; Mozyrska, Dorota; Girejko, Ewa

2018-04-01

The leader-following consensus problem of fractional-order multi-agent discrete-time systems is considered. In the systems, interactions between opinions are defined like in Krause and Cucker-Smale models but the memory is included by taking the fractional-order discrete-time operator on the left-hand side of the nonlinear systems. In this paper, we investigate fractional-order models of opinions for the single- and double-summator dynamics of discrete-time by analytical methods as well as by computer simulations. The necessary and sufficient conditions for the leader-following consensus are formulated by proposing a consensus control law for tracking the virtual leader.

Modeling and Characterization of Near-Crack-Tip Plasticity from Micro- to Nano-Scales

NASA Technical Reports Server (NTRS)

Glaessgen, Edward H.; Saether, Erik; Hochhalter, Jacob; Smith, Stephen W.; Ransom, Jonathan B.; Yamakov, Vesselin; Gupta, Vipul

2010-01-01

Methodologies for understanding the plastic deformation mechanisms related to crack propagation at the nano-, meso- and micro-length scales are being developed. These efforts include the development and application of several computational methods including atomistic simulation, discrete dislocation plasticity, strain gradient plasticity and crystal plasticity; and experimental methods including electron backscattered diffraction and video image correlation. Additionally, methodologies for multi-scale modeling and characterization that can be used to bridge the relevant length scales from nanometers to millimeters are being developed. The paper focuses on the discussion of newly developed methodologies in these areas and their application to understanding damage processes in aluminum and its alloys.

Modeling and Characterization of Near-Crack-Tip Plasticity from Micro- to Nano-Scales

NASA Technical Reports Server (NTRS)

Glaessgen, Edward H.; Saether, Erik; Hochhalter, Jacob; Smith, Stephen W.; Ransom, Jonathan B.; Yamakov, Vesselin; Gupta, Vipul

2011-01-01

Methodologies for understanding the plastic deformation mechanisms related 10 crack propagation at the nano, meso- and micro-length scales are being developed. These efforts include the development and application of several computational methods including atomistic simulation, discrete dislocation plasticity, strain gradient plasticity and crystal plasticity; and experimental methods including electron backscattered diffraction and video image correlation. Additionally, methodologies for multi-scale modeling and characterization that can be used to bridge the relevant length scales from nanometers to millimeters are being developed. The paper focuses on the discussion of newly developed methodologies in these areas and their application to understanding damage processes in aluminum and its alloys.

ADAM: analysis of discrete models of biological systems using computer algebra.

PubMed

Hinkelmann, Franziska; Brandon, Madison; Guang, Bonny; McNeill, Rustin; Blekherman, Grigoriy; Veliz-Cuba, Alan; Laubenbacher, Reinhard

2011-07-20

Many biological systems are modeled qualitatively with discrete models, such as probabilistic Boolean networks, logical models, Petri nets, and agent-based models, to gain a better understanding of them. The computational complexity to analyze the complete dynamics of these models grows exponentially in the number of variables, which impedes working with complex models. There exist software tools to analyze discrete models, but they either lack the algorithmic functionality to analyze complex models deterministically or they are inaccessible to many users as they require understanding the underlying algorithm and implementation, do not have a graphical user interface, or are hard to install. Efficient analysis methods that are accessible to modelers and easy to use are needed. We propose a method for efficiently identifying attractors and introduce the web-based tool Analysis of Dynamic Algebraic Models (ADAM), which provides this and other analysis methods for discrete models. ADAM converts several discrete model types automatically into polynomial dynamical systems and analyzes their dynamics using tools from computer algebra. Specifically, we propose a method to identify attractors of a discrete model that is equivalent to solving a system of polynomial equations, a long-studied problem in computer algebra. Based on extensive experimentation with both discrete models arising in systems biology and randomly generated networks, we found that the algebraic algorithms presented in this manuscript are fast for systems with the structure maintained by most biological systems, namely sparseness and robustness. For a large set of published complex discrete models, ADAM identified the attractors in less than one second. Discrete modeling techniques are a useful tool for analyzing complex biological systems and there is a need in the biological community for accessible efficient analysis tools. ADAM provides analysis methods based on mathematical algorithms as a web-based tool for several different input formats, and it makes analysis of complex models accessible to a larger community, as it is platform independent as a web-service and does not require understanding of the underlying mathematics.

Effective Hamiltonian for travelling discrete breathers

NASA Astrophysics Data System (ADS)

MacKay, Robert S.; Sepulchre, Jacques-Alexandre

2002-05-01

Hamiltonian chains of oscillators in general probably do not sustain exact travelling discrete breathers. However solutions which look like moving discrete breathers for some time are not difficult to observe in numerics. In this paper we propose an abstract framework for the description of approximate travelling discrete breathers in Hamiltonian chains of oscillators. The method is based on the construction of an effective Hamiltonian enabling one to describe the dynamics of the translation degree of freedom of moving breathers. Error estimate on the approximate dynamics is also studied. The concept of the Peierls-Nabarro barrier can be made clear in this framework. We illustrate the method with two simple examples, namely the Salerno model which interpolates between the Ablowitz-Ladik lattice and the discrete nonlinear Schrödinger system, and the Fermi-Pasta-Ulam chain.

Mesoscale modeling of strain induced solid state amorphization in crystalline materials

NASA Astrophysics Data System (ADS)

Lei, Lei

Solid state amorphization, and in particular crystalline to amorphous transformation, can be observed in metallic alloys, semiconductors, intermetallics, minerals, and also molecular crystals when they undergo irradiation, hydrogen gas dissolution, thermal interdiffusion, mechanical alloying, or mechanical milling. Although the amorphization mechanisms may be different, the transformation occurs due to the high level of disorder introduced into the material. Milling induced solid state amorphization is proposed to be the result of accumulation of crystal defects, specifically dislocations, as the material is subjected to large deformations during the high energy process. Thus, understanding the deformation mechanisms of crystalline materials will be the first step in studying solid state amorphization in crystalline materials, which not only has scientific contributions, but also technical consequences. A phase field dislocation dynamics (PFDD) approach is employed in this work to simulate plastic deformation of molecular crystals. This PFDD model has the advantage of tracking all of the dislocations in a material simultaneously. The model takes into account the elastic interaction between dislocations, the lattice resistance to dislocation motion, and the elastic interaction of dislocations with an external stress field. The PFDD model is employed to describe the deformation of molecular crystals with pharmaceutical applications, namely, single crystal sucrose, acetaminophen, gamma-indomethacin, and aspirin. Stress-strain curves are produced that result in expected anisotropic material response due to the activation of different slip systems and yield stresses that agree well with those from experiments. The PFDD model is coupled to a phase transformation model to study the relation between plastic deformation and the solid state amorphization of crystals that undergo milling. This model predicts the amorphous volume fraction in excellent agreement with experimental observation. Finally, we incorporate the effect of stress free surfaces to model the behavior of dislocations close to these surfaces and in the presence of voids.

Transfer of dipolar gas through the discrete localized mode.

PubMed

Bai, Xiao-Dong; Zhang, Ai-Xia; Xue, Ju-Kui

2013-12-01

By considering the discrete nonlinear Schrödinger model with dipole-dipole interactions for dipolar condensate, the existence, the types, the stability, and the dynamics of the localized modes in a nonlinear lattice are discussed. It is found that the contact interaction and the dipole-dipole interactions play important roles in determining the existence, the type, and the stability of the localized modes. Because of the coupled effects of the contact interaction and the dipole-dipole interactions, rich localized modes and their stability nature can exist: when the contact interaction is larger and the dipole-dipole interactions is smaller, a discrete bright breather occurs. In this case, while the on-site interaction can stabilize the discrete breather, the dipole-dipole interactions will destabilize the discrete breather; when both the contact interaction and the dipole-dipole interactions are larger, a discrete kink appears. In this case, both the on-site interaction and the dipole-dipole interactions can stabilize the discrete kink, but the discrete kink is more unstable than the ordinary discrete breather. The predicted results provide a deep insight into the dynamics of blocking, filtering, and transfer of the norm in nonlinear lattices for dipolar condensates.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, B.; The Peac Institute of Multiscale Sciences, Chengdu, Sichuan 610207; Wang, L.

With large-scale molecular dynamics simulations, we investigate shock response of He nanobubbles in single crystal Cu. For sufficient bubble size or internal pressure, a prismatic dislocation loop may form around a bubble in unshocked Cu. The internal He pressure helps to stabilize the bubble against plastic deformation. However, the prismatic dislocation loops may partially heal but facilitate nucleation of new shear and prismatic dislocation loops. For strong shocks, the internal pressure also impedes internal jetting, while a bubble assists local melting; a high speed jet breaks a He bubble into pieces dispersed among Cu. Near-surface He bubbles may burst andmore » form high velocity ejecta containing atoms and small fragments, while the ejecta velocities do not follow the three-dimensional Maxwell-Boltzmann distributions expected for thermal equilibrium. The biggest fragment size deceases with increasing shock strength. With a decrease in ligament thickness or an increase in He bubble size, the critical shock strength required for bubble bursting decreases, while the velocity range, space extension and average velocity component along the shock direction, increase. Small bubbles are more efficient in mass ejecting. Compared to voids and perfect single crystal Cu, He bubbles have pronounced effects on shock response including bubble/void collapse, Hugoniot elastic limit (HEL), deformation mechanisms, and surface jetting. HEL is the highest for perfect single crystal Cu with the same orientations, followed by He bubbles without pre-existing prismatic dislocation loops, and then voids. Complete void collapse and shear dislocations occur for embedded voids, as opposed to partial collapse, and shear and possibly prismatic dislocations for He bubbles. He bubbles lower the threshhold shock strength for ejecta formation, and increase ejecta velocity and ejected mass.« less

Investigation into nanoscratching mechanical response of AlCrCuFeNi high-entropy alloys using atomic simulations

NASA Astrophysics Data System (ADS)

Wang, Zining; Li, Jia; Fang, QiHong; Liu, Bin; Zhang, Liangchi

2017-09-01

The mechanical behaviors and deformation mechanisms of scratched AlCrCuFeNi high entropy alloys (HEAs) have been studied by molecular dynamics (MD) simulations, in terms of the scratching forces, atomic strain, atomic displacement, microstructural evolution and dislocation density. The results show that the larger tangential and normal forces and higher friction coefficient take place in AlCrCuFeNi HEA due to its outstanding strength and hardness, and high adhesion and fracture toughness over the pure metal materials. Moreover, the stacking fault energy (SFE) in HEA increases the probability to initiate dislocation and twinning, which is conducive to the formation of complex deformation modes. Compared to the single element metal workpieces, the segregation potency of solutes into twinning boundary (TB) is raised due to the decreasing segregation energy of TB, resulting in the stronger solute effects on improving twinning properties for HEA workpiece. The higher dislocation density and the more activated slipping planes lead to the outstanding plasticity of AlCrCuFeNi HEA. The solute atoms as barriers to hinder the motion of dislocation and the severe lattice distortion to suppress the free slipping of dislocation are significantly stronger obstacles to strengthen HEA. The excellent comprehensive scratching properties of the bulk AlCrCuFeNi HEAs are associated with the combined effects of multiple strengthening mechanisms, such as dislocation strengthening, deformation twinning strengthening as well as solute strengthening. This work provides a basis for further understanding and tailoring SFE in mechanical properties and deformation mechanism of HEAs, which maybe facilitate the design and preparation of new HEAs with high performance.

Comment on ``Dynamic Peierls-Nabarro equations for elastically isotropic crystals''

NASA Astrophysics Data System (ADS)

Markenscoff, Xanthippi

2011-02-01

The paper by Pellegrini [Phys. Rev. BPRBMDO0031-899X10.1103/PhysRevB.81.024101 81, 024101 (2010)] introduces additional “distributional terms” to the displacement of the static field of a dislocation and claims that they are needed so that Weertman's equation for the steady-state motion of the Peierls-Nabarro dislocation be recovered. He also claims that the [Eshelby, Phys. Rev.PHRVAO0031-899X10.1103/PhysRev.90.248 90, 248 (1953)] solution for a moving screw is wrong, a statement with which I disagree. The same [Eshelby, Phys. Rev.PHRVAO0031-899X10.1103/PhysRev.90.248 90, 248 (1953)] solution is also obtained and used by the eminent dislocation scientists Al’shitz and Indenbom in Al’shitz [Sov. Phys. JETP 33, 1240 (1971)] that the author ignores. A key reference in the formulation of the problem as a 3D inclusion with eigenstrain is Willis [J. Mech. Phys. SolidsJMPSA80022-509610.1016/0022-5096(65)90038-4 13, 377 (1965)] who showed that, in the transient fields, the static Eshelby equivalence of dislocations to inclusions (with eigenstrain) does not hold, but only at long times when they tend to the static ones. In this Comment the author provides the fundamental physics of the behavior of a moving Volterra dislocation in nonuniform motion by showing how the singular fields near the moving core are obtained from “first principles” (without solving for the full fields). The limit to the steady-state motion of a Peierls-Nabarro dislocation is also shown how to be obtained from first principles from the Volterra one by taking the appropriate limit, without the need of the additional distributional terms that Pellegrini introduces.

Dislocation imaging for orthopyroxene using an atom-resolved scanning transmission electron microscopy.

PubMed

Kumamoto, Akihito; Kogure, Toshihiro; Raimbourg, Hugues; Ikuhara, Yuichi

2014-11-01

Dislocations, one-dimensional lattice defects, appear as a microscopic phenomenon while they are formed in silicate minerals by macroscopic dynamics of the earth crust such as shear stress. To understand ductile deformation mechanisms of silicates, atomic structures of the dislocations have been examined using transmission electron microscopy (TEM). Among them, it has been proposed that {100}<001> primary slip system of orthopyroxene (Opx) is dissociated into partial dislocations, and a stacking fault with the clinopyroxene (Cpx) structure is formed between the dislocations. This model, however, has not been determined completely due to the complex structures of silicates. Scanning transmission electron microscopy (STEM) has a potential to determine the structure of dislocations with single-atomic column sensitivity, particularly by using high-angle annular dark field (HAADF) and annular bright field (ABF) imaging with a probing aberration corrector.[1] Furthermore, successive analyses from light microscopy to atom-resolved STEM have been achieved by focused ion beam (FIB) sampling techniques.[2] In this study, we examined dislocation arrays at a low-angle grain boundary of ∼1° rotation about the b-axis in natural deformed Opx using a simultaneous acquisition of HAADF/ABF (JEM-ARM200F, JEOL) equipped with 100 mm2 silicon drift detector (SDD) for energy dispersive X-ray spectroscopy (EDS). Figure 1 shows averaged STEM images viewed along the b- axis of Opx extracted from repeating units. HAADF provides the cation-site arrangement, and ABF distinguishes the difference of slightly rotated SiO4 tetrahedron around the a- axis. This is useful to distinguish the change of stacking sequence between the partial dislocations. Two types of stacking faults with Cpx and protopyroxene (Ppx) structures were identified between three partial dislocations. Furthermore, Ca accumulation in M2 (Fe) site around the stacking faults was detected by STEM-EDS. Interestingly, Ca is distributed not only in these stacking faults but also Opx matrix around the faults. jmicro;63/suppl_1/i17/DFU063F1F1DFU063F1Fig. 1. (a) HAADF and (b) ABF of Opx view of [010] direction with inset simulation images and models of its unit cell (a = 0.52, c = 1.83 nm). © The Author 2014. Published by Oxford University Press on behalf of The Japanese Society of Microscopy. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

Static and dynamic properties of incommensurate smectic-A(IC) liquid crystals

NASA Technical Reports Server (NTRS)

Lubensky, T. C.; Ramaswamy, Sriram; Toner, John

1988-01-01

The elasticity, topological defects, and hydrodynamics of the incommensurate smectic A(IC) phase liquid crystals are studied. The phase is characterized by two colinear mass density waves of incommensurate spatial frequency. The elastic free energy is formulated in terms of a displacement field and a phason field. It is found that the topological defects of the system are dislocations with a nonzero phason field and phason field components. A two-dimensional Burgers lattice for these dislocations is introduced. It is shown that the hydrodynamic modes of the phase include first- and second-sound modes whose direction-dependent velocities are identical to those in ordinary smectics.

Application of network methods for understanding evolutionary dynamics in discrete habitats.

PubMed

Greenbaum, Gili; Fefferman, Nina H

2017-06-01

In populations occupying discrete habitat patches, gene flow between habitat patches may form an intricate population structure. In such structures, the evolutionary dynamics resulting from interaction of gene-flow patterns with other evolutionary forces may be exceedingly complex. Several models describing gene flow between discrete habitat patches have been presented in the population-genetics literature; however, these models have usually addressed relatively simple settings of habitable patches and have stopped short of providing general methodologies for addressing nontrivial gene-flow patterns. In the last decades, network theory - a branch of discrete mathematics concerned with complex interactions between discrete elements - has been applied to address several problems in population genetics by modelling gene flow between habitat patches using networks. Here, we present the idea and concepts of modelling complex gene flows in discrete habitats using networks. Our goal is to raise awareness to existing network theory applications in molecular ecology studies, as well as to outline the current and potential contribution of network methods to the understanding of evolutionary dynamics in discrete habitats. We review the main branches of network theory that have been, or that we believe potentially could be, applied to population genetics and molecular ecology research. We address applications to theoretical modelling and to empirical population-genetic studies, and we highlight future directions for extending the integration of network science with molecular ecology. © 2017 John Wiley & Sons Ltd.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hansen, Benjamin L; Bronkhorst, Curt; Beyerlein, Irene

The goal of this work is to formulate a constitutive model for the deformation of metals over a wide range of strain rates. Damage and failure of materials frequently occurs at a variety of deformation rates within the same sample. The present state of the art in single crystal constitutive models relies on thermally-activated models which are believed to become less reliable for problems exceeding strain rates of 10{sup 4} s{sup -1}. This talk presents work in which we extend the applicability of the single crystal model to the strain rate region where dislocation drag is believed to dominate. Themore » elastic model includes effects from volumetric change and pressure sensitive moduli. The plastic model transitions from the low-rate thermally-activated regime to the high-rate drag dominated regime. The direct use of dislocation density as a state parameter gives a measurable physical mechanism to strain hardening. Dislocation densities are separated according to type and given a systematic set of interactions rates adaptable by type. The form of the constitutive model is motivated by previously published dislocation dynamics work which articulated important behaviors unique to high-rate response in fcc systems. The proposed material model incorporates thermal coupling. The hardening model tracks the varying dislocation population with respect to each slip plane and computes the slip resistance based on those values. Comparisons can be made between the responses of single crystals and polycrystals at a variety of strain rates. The material model is fit to copper.« less

In Situ Deformation of Olivine in the Transmission Electron Microscope: from Dislocation Velocity Measurements to Stress-Strain Curves

NASA Astrophysics Data System (ADS)

Bollinger, C.; Idrissi, H.; Boioli, F.; Cordier, P.

2015-12-01

There is a growing consensus to recognize that rheological law established for olivine at high-temperature (ca. >1000°C) fail when extrapolated to low temperatures relevant for the lithospheric mantle. Hence it appears necessary to fit rheological laws against data at low temperatures where olivine tends to become more and more brittle. The usual approach consists in applying confining pressure to inhibit brittleness. Here we propose an innovative approach based on the use of very small samples and numerical modelling. New commercial in situ TEM nanotensile testing equipment recently developed by Hysitron.Inc is combined with weak-beam dark-field TEM diffraction contrast imaging in order to obtain information on the elementary mechanisms controlling the plasticity of olivine: namely glide of [001] screw dislocations. The olivine tensile beams dedicated for in situ TEM nanomechanical testing were produced using microfabrication techniques based on MEMS-type procedures. The testing geometry was designed as to induce maximum resolved shear stresses on the [001](110) slip system. Under tensile loads between 2 and 3 GPa, ductile behaviour was reached with the development and propagation of dislocation loops across the sample allowing to measure the velocity of screw and non-screw dislocations as a function of stress. This information is introduced into a numerical model involving Dislocation Dynamics in order to obtain the stress-strain curves describing the mechanical response of olivine single crystals deformed in tension at room temperature.

Secure Hashing of Dynamic Hand Signatures Using Wavelet-Fourier Compression with BioPhasor Mixing and [InlineEquation not available: see fulltext.] Discretization

NASA Astrophysics Data System (ADS)

Wai Kuan, Yip; Teoh, Andrew B. J.; Ngo, David C. L.

2006-12-01

We introduce a novel method for secure computation of biometric hash on dynamic hand signatures using BioPhasor mixing and[InlineEquation not available: see fulltext.] discretization. The use of BioPhasor as the mixing process provides a one-way transformation that precludes exact recovery of the biometric vector from compromised hashes and stolen tokens. In addition, our user-specific[InlineEquation not available: see fulltext.] discretization acts both as an error correction step as well as a real-to-binary space converter. We also propose a new method of extracting compressed representation of dynamic hand signatures using discrete wavelet transform (DWT) and discrete fourier transform (DFT). Without the conventional use of dynamic time warping, the proposed method avoids storage of user's hand signature template. This is an important consideration for protecting the privacy of the biometric owner. Our results show that the proposed method could produce stable and distinguishable bit strings with equal error rates (EERs) of[InlineEquation not available: see fulltext.] and[InlineEquation not available: see fulltext.] for random and skilled forgeries for stolen token (worst case) scenario, and[InlineEquation not available: see fulltext.] for both forgeries in the genuine token (optimal) scenario.

A discrete mechanics framework for real time virtual surgical simulations with application to virtual laparoscopic nephrectomy.

PubMed

Zhou, Xiangmin; Zhang, Nan; Sha, Desong; Shen, Yunhe; Tamma, Kumar K; Sweet, Robert

2009-01-01

The inability to render realistic soft-tissue behavior in real time has remained a barrier to face and content aspects of validity for many virtual reality surgical training systems. Biophysically based models are not only suitable for training purposes but also for patient-specific clinical applications, physiological modeling and surgical planning. When considering the existing approaches for modeling soft tissue for virtual reality surgical simulation, the computer graphics-based approach lacks predictive capability; the mass-spring model (MSM) based approach lacks biophysically realistic soft-tissue dynamic behavior; and the finite element method (FEM) approaches fail to meet the real-time requirement. The present development stems from physics fundamental thermodynamic first law; for a space discrete dynamic system directly formulates the space discrete but time continuous governing equation with embedded material constitutive relation and results in a discrete mechanics framework which possesses a unique balance between the computational efforts and the physically realistic soft-tissue dynamic behavior. We describe the development of the discrete mechanics framework with focused attention towards a virtual laparoscopic nephrectomy application.

Discrete and continuous dynamics modeling of a mass moving on a flexible structure

NASA Technical Reports Server (NTRS)

Herman, Deborah Ann

1992-01-01

A general discrete methodology for modeling the dynamics of a mass that moves on the surface of a flexible structure is developed. This problem was motivated by the Space Station/Mobile Transporter system. A model reduction approach is developed to make the methodology applicable to large structural systems. To validate the discrete methodology, continuous formulations are also developed. Three different systems are examined: (1) simply-supported beam, (2) free-free beam, and (3) free-free beam with two points of contact between the mass and the flexible beam. In addition to validating the methodology, parametric studies were performed to examine how the system's physical properties affect its dynamics.

A Vertically Lagrangian Finite-Volume Dynamical Core for Global Models

NASA Technical Reports Server (NTRS)

Lin, Shian-Jiann

2003-01-01

A finite-volume dynamical core with a terrain-following Lagrangian control-volume discretization is described. The vertically Lagrangian discretization reduces the dimensionality of the physical problem from three to two with the resulting dynamical system closely resembling that of the shallow water dynamical system. The 2D horizontal-to-Lagrangian-surface transport and dynamical processes are then discretized using the genuinely conservative flux-form semi-Lagrangian algorithm. Time marching is split- explicit, with large-time-step for scalar transport, and small fractional time step for the Lagrangian dynamics, which permits the accurate propagation of fast waves. A mass, momentum, and total energy conserving algorithm is developed for mapping the state variables periodically from the floating Lagrangian control-volume to an Eulerian terrain-following coordinate for dealing with physical parameterizations and to prevent severe distortion of the Lagrangian surfaces. Deterministic baroclinic wave growth tests and long-term integrations using the Held-Suarez forcing are presented. Impact of the monotonicity constraint is discussed.

Evidence for and implications of self-healing pulses of slip in earthquake rupture

USGS Publications Warehouse

Heaton, T.H.

1990-01-01

Dislocation time histories of models derived from waveforms of seven earthquakes are discussed. In each model, dislocation rise times (the duration of slip for a given point on the fault) are found to be short compared to the overall duration of the earthquake (??? 10%). However, in many crack-like numerical models of dynamic rupture, the slip duration at a given point is comparable to the overall duration of the rupture; i.e. slip at a given point continues until information is received that the rupture has stopped propagating. Alternative explanations for the discrepancy between the short slip durations used to model waveforms and the long slip durations inferred from dynamic crack models are: (1) the dislocation models are unable to resolve the relatively slow parts of earthquake slip and have seriously underestimated the dislocations for these earthquakes; (2) earthquakes are composed of a sequence of small-dimension (short duration) events that are separated by locked regions (barriers); (3) rupture occurs in a narrow self-healing pulse of slip that travels along the fault surface. Evidence is discussed that suggests that slip durations are indeed short and that the self-healing slip-pulse model is the most appropriate explanation. A qualitative model is presented that produces self-healing slip pulses. The key feature of the model is the assumption that friction on the fault surface is inversely related to the local slip velocity. The model has the following features: high static strength of materials (kilobar range), low static stress drops (in the range of tens of bars), and relatively low frictional stress during slip (less than several hundreds of bars). It is suggested that the reason that the average dislocation scales with fault length is because large-amplitude slip pulses are difficult to stop and hence tend to propagate large distances. This model may explain why seismicity and ambient stress are low along fault segments that have experienced large earthquakes. It also qualitatively explains why the recurrence time for large earthquakes may be irregular. ?? 1990.

EBSD in Antarctic and Greenland Ice

NASA Astrophysics Data System (ADS)

Weikusat, Ilka; Kuiper, Ernst-Jan; Pennock, Gill; Sepp, Kipfstuhl; Drury, Martyn

2017-04-01

Ice, particularly the extensive amounts found in the polar ice sheets, impacts directly on the global climate by changing the albedo and indirectly by supplying an enormous water reservoir that affects sea level change. The discharge of material into the oceans is partly controlled by the melt excess over snow accumulation, partly by the dynamic flow of ice. In addition to sliding over bedrock, an ice body deforms gravitationally under its own weight. In order to improve our description of this flow, ice microstructure studies are needed that elucidate the dominant deformation and recrystallization mechanisms involved. Deformation of hexagonal ice is highly anisotropic: ice is easily sheared in the basal plane and is about two orders of magnitude harder parallel to the c-axis. As dislocation creep is the dominant deformation mechanism in polar ice this strong anisotropy needs to be understood in terms of dislocation activity. The high anisotropy of the ice crystal is usually ascribed to a particular behaviour of dislocations in ice, namely the extension of dislocations into partials on the basal plane. Analysis of EBSD data can help our understanding of dislocation activity by characterizing subgrain boundary types thus providing a tool for comprehensive dislocation characterization in polar ice. Cryo-EBSD microstructure in combination with light microscopy measurements from ice core material from Antarctica (EPICA-DML deep ice core) and Greenland (NEEM deep ice core) are presented and interpreted regarding substructure identification and characterization. We examined one depth for each ice core (EDML: 656 m, NEEM: 719 m) to obtain the first comparison of slip system activity from the two ice sheets. The subgrain boundary to grain boundary threshold misorientation was taken to be 3-5° (Weikusat et al. 2011). EBSD analyses suggest that a large portion of edge dislocations with slip systems basal gliding on the basal plane were indeed involved in forming subgrain boundaries. However, an almost equal number of tilt subgrain boundaries were measured, involving dislocations gliding on non-basal planes (prism or prism slip). A few subgrain boundaries involving prism edge dislocation glide, as well as boundaries involving basal twist dislocation slip, were also identified. The finding that subgrain boundaries built up by dislocations gliding on non-basal planes are as frequent as those originating from basal plane slip is surprising and has impact on the discussion on rate-controlling processes for the ice flow descriptions of large ice masses with respect to sea-level evolution. Weikusat, I.; Miyamoto, A.; Faria, S. H.; Kipfstuhl, S.; Azuma, N. & Hondoh, T.: Subgrain boundaries in Antarctic ice quantified by X-ray Laue diffraction J. Glaciol., 2011, 57, 85-94

Fixed interval smoothing with discrete measurements.

NASA Technical Reports Server (NTRS)

Bierman, G. J.

1972-01-01

Smoothing equations for a linear continuous dynamic system with linear discrete measurements, derived from the discrete results of Rauch, Tung, and Striebel (1965), (R-T-S), are used to extend, through recursive updating, the previously published results of Bryson and Frazier (1963), (B-F), and yield a modified Bryson and Frazier, (M-B-F), algorithm. A comparison of the (M-B-F) and (R-T-S) algorithms leads to the conclusion that the former is to be preferred because it entails less computation, less storage, and less instability. It is felt that the presented (M-B-F) smoothing algorithm is a practical mechanization and should be of value in smoothing discretely observed dynamic linear systems.

Principles of Discrete Time Mechanics

NASA Astrophysics Data System (ADS)

Jaroszkiewicz, George

2014-04-01

1. Introduction; 2. The physics of discreteness; 3. The road to calculus; 4. Temporal discretization; 5. Discrete time dynamics architecture; 6. Some models; 7. Classical cellular automata; 8. The action sum; 9. Worked examples; 10. Lee's approach to discrete time mechanics; 11. Elliptic billiards; 12. The construction of system functions; 13. The classical discrete time oscillator; 14. Type 2 temporal discretization; 15. Intermission; 16. Discrete time quantum mechanics; 17. The quantized discrete time oscillator; 18. Path integrals; 19. Quantum encoding; 20. Discrete time classical field equations; 21. The discrete time Schrodinger equation; 22. The discrete time Klein-Gordon equation; 23. The discrete time Dirac equation; 24. Discrete time Maxwell's equations; 25. The discrete time Skyrme model; 26. Discrete time quantum field theory; 27. Interacting discrete time scalar fields; 28. Space, time and gravitation; 29. Causality and observation; 30. Concluding remarks; Appendix A. Coherent states; Appendix B. The time-dependent oscillator; Appendix C. Quaternions; Appendix D. Quantum registers; References; Index.

Opening up closure. Semiotics across scales

PubMed

Lemke

2000-01-01

The dynamic emergence of new levels of organization in complex systems is related to the semiotic reorganization of discrete/continuous variety at the level below as continuous/discrete meaning for the level above. In this view both the semiotic and the dynamic closure of system levels is reopened to allow the development and evolution of greater complexity.

Nonlocal continuous models for forced vibration analysis of two- and three-dimensional ensembles of single-walled carbon nanotubes

NASA Astrophysics Data System (ADS)

Kiani, Keivan

2014-06-01

Novel nonlocal discrete and continuous models are proposed for dynamic analysis of two- and three-dimensional ensembles of single-walled carbon nanotubes (SWCNTs). The generated extra van der Waals forces between adjacent SWCNTs due to their lateral motions are evaluated via Lennard-Jones potential function. Using a nonlocal Rayleigh beam model, the discrete and continuous models are developed for both two- and three-dimensional ensembles of SWCNTs acted upon by transverse dynamic loads. The capabilities of the proposed continuous models in capturing the vibration behavior of SWCNTs ensembles are then examined through various numerical simulations. A reasonably good agreement between the results of the continuous models and those of the discrete ones is also reported. The effects of the applied load frequency, intertube spaces, and small-scale parameter on the transverse dynamic responses of both two- and three-dimensional ensembles of SWCNTs are explained. The proposed continuous models would be very useful for dynamic analyses of large populated ensembles of SWCNTs whose discrete models suffer from both computational efforts and labor costs.

General method to find the attractors of discrete dynamic models of biological systems.

PubMed

Gan, Xiao; Albert, Réka

2018-04-01

Analyzing the long-term behaviors (attractors) of dynamic models of biological networks can provide valuable insight. We propose a general method that can find the attractors of multilevel discrete dynamical systems by extending a method that finds the attractors of a Boolean network model. The previous method is based on finding stable motifs, subgraphs whose nodes' states can stabilize on their own. We extend the framework from binary states to any finite discrete levels by creating a virtual node for each level of a multilevel node, and describing each virtual node with a quasi-Boolean function. We then create an expanded representation of the multilevel network, find multilevel stable motifs and oscillating motifs, and identify attractors by successive network reduction. In this way, we find both fixed point attractors and complex attractors. We implemented an algorithm, which we test and validate on representative synthetic networks and on published multilevel models of biological networks. Despite its primary motivation to analyze biological networks, our motif-based method is general and can be applied to any finite discrete dynamical system.

General method to find the attractors of discrete dynamic models of biological systems

NASA Astrophysics Data System (ADS)

Gan, Xiao; Albert, Réka

2018-04-01

Analyzing the long-term behaviors (attractors) of dynamic models of biological networks can provide valuable insight. We propose a general method that can find the attractors of multilevel discrete dynamical systems by extending a method that finds the attractors of a Boolean network model. The previous method is based on finding stable motifs, subgraphs whose nodes' states can stabilize on their own. We extend the framework from binary states to any finite discrete levels by creating a virtual node for each level of a multilevel node, and describing each virtual node with a quasi-Boolean function. We then create an expanded representation of the multilevel network, find multilevel stable motifs and oscillating motifs, and identify attractors by successive network reduction. In this way, we find both fixed point attractors and complex attractors. We implemented an algorithm, which we test and validate on representative synthetic networks and on published multilevel models of biological networks. Despite its primary motivation to analyze biological networks, our motif-based method is general and can be applied to any finite discrete dynamical system.

Kink dynamics in a topological φ4 lattice

NASA Astrophysics Data System (ADS)

Adib, A. B.; Almeida, C. A. S.

2001-09-01

Recently proposed was a discretization for nonlinear Klein-Gordon field theories in which the resulting lattice preserves the topological (Bogomol'nyi) lower bound on the kink energy and, as a consequence, has no Peierls-Nabarro barrier even for large spatial discretizations (h~1.0). It was then suggested that these ``topological discrete systems'' are a natural choice for the numerical study of continuum kink dynamics. Giving particular emphasis to the φ4 theory, we numerically investigate kink-antikink scattering and breather formation in these topological lattices. Our results indicate that, even though these systems are quite accurate for studying free kinks in coarse lattices, for legitimate dynamical kink problems the accuracy is rather restricted to fine lattices (h~0.1). We suggest that this fact is related to the breaking of the Bogomol'nyi bound during the kink-antikink interaction, where the field profile loses its static property as required by the Bogomol'nyi argument. We conclude, therefore, that these lattices are not suitable for the study of more general kink dynamics, since a standard discretization is simpler and has effectively the same accuracy for such resolutions.

Effect of Hot Rolling on the Microstructure and Mechanical Properties of Nitrogen Alloyed Austenitic Stainless Steel

NASA Astrophysics Data System (ADS)

Chenna Krishna, S.; Karthick, N. K.; Jha, Abhay K.; Pant, Bhanu; Cherian, Roy M.

2018-05-01

In the present investigation, the effect of multi-pass hot rolling in the temperature range of 700-1000 °C on the microstructure and mechanical properties of nitrogen alloyed austenitic stainless steel was studied with the aid of optical microscopy, tensile testing and x-ray diffraction measurements. The microstructural changes that occurred in the hot rolled specimens were elongation of grains in rolling direction, nucleation of new grains at the grain boundaries of elongated grains and growth of nucleated grains to form fully recrystallized grains. Elongated grains formed at lower rolling temperature (700-800 °C) due to inadequate strain/temperature for the initiation of dynamic recrystallization. At higher rolling temperature (900-1000 °C), fine grains formed due to dynamic recrystallization. Tensile properties showed strong dependency on the rolling temperature. Tensile strength increased with the decrease in the rolling temperature at the cost of ductility. Maximum strength was observed in samples hot rolled at 700 °C with yield strength of 917 MPa and ductility of 25%. This variation in the tensile properties with the rolling temperature is attributed to changes in the dislocation density and grain structure. The estimated yield strength from the dislocation density, solid solution and grain boundary strengthening closely matched with experimentally determined yield strength confirming the role of dislocation density and grain size in the strengthening.

Effect of Hot Rolling on the Microstructure and Mechanical Properties of Nitrogen Alloyed Austenitic Stainless Steel

NASA Astrophysics Data System (ADS)

Chenna Krishna, S.; Karthick, N. K.; Jha, Abhay K.; Pant, Bhanu; Cherian, Roy M.

2018-04-01

In the present investigation, the effect of multi-pass hot rolling in the temperature range of 700-1000 °C on the microstructure and mechanical properties of nitrogen alloyed austenitic stainless steel was studied with the aid of optical microscopy, tensile testing and x-ray diffraction measurements. The microstructural changes that occurred in the hot rolled specimens were elongation of grains in rolling direction, nucleation of new grains at the grain boundaries of elongated grains and growth of nucleated grains to form fully recrystallized grains. Elongated grains formed at lower rolling temperature (700-800 °C) due to inadequate strain/temperature for the initiation of dynamic recrystallization. At higher rolling temperature (900-1000 °C), fine grains formed due to dynamic recrystallization. Tensile properties showed strong dependency on the rolling temperature. Tensile strength increased with the decrease in the rolling temperature at the cost of ductility. Maximum strength was observed in samples hot rolled at 700 °C with yield strength of 917 MPa and ductility of 25%. This variation in the tensile properties with the rolling temperature is attributed to changes in the dislocation density and grain structure. The estimated yield strength from the dislocation density, solid solution and grain boundary strengthening closely matched with experimentally determined yield strength confirming the role of dislocation density and grain size in the strengthening.

Observability of discretized partial differential equations

NASA Technical Reports Server (NTRS)

Cohn, Stephen E.; Dee, Dick P.

1988-01-01

It is shown that complete observability of the discrete model used to assimilate data from a linear partial differential equation (PDE) system is necessary and sufficient for asymptotic stability of the data assimilation process. The observability theory for discrete systems is reviewed and applied to obtain simple observability tests for discretized constant-coefficient PDEs. Examples are used to show how numerical dispersion can result in discrete dynamics with multiple eigenvalues, thereby detracting from observability.

Disease-induced mortality in density-dependent discrete-time S-I-S epidemic models.

PubMed

Franke, John E; Yakubu, Abdul-Aziz

2008-12-01

The dynamics of simple discrete-time epidemic models without disease-induced mortality are typically characterized by global transcritical bifurcation. We prove that in corresponding models with disease-induced mortality a tiny number of infectious individuals can drive an otherwise persistent population to extinction. Our model with disease-induced mortality supports multiple attractors. In addition, we use a Ricker recruitment function in an SIS model and obtained a three component discrete Hopf (Neimark-Sacker) cycle attractor coexisting with a fixed point attractor. The basin boundaries of the coexisting attractors are fractal in nature, and the example exhibits sensitive dependence of the long-term disease dynamics on initial conditions. Furthermore, we show that in contrast to corresponding models without disease-induced mortality, the disease-free state dynamics do not drive the disease dynamics.

Discrete Adjoint-Based Design Optimization of Unsteady Turbulent Flows on Dynamic Unstructured Grids

NASA Technical Reports Server (NTRS)

Nielsen, Eric J.; Diskin, Boris; Yamaleev, Nail K.

2009-01-01

An adjoint-based methodology for design optimization of unsteady turbulent flows on dynamic unstructured grids is described. The implementation relies on an existing unsteady three-dimensional unstructured grid solver capable of dynamic mesh simulations and discrete adjoint capabilities previously developed for steady flows. The discrete equations for the primal and adjoint systems are presented for the backward-difference family of time-integration schemes on both static and dynamic grids. The consistency of sensitivity derivatives is established via comparisons with complex-variable computations. The current work is believed to be the first verified implementation of an adjoint-based optimization methodology for the true time-dependent formulation of the Navier-Stokes equations in a practical computational code. Large-scale shape optimizations are demonstrated for turbulent flows over a tiltrotor geometry and a simulated aeroelastic motion of a fighter jet.

The effect of grain orientation on nanoindentation behavior of model austenitic alloy Fe-20Cr-25Ni

DOE PAGES

Chen, Tianyi; Tan, Lizhen; Lu, Zizhe; ...

2017-07-26

Instrumented nanoindentation was used in this paper to investigate the hardness, elastic modulus, and creep behavior of an austenitic Fe-20Cr-25Ni model alloy at room temperature, with the indented grain orientation being the variant. The samples indented close to the {111} surfaces exhibited the highest hardness and modulus. However, nanoindentation creep tests showed the greatest tendency for creep in the {111} indented samples, compared with the samples indented close to the {001} and {101} surfaces. Scanning electron microscopy and cross-sectional transmission electron microscopy revealed slip bands and dislocations in all samples. The slip band patterns on the indented surfaces were influencedmore » by the grain orientations. Deformation twinning was observed only under the {001} indented surfaces. Finally, microstructural analysis and molecular dynamics modeling correlated the anisotropic nanoindentation-creep behavior with the different dislocation substructures formed during indentation, which resulted from the dislocation reactions of certain active slip systems that are determined by the indented grain orientations.« less

Plasticity mechanisms in HfN at elevated and room temperature.

PubMed

Vinson, Katherine; Yu, Xiao-Xiang; De Leon, Nicholas; Weinberger, Christopher R; Thompson, Gregory B

2016-10-06

HfN specimens deformed via four-point bend tests at room temperature and at 2300 °C (~0.7 T m ) showed increased plasticity response with temperature. Dynamic diffraction via transmission electron microscopy (TEM) revealed ⟨110⟩{111} as the primary slip system in both temperature regimes and ⟨110⟩{110} to be a secondary slip system activated at elevated temperature. Dislocation line lengths changed from a primarily linear to a curved morphology with increasing temperature suggestive of increased dislocation mobility being responsible for the brittle to ductile temperature transition. First principle generalized stacking fault energy calculations revealed an intrinsic stacking fault (ISF) along ⟨112⟩{111}, which is the partial dislocation direction for slip on these close packed planes. Though B1 structures, such as NaCl and HfC predominately slip on ⟨110⟩{110}, the ISF here is believed to facilitate slip on the {111} planes for this B1 HfN phase.

Effect of irradiation-induced plastic flow localization on ductile crack resistance behavior of a 9%Cr tempered martensitic steel

NASA Astrophysics Data System (ADS)

Chaouadi, R.

2008-01-01

This paper examines the effect of irradiation-induced plastic flow localization on the crack resistance behavior. Tensile and crack resistance measurements were performed on Eurofer-97 that was irradiated at 300 °C to neutron doses ranging between 0.3 and 2.1 dpa. A severe degradation of crack resistance behavior is experimentally established at quasi-static loading, in contradiction with the Charpy impact data and the dynamic crack resistance measurements. This degradation is attributed to the dislocation channel deformation phenomenon. At quasi-static loading rate, scanning electron microscopy observations of the fracture surfaces revealed a significant change of fracture topography, mainly from equiaxed dimples (mode I) to shear dimples (mode I + II). With increasing loading rate, the high peak stresses that develop inside the process zone activate much more dislocation sources resulting in a higher density of cross cutting dislocation channels and therefore an almost unaffected crack resistance. These explanations provide a rational to all experimental observations.

Super-strengthening and stabilizing with carbon nanotube harnessed high density nanotwins in metals by shock loading

PubMed Central

Lin, Dong; Saei, Mojib; Suslov, Sergey; Jin, Shengyu; Cheng, Gary J.

2015-01-01

CNTs reinforced metal composites has great potential due to their superior properties, such as light weight, high strength, low thermal expansion and high thermal conductivity. The current strengthening mechanisms of CNT/metal composite mainly rely on CNTs’ interaction with dislocations and CNT’s intrinsic high strength. Here we demonstrated that laser shock loading the CNT/metal composite results in high density nanotwins, stacking fault, dislocation around the CNT/metal interface. The composites exhibit enhanced strength with excellent stability. The results are interpreted by both molecular dynamics simulation and experiments. It is found the shock wave interaction with CNTs induces a stress field, much higher than the applied shock pressure, surrounding the CNT/metal interface. As a result, nanotwins were nucleated under a shock pressure much lower than the critical values to generate twins in metals. This hybrid unique nanostructure not only enhances the strength, but also stabilize the strength, as the nanotwin boundaries around the CNTs help pin the dislocation movement. PMID:26493533

Remarks on the Particular Behavior in Martensitic Phase Transition in Cu-Based and Ni-Ti Shape Memory Alloys

NASA Astrophysics Data System (ADS)

Torra, Vicenç; Martorell, Ferran; Lovey, Francisco C.; Sade, Marcos

2018-05-01

Many macroscopic behaviors of the martensitic transformations are difficult to explain in the frame of the classical first-order phase transformations, without including the role of point and crystallographic defects (dislocations, stacking faults, interfaces, precipitates). A few major examples are outlined in the present study. First, the elementary reason for thermoelasticity and pseudoelasticity in single crystals of Cu-Zn-Al (β-18R transformation) arises from the interaction of a growing martensite plate with the existing dislocations in the material. Secondly, in Cu-Al-Ni, the twinned hexagonal (γ') martensite produces dislocations inhibiting this transformation and favoring the appearance of 18R in subsequent transformation cycles. Thirdly, single crystals of Cu-Al-Be visualize, via enhanced stress, a transformation primarily to 18R, a structural distortion of the 18R structure, and an additional transformation to another martensitic phase (i.e., 6R) with an increased strain. A dynamic behavior in Ni-Ti is also analyzed, where defects alter the pseudoelastic behavior after cycling.

Analysis of ? twinning via automated atomistic post-processing methods

NASA Astrophysics Data System (ADS)

Barrett, Christopher D.

2017-05-01

? twinning is the most prominent and most studied twin mode in hexagonal close-packed materials. Many works have been devoted to describing its nucleation, growth and interactions with other defects. Despite this, gaps and disagreements remain in the literature regarding some fundamental aspects of the twinning process. A rigorous understanding of the twinning process is imperative because without it higher scale models of plasticity cannot accurately capture deformation in important materials such as Mg, Ti, Zr and Zn. Motivated by this necessity, we have studied ? twinning using molecular dynamics, focusing on automated processing techniques which can extract mechanistic information generalisable to continuum scale deformation. This demonstrates for the first time the automatic identification of twinning dislocation lines and Burgers vectors, and the elasto-plastic decomposition of the deformation gradient inside and around a twin embryo. These results confirm predictions of most authors regarding the dislocation-based twin growth process, while contradicting others who have argued that ? twin growth stems from a shuffling process with no dislocation line.

A computational framework for prime implicants identification in noncoherent dynamic systems.

PubMed

Di Maio, Francesco; Baronchelli, Samuele; Zio, Enrico

2015-01-01

Dynamic reliability methods aim at complementing the capability of traditional static approaches (e.g., event trees [ETs] and fault trees [FTs]) by accounting for the system dynamic behavior and its interactions with the system state transition process. For this, the system dynamics is here described by a time-dependent model that includes the dependencies with the stochastic transition events. In this article, we present a novel computational framework for dynamic reliability analysis whose objectives are i) accounting for discrete stochastic transition events and ii) identifying the prime implicants (PIs) of the dynamic system. The framework entails adopting a multiple-valued logic (MVL) to consider stochastic transitions at discretized times. Then, PIs are originally identified by a differential evolution (DE) algorithm that looks for the optimal MVL solution of a covering problem formulated for MVL accident scenarios. For testing the feasibility of the framework, a dynamic noncoherent system composed of five components that can fail at discretized times has been analyzed, showing the applicability of the framework to practical cases. © 2014 Society for Risk Analysis.

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Audoly, B., E-mail: audoly@lmm.jussieu.fr; Clauvelin, N.; Brun, P.-T.

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. Consistencymore » 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.« less

Biophysical dynamics in disorderly environments.

PubMed

Nelson, David R

2012-01-01

Three areas where time-independent disorder plays a key role in biological dynamics far from equilibrium are reviewed. We first discuss the anomalous localization dynamics that arises when a single species spreads in space and time via diffusion and fluid advection in the presence of frozen heterogeneities in the growth rate. Next we treat the unzipping of double-stranded DNA as a function of force and temperature, a challenge that must be surmounted every time a cell divides. Heterogeneity in the DNA sequence dominates the physics of single-molecule force-extension curves for a broad range of forces upon approaching a sharp unzipping transition. The dynamics of the unzipping fork exhibits anomalous drift and diffusion in a similar range above this transition, with energy barriers that scale as the square root of the genome size. Finally, we describe how activated peptidoglycan strand extension sites, called dislocations in materials science, can mediate the growth of bacterial cell walls. Enzymatically driven circumferential motions of a few dozen of these defects are sufficient to describe the exponential elongation rates observed in experiments on Escherichia coli in a nutrient-rich environment. However, long-range elastic forces transmitted by the peptidoglycan meshwork cause the moving dislocations to interact not only with each other, but also with a disorderly array of frozen, inactivated strand ends.

Discrete Dynamics Lab

NASA Astrophysics Data System (ADS)

Wuensche, Andrew

DDLab is interactive graphics software for creating, visualizing, and analyzing many aspects of Cellular Automata, Random Boolean Networks, and Discrete Dynamical Networks in general and studying their behavior, both from the time-series perspective — space-time patterns, and from the state-space perspective — attractor basins. DDLab is relevant to research, applications, and education in the fields of complexity, self-organization, emergent phenomena, chaos, collision-based computing, neural networks, content addressable memory, genetic regulatory networks, dynamical encryption, generative art and music, and the study of the abstract mathematical/physical/dynamical phenomena in their own right.

Size effects of nano-spaced basal stacking faults on the strength and deformation mechanisms of nanocrystalline pure hcp metals

NASA Astrophysics Data System (ADS)

Wang, Wen; Jiang, Ping; Yuan, Fuping; Wu, Xiaolei

2018-05-01

The size effects of nano-spaced basal stacking faults (SFs) on the tensile strength and deformation mechanisms of nanocrystalline pure cobalt and magnesium have been investigated by a series of large-scale 2D columnar and 3D molecular dynamics simulations. Unlike the strengthening effect of basal SFs on Mg alloys, the nano-spaced basal SFs are observed to have no strengthening effect on the nanocrystalline pure cobalt and magnesium from MD simulations. These observations could be attributed to the following two reasons: (i) Lots of new basal SFs are formed before (for cobalt) or simultaneously with (for magnesium) the other deformation mechanisms (i.e. the formation of twins and the < c + a > edge dislocations) during the tensile deformation; (ii) In hcp alloys, the segregation of alloy elements and impurities at typical interfaces, such as SFs, can stablilise them for enhancing the interactions with dislocation and thus elevating the strength. Without such segregation in pure hcp metals, the < c + a > edge dislocations can cut through the basal SFs although the interactions between the < c + a > dislocations and the pre-existing SFs/newly formed SFs are observed. The nano-spaced basal SFs are also found to have no restriction effect on the formation of deformation twins.

Discrete breathers for a discrete nonlinear Schrödinger ring coupled to a central site.

PubMed

Jason, Peter; Johansson, Magnus

2016-01-01

We examine the existence and properties of certain discrete breathers for a discrete nonlinear Schrödinger model where all but one site are placed in a ring and coupled to the additional central site. The discrete breathers we focus on are stationary solutions mainly localized on one or a few of the ring sites and possibly also the central site. By numerical methods, we trace out and study the continuous families the discrete breathers belong to. Our main result is the discovery of a split bifurcation at a critical value of the coupling between neighboring ring sites. Below this critical value, families form closed loops in a certain parameter space, implying that discrete breathers with and without central-site occupation belong to the same family. Above the split bifurcation the families split up into several separate ones, which bifurcate with solutions with constant ring amplitudes. For symmetry reasons, the families have different properties below the split bifurcation for even and odd numbers of sites. It is also determined under which conditions the discrete breathers are linearly stable. The dynamics of some simpler initial conditions that approximate the discrete breathers are also studied and the parameter regimes where the dynamics remain localized close to the initially excited ring site are related to the linear stability of the exact discrete breathers.

Three-dimensional poor man's Navier-Stokes equation: a discrete dynamical system exhibiting k(-5/3) inertial subrange energy scaling.

PubMed

McDonough, J M

2009-06-01

Outline of the derivation and mathematical and physical interpretations are presented for a discrete dynamical system known as the "poor man's Navier-Stokes equation." Numerical studies demonstrate that velocity fields produced by this dynamical system are similar to those seen in laboratory experiments and in detailed simulations, and they lead to scaling for the turbulence kinetic energy spectrum in accord with Kolmogorov K41 theory.

ADAM: Analysis of Discrete Models of Biological Systems Using Computer Algebra

PubMed Central

2011-01-01

Background Many biological systems are modeled qualitatively with discrete models, such as probabilistic Boolean networks, logical models, Petri nets, and agent-based models, to gain a better understanding of them. The computational complexity to analyze the complete dynamics of these models grows exponentially in the number of variables, which impedes working with complex models. There exist software tools to analyze discrete models, but they either lack the algorithmic functionality to analyze complex models deterministically or they are inaccessible to many users as they require understanding the underlying algorithm and implementation, do not have a graphical user interface, or are hard to install. Efficient analysis methods that are accessible to modelers and easy to use are needed. Results We propose a method for efficiently identifying attractors and introduce the web-based tool Analysis of Dynamic Algebraic Models (ADAM), which provides this and other analysis methods for discrete models. ADAM converts several discrete model types automatically into polynomial dynamical systems and analyzes their dynamics using tools from computer algebra. Specifically, we propose a method to identify attractors of a discrete model that is equivalent to solving a system of polynomial equations, a long-studied problem in computer algebra. Based on extensive experimentation with both discrete models arising in systems biology and randomly generated networks, we found that the algebraic algorithms presented in this manuscript are fast for systems with the structure maintained by most biological systems, namely sparseness and robustness. For a large set of published complex discrete models, ADAM identified the attractors in less than one second. Conclusions Discrete modeling techniques are a useful tool for analyzing complex biological systems and there is a need in the biological community for accessible efficient analysis tools. ADAM provides analysis methods based on mathematical algorithms as a web-based tool for several different input formats, and it makes analysis of complex models accessible to a larger community, as it is platform independent as a web-service and does not require understanding of the underlying mathematics. PMID:21774817

Josephson junction in the quantum mesoscopic electric circuits with charge discreteness

NASA Astrophysics Data System (ADS)

Pahlavani, H.

2018-04-01

A quantum mesoscopic electrical LC-circuit with charge discreteness including a Josephson junction is considered and a nonlinear Hamiltonian that describing the dynamic of such circuit is introduced. The quantum dynamical behavior (persistent current probability) is studied in the charge and phase regimes by numerical solution approaches. The time evolution of charge and current, number-difference and the bosonic phase and also the energy spectrum of a quantum mesoscopic electric LC-circuit with charge discreteness that coupled with a Josephson junction device are investigated. We show the role of the coupling energy and the electrostatic Coulomb energy of the Josephson junction in description of the quantum behavior and the spectral properties of a quantum mesoscopic electrical LC-circuits with charge discreteness.

A Surrogate Technique for Investigating Deterministic Dynamics in Discrete Human Movement.

PubMed

Taylor, Paul G; Small, Michael; Lee, Kwee-Yum; Landeo, Raul; O'Meara, Damien M; Millett, Emma L

2016-10-01

Entropy is an effective tool for investigation of human movement variability. However, before applying entropy, it can be beneficial to employ analyses to confirm that observed data are not solely the result of stochastic processes. This can be achieved by contrasting observed data with that produced using surrogate methods. Unlike continuous movement, no appropriate method has been applied to discrete human movement. This article proposes a novel surrogate method for discrete movement data, outlining the processes for determining its critical values. The proposed technique reliably generated surrogates for discrete joint angle time series, destroying fine-scale dynamics of the observed signal, while maintaining macro structural characteristics. Comparison of entropy estimates indicated observed signals had greater regularity than surrogates and were not only the result of stochastic but also deterministic processes. The proposed surrogate method is both a valid and reliable technique to investigate determinism in other discrete human movement time series.

Hybrid discrete-time neural networks.

PubMed

Cao, Hongjun; Ibarz, Borja

2010-11-13

Hybrid dynamical systems combine evolution equations with state transitions. When the evolution equations are discrete-time (also called map-based), the result is a hybrid discrete-time system. A class of biological neural network models that has recently received some attention falls within this category: map-based neuron models connected by means of fast threshold modulation (FTM). FTM is a connection scheme that aims to mimic the switching dynamics of a neuron subject to synaptic inputs. The dynamic equations of the neuron adopt different forms according to the state (either firing or not firing) and type (excitatory or inhibitory) of their presynaptic neighbours. Therefore, the mathematical model of one such network is a combination of discrete-time evolution equations with transitions between states, constituting a hybrid discrete-time (map-based) neural network. In this paper, we review previous work within the context of these models, exemplifying useful techniques to analyse them. Typical map-based neuron models are low-dimensional and amenable to phase-plane analysis. In bursting models, fast-slow decomposition can be used to reduce dimensionality further, so that the dynamics of a pair of connected neurons can be easily understood. We also discuss a model that includes electrical synapses in addition to chemical synapses with FTM. Furthermore, we describe how master stability functions can predict the stability of synchronized states in these networks. The main results are extended to larger map-based neural networks.

Investigation of mechanical properties and deformation behavior of single-crystal Al-Cu core-shell nanowire generated using non-equilibrium molecular dynamics simulation

NASA Astrophysics Data System (ADS)

Sarkar, Jit

2018-06-01

Molecular dynamics (MD) simulation studies were carried out to generate a cylindrical single-crystal Al-Cu core-shell nanowire and its mechanical properties like yield strength and Young's modulus were evaluated in comparison to a solid aluminum nanowire and hollow copper nanowire which combines to constitute the core-shell structure respectively. The deformation behavior due to changes in the number of Wigner-Seitz defects and dislocations during the entire tensile deformation process was thoroughly studied for the Al-Cu core-shell nanowire. The single-crystal Al-Cu core-shell nanowire shows much higher yield strength and Young's modulus in comparison to the solid aluminum core and hollow copper shell nanowire due to tangling of dislocations caused by lattice mismatch between aluminum and copper. Thus, the Al-Cu core-shell nanowire can be reinforced in different bulk matrix to develop new type of light-weight nanocomposite materials with greatly enhanced material properties.

Mobility and coalescence of stacking fault tetrahedra in Cu

DOE Office of Scientific and Technical Information (OSTI.GOV)

Martínez, Enrique; Uberuaga, Blas P.

Stacking fault tetrahedra (SFTs) are ubiquitous defects in face-centered cubic metals. They are produced during cold work plastic deformation, quenching experiments or under irradiation. From a dislocation point of view, the SFTs are comprised of a set of stair-rod dislocations at the (110) edges of a tetrahedron bounding triangular stacking faults. These defects are extremely stable, increasing their energetic stability as they grow in size. At the sizes visible within transmission electron microscope they appear nearly immobile. Contrary to common belief, we show in this report, using a combination of molecular dynamics and temperature accelerated dynamics, how small SFTs canmore » diffuse by temporarily disrupting their structure through activated thermal events. More over, we demonstrate that the diffusivity of defective SFTs is several orders of magnitude higher than perfect SFTs, and can be even higher than isolated vacancies. Finally, we show how SFTs can coalesce, forming a larger defect in what is a new mechanism for the growth of these omnipresent defects.« less

Mobility and coalescence of stacking fault tetrahedra in Cu

DOE PAGES

Martínez, Enrique; Uberuaga, Blas P.

2015-03-13

Stacking fault tetrahedra (SFTs) are ubiquitous defects in face-centered cubic metals. They are produced during cold work plastic deformation, quenching experiments or under irradiation. From a dislocation point of view, the SFTs are comprised of a set of stair-rod dislocations at the (110) edges of a tetrahedron bounding triangular stacking faults. These defects are extremely stable, increasing their energetic stability as they grow in size. At the sizes visible within transmission electron microscope they appear nearly immobile. Contrary to common belief, we show in this report, using a combination of molecular dynamics and temperature accelerated dynamics, how small SFTs canmore » diffuse by temporarily disrupting their structure through activated thermal events. More over, we demonstrate that the diffusivity of defective SFTs is several orders of magnitude higher than perfect SFTs, and can be even higher than isolated vacancies. Finally, we show how SFTs can coalesce, forming a larger defect in what is a new mechanism for the growth of these omnipresent defects.« less

Mobility and coalescence of stacking fault tetrahedra in Cu

PubMed Central

Martínez, Enrique; Uberuaga, Blas P.

2015-01-01

Stacking fault tetrahedra (SFTs) are ubiquitous defects in face-centered cubic metals. They are produced during cold work plastic deformation, quenching experiments or under irradiation. From a dislocation point of view, the SFTs are comprised of a set of stair-rod dislocations at the (110) edges of a tetrahedron bounding triangular stacking faults. These defects are extremely stable, increasing their energetic stability as they grow in size. At the sizes visible within transmission electron microscope they appear nearly immobile. Contrary to common belief, we show in this report, using a combination of molecular dynamics and temperature accelerated dynamics, how small SFTs can diffuse by temporarily disrupting their structure through activated thermal events. More over, we demonstrate that the diffusivity of defective SFTs is several orders of magnitude higher than perfect SFTs, and can be even higher than isolated vacancies. Finally, we show how SFTs can coalesce, forming a larger defect in what is a new mechanism for the growth of these omnipresent defects. PMID:25765711

In situ observation of shear-driven amorphization in silicon crystals

DOE Office of Scientific and Technical Information (OSTI.GOV)

He, Yang; Zhong, Li; Fan, Feifei

Amorphous materials have attracted great interest in the scientific and technological fields. An amorphous solid usually forms under the externally driven conditions of melt-quenching, irradiation and severe mechanical deformation. However, its dynamic formation process remains elusive. Here we report the in situ atomic-scale observation of dynamic amorphization processes during mechanical straining of nanoscale silicon crystals by high resolution transmission electron microscopy (HRTEM). We observe the shear-driven amorphization (SDA) occurring in a dominant shear band. The SDA involves a sequence of processes starting with the shear-induced diamond-cubic to diamond-hexagonal phase transition that is followed by dislocation nucleation and accumulation in themore » newly formed phase, leading to the formation of amorphous silicon. The SDA formation through diamond-hexagonal phase is rationalized by its structural conformity with the order in the paracrystalline amorphous silicon, which maybe widely applied to diamond-cubic materials. Besides, the activation of SDA is orientation-dependent through the competition between full dislocation nucleation and partial gliding.« less

Return to sport after patellar dislocation or following surgery for patellofemoral instability.

PubMed

Ménétrey, Jacques; Putman, Sophie; Gard, Suzanne

2014-10-01

Patellofemoral instability may occur in a young population as a result of injury during sporting activities. This review focuses on return to sport after one episode of dislocation treated no operatively and as well after surgery for chronic patellofemoral instability. With or without surgery, only two-thirds of patients return to sports at the same level as prior to injury. A high-quality rehabilitation programme using specific exercises is the key for a safe return to sporting activities. To achieve this goal, recovery of muscle strength and dynamic stability of the lower limbs is crucial. The focus should be directed to strengthen the quadriceps muscle and pelvic stabilizers, as well as lateral trunk muscle training. Patient education and regularly performed home exercises are other key factors that can lead to a successful return to sports. The criteria for a safe return to sports include the absence of pain, no effusion, a complete range of motion, almost symmetrical strength, and excellent dynamic stability. Level of evidence IV.

Atomistic Modeling of Diffusion and Phase Transformations in Metals and Alloys

NASA Astrophysics Data System (ADS)

Purja Pun, Ganga Prasad

Dissertation consists of multiple works. The first part is devoted to self-diffusion along dislocation cores in aluminum followed by the development of embedded atom method potentials for Co, NiAl, CoAl and CoNi systems. The last part focuses on martensitic phase transformation (MPT) in Ni xAl1--x and Al xCoyNi1-- x--y alloys. New calculation methods were developed to predict diffusion coefficients in metal as functions of temperature. Self-diffusion along screw and edge dislocations in aluminum was studied by molecular dynamic (MD) simulations. Three types of simulations were performed with and without (intrinsic) pre-existing vacancies and interstitials in the dislocation core. We found that the diffusion along the screw dislocation was dominated by the intrinsic mechanism, whereas the diffusion along the edge dislocation was dominated by the vacancy mechanism. The diffusion along the screw dislocation was found to be significantly faster than the diffusion along the edge dislocation, and the both diffusivities were in reasonable agreement with experimental data. The intrinsic diffusion mechanism can be associated with the formation of dynamic Frenkel pairs, possibly activated by thermal jogs and/or kinks. The simulations show that at high temperatures the dislocation core becomes an effective source/sink of point defects and the effect of pre-existing defects on the core diffusivity diminishes. First and the foremost ingredient needed in all atomistic computer simulations is the description of interaction between atoms. Interatomic potentials for Co, NiAl, CoAl and CoNi systems were developed within the Embedded Atom Method (EAM) formalism. The binary potentials were based on previously developed accurate potentials for pure Ni and pure Al and pure Co developed in this work. The binaries constitute a version of EAM potential of AlCoNi ternary system. The NiAl potential accurately reproduces a variety of physical properties of the B2-NiAl and L12--Ni3Al phases. The potential is expected to be especially suitable for simulations of hetero-phase interfaces and mechanical behavior of NiAl alloys. Apart from properties of the HCP Co, the new Co potential is accurate enough to reproduce several properties of the FCC Co which were not included in the potential fit. It shows good transferability property. The CoAl potential was fitted to the properties of B2-CoAl phase as in the NiAl fitting where as the NiCo potential was fitted to the ab initio formation energies of some imaginary phases and structures. Effect of chemical composition and uniaxial mechanical stresses was studied on the martensitic phase transformation in B2 type Ni-rich NiAl and AlCoNi alloys. The martensitic phase has a tetragonal crystal structure and can contain multiple twins arranged in domains and plates. The twinned martensites were always formed under the uniaxial compression where as the single variant martensites were the results of the uniaxial tension. The transformation was reversible and characterized by a significant temperature hysteresis. The magnitude of the hysteresis depends on the chemical composition and stress.

Compliance matrices for cracked bodies

NASA Technical Reports Server (NTRS)

Ballarini, R.

1986-01-01

An algorithm is developed to construct the compliance matrix for a cracked solid in the integral-equation formulation of two-dimensional linear-elastic fracture mechanics. The integral equation is reduced to a system of algebraic equations for unknown values of the dislocation-density function at discrete points on the interval from -1 to 1, using the numerical procedure described by Gerasoulis (1982). Sample numerical results are presented, and it is suggested that the algorithm is especially useful in cases where iterative solutions are required; e.g., models of fiber-reinforced concrete, rocks, or ceramics where microcracking, fiber bridging, and other nonlinear effects are treated as nonlinear springs along the crack surfaces (Ballarini et al., 1984).

Verifying detailed fluctuation relations for discrete feedback-controlled quantum dynamics

NASA Astrophysics Data System (ADS)

Camati, Patrice A.; Serra, Roberto M.

2018-04-01

Discrete quantum feedback control consists of a managed dynamics according to the information acquired by a previous measurement. Energy fluctuations along such dynamics satisfy generalized fluctuation relations, which are useful tools to study the thermodynamics of systems far away from equilibrium. Due to the practical challenge to assess energy fluctuations in the quantum scenario, the experimental verification of detailed fluctuation relations in the presence of feedback control remains elusive. We present a feasible method to experimentally verify detailed fluctuation relations for discrete feedback control quantum dynamics. Two detailed fluctuation relations are developed and employed. The method is based on a quantum interferometric strategy that allows the verification of fluctuation relations in the presence of feedback control. An analytical example to illustrate the applicability of the method is discussed. The comprehensive technique introduced here can be experimentally implemented at a microscale with the current technology in a variety of experimental platforms.

Improved Discretization of Grounding Lines and Calving Fronts using an Embedded-Boundary Approach in BISICLES

NASA Astrophysics Data System (ADS)

Martin, D. F.; Cornford, S. L.; Schwartz, P.; Bhalla, A.; Johansen, H.; Ng, E.

2017-12-01

Correctly representing grounding line and calving-front dynamics is of fundamental importance in modeling marine ice sheets, since the configuration of these interfaces exerts a controlling influence on the dynamics of the ice sheet. Traditional ice sheet models have struggled to correctly represent these regions without very high spatial resolution. We have developed a front-tracking discretization for grounding lines and calving fronts based on the Chombo embedded-boundary cut-cell framework. This promises better representation of these interfaces vs. a traditional stair-step discretization on Cartesian meshes like those currently used in the block-structured AMR BISICLES code. The dynamic adaptivity of the BISICLES model complements the subgrid-scale discretizations of this scheme, producing a robust approach for tracking the evolution of these interfaces. Also, the fundamental discontinuous nature of flow across grounding lines is respected by mathematically treating it as a material phase change. We present examples of this approach to demonstrate its effectiveness.

Dislocation onset and nearly axial glide in carbon nanotubes under torsion

NASA Astrophysics Data System (ADS)

Zhang, D.-B.; James, R. D.; Dumitricǎ, T.

2009-02-01

The torsional plastic response of single-walled carbon nanotubes is studied with tight-binding objective molecular dynamics. In contrast with plasticity under elongation and bending, a torsionally deformed carbon nanotube can slip along a nearly axial helical path, which introduces a distinct (+1,-1) change in wrapping indexes. The low energy realization occurs without loss in mass via nucleation of a 5-7-7-5 dislocation dipole, followed by glide of 5-7 kinks. The possibility of nearly axial glide is supported by the obtained dependence of the plasticity onset on chirality and handedness and by the presented calculations showing the energetic advantage of the slip path and of the initial glide steps.

Time-dependent stress concentration and microcrack nucleation in TiAl

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yoo, M.H.

1995-07-01

Localized stress evolution associated with the interaction of slip or twinning with an interface is treated by means of a superposition of the {open_quotes}internal loading{close_quotes} of a crystalline subsystem by dynamic dislocation pile-up and the stress relaxation by climb of interfacial dislocations. The peak value of a stress concentration factor depends on both the angular function that includes the effect of mode mixity and the ratio of characteristic times for stress relaxation and internal loading. The available experimental data on orientation and strain-rate dependences of interfacial fracture mode in polysynthetically twinned TiAl crystals are discussed in view of the theoreticalmore » concepts presented in this paper.« less

1/f noise and plastic deformation

NASA Astrophysics Data System (ADS)

Laurson, Lasse

2006-11-01

There is increasing evidence from experiments that plastic deformation in the micro- and meso- scopic scales is an intermittent and heterogeneous process, consisting of avalanches of dislocation activity with a power law distribution of sizes. This has been also discovered in many simulation studies of simplified models. In addition to direct studies of the avalanche statistics, interesting information about the dynamics of the system can be obtained by studying the spectral proper- ties of some associated time series, such as the acoustic emission amplitude in an experiment. We discuss the generic aspects concerning the power spectra of such signals, e.g. the possibility of relating the exponent of the power spectrum to the avalanche exponents of the (dislocation) system.

Postoperative Therapy for Chronic Thumb Carpometacarpal (CMC) Joint Dislocation.

PubMed

Wollstein, Ronit; Michael, Dafna; Harel, Hani

2016-01-01

Surgical arthroplasty of thumb carpometacarpal (CMC) joint osteoarthritis is commonly performed. Postoperative therapeutic protocols aim to improve range of motion and function of the revised thumb. We describe a case in which the thumb CMC joint had been chronically dislocated before surgery, with shortening of the soft-tissue dynamic and static stabilizers of the joint. The postoperative protocol addressed the soft tissues using splinting and exercises aimed at lengthening and strengthening these structures, with good results. It may be beneficial to evaluate soft-tissue tension and the pattern of thumb use after surgery for thumb CMC joint osteoarthritis to improve postoperative functional results. Copyright © 2016 by the American Occupational Therapy Association, Inc.

Theory of the deformation of aligned polyethylene.

PubMed

Hammad, A; Swinburne, T D; Hasan, H; Del Rosso, S; Iannucci, L; Sutton, A P

2015-08-08

Solitons are proposed as the agents of plastic and viscoelastic deformation in aligned polyethylene. Interactions between straight, parallel molecules are mapped rigorously onto the Frenkel-Kontorova model. It is shown that these molecular interactions distribute an applied load between molecules, with a characteristic transfer length equal to the soliton width. Load transfer leads to the introduction of tensile and compressive solitons at the chain ends to mark the onset of plasticity at a well-defined yield stress, which is much less than the theoretical pull-out stress. Interaction energies between solitons and an equation of motion for solitons are derived. The equation of motion is based on Langevin dynamics and the fluctuation-dissipation theorem and it leads to the rigorous definition of an effective mass for solitons. It forms the basis of a soliton dynamics in direct analogy to dislocation dynamics. Close parallels are drawn between solitons in aligned polymers and dislocations in crystals, including the configurational force on a soliton. The origins of the strain rate and temperature dependencies of the viscoelastic behaviour are discussed in terms of the formation energy of solitons. A failure mechanism is proposed involving soliton condensation under a tensile load.

Detection of plasticity mechanisms in an energetic molecular crystal through shock-like 3D unidirectional compressions: A Molecular Dynamics study

NASA Astrophysics Data System (ADS)

Lafourcade, Paul; Denoual, Christophe; Maillet, Jean-Bernard

2017-06-01

TATB crystal structure consists in graphitic-like sheets arranged in the a-b plane where a, b and c define the edge vectors of the unit cell. This type of stacking provides the TATB monocrystal very anisotropic physical, chemical and mechanical properties. In order to explore which mechanisms are involved in TATB plasticity, we use a Molecular Dynamics code in which the overall deformation is prescribed as a function of time, for any deformation path. Furthermore, a computation of the Green-Lagrange strain tensor is proposed, which helps reveal various defects and plasticity mechanisms. Through prescribed large strain of shock-like deformations, a three-dimensional characterization of TATB monocrystal yield stress has been obtained, confirming the very anisotropic behavior of this energetic material. Various plasticity mechanisms are triggered during these simulations, including counter intuitive defects onset such as gliding along transveral planes containing perfect dislocations and twinning. Gliding in the a-b plane occurs systematically and does not lead to significant plastic behavior, in accordance with a previous study on dislocation core structures for this plane, based on a coupling between the Peierls-Nabarro-Galerkin method and Molecular Dynamics simulations.

Complex discrete dynamics from simple continuous population models.

PubMed

Gamarra, Javier G P; Solé, Ricard V

2002-05-01

Nonoverlapping generations have been classically modelled as difference equations in order to account for the discrete nature of reproductive events. However, other events such as resource consumption or mortality are continuous and take place in the within-generation time. We have realistically assumed a hybrid ODE bidimensional model of resources and consumers with discrete events for reproduction. Numerical and analytical approaches showed that the resulting dynamics resembles a Ricker map, including the doubling route to chaos. Stochastic simulations with a handling-time parameter for indirect competition of juveniles may affect the qualitative behaviour of the model.

Multiple coupled landscapes and non-adiabatic dynamics with applications to self-activating genes.

PubMed

Chen, Cong; Zhang, Kun; Feng, Haidong; Sasai, Masaki; Wang, Jin

2015-11-21

Many physical, chemical and biochemical systems (e.g. electronic dynamics and gene regulatory networks) are governed by continuous stochastic processes (e.g. electron dynamics on a particular electronic energy surface and protein (gene product) synthesis) coupled with discrete processes (e.g. hopping among different electronic energy surfaces and on and off switching of genes). One can also think of the underlying dynamics as the continuous motion on a particular landscape and discrete hoppings among different landscapes. The main difference of such systems from the intra-landscape dynamics alone is the emergence of the timescale involved in transitions among different landscapes in addition to the timescale involved in a particular landscape. The adiabatic limit when inter-landscape hoppings are fast compared to continuous intra-landscape dynamics has been studied both analytically and numerically, but the analytical treatment of the non-adiabatic regime where the inter-landscape hoppings are slow or comparable to continuous intra-landscape dynamics remains challenging. In this study, we show that there exists mathematical mapping of the dynamics on 2(N) discretely coupled N continuous dimensional landscapes onto one single landscape in 2N dimensional extended continuous space. On this 2N dimensional landscape, eddy current emerges as a sign of non-equilibrium non-adiabatic dynamics and plays an important role in system evolution. Many interesting physical effects such as the enhancement of fluctuations, irreversibility, dissipation and optimal kinetics emerge due to non-adiabaticity manifested by the eddy current illustrated for an N = 1 self-activator. We further generalize our theory to the N-gene network with multiple binding sites and multiple synthesis rates for discretely coupled non-equilibrium stochastic physical and biological systems.

Cross Coursing in Mathematics: Physical Modelling in Differential Equations Crossing to Discrete Dynamical Systems

ERIC Educational Resources Information Center

Winkel, Brian

2012-01-01

We give an example of cross coursing in which a subject or approach in one course in undergraduate mathematics is used in a completely different course. This situation crosses falling body modelling in an upper level differential equations course into a modest discrete dynamical systems unit of a first-year mathematics course. (Contains 1 figure.)

Migrating Professional Knowledge: Progressions, Regressions, and Dislocations

ERIC Educational Resources Information Center

Slade, Bonnie L.

2015-01-01

Drawing on practice-based learning theory, this chapter examines issues pertaining to the deskilling of immigrant professionals in Canada. It argues that adult educators need to have an awareness of transnational migration dynamics and work in meaningful ways to keep immigrant professionals connected to professional knowledge practices.

INTERDISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY: Estimating Topology of Discrete Dynamical Networks

NASA Astrophysics Data System (ADS)

Guo, Shu-Juan; Fu, Xin-Chu

2010-07-01

In this paper, by applying Lasalle's invariance principle and some results about the trace of a matrix, we propose a method for estimating the topological structure of a discrete dynamical network based on the dynamical evolution of the network. The network concerned can be directed or undirected, weighted or unweighted, and the local dynamics of each node can be nonidentical. The connections among the nodes can be all unknown or partially known. Finally, two examples, including a Hénon map and a central network, are illustrated to verify the theoretical results.

On discrete control of nonlinear systems with applications to robotics

NASA Technical Reports Server (NTRS)

Eslami, Mansour

1989-01-01

Much progress has been reported in the areas of modeling and control of nonlinear dynamic systems in a continuous-time framework. From implementation point of view, however, it is essential to study these nonlinear systems directly in a discrete setting that is amenable for interfacing with digital computers. But to develop discrete models and discrete controllers for a nonlinear system such as robot is a nontrivial task. Robot is also inherently a variable-inertia dynamic system involving additional complications. Not only the computer-oriented models of these systems must satisfy the usual requirements for such models, but these must also be compatible with the inherent capabilities of computers and must preserve the fundamental physical characteristics of continuous-time systems such as the conservation of energy and/or momentum. Preliminary issues regarding discrete systems in general and discrete models of a typical industrial robot that is developed with full consideration of the principle of conservation of energy are presented. Some research on the pertinent tactile information processing is reviewed. Finally, system control methods and how to integrate these issues in order to complete the task of discrete control of a robot manipulator are also reviewed.

Nonlinear wave propagation in discrete and continuous systems

NASA Astrophysics Data System (ADS)

Rothos, V. M.

2016-09-01

In this review we try to capture some of the recent excitement induced by a large volume of theoretical and computational studies addressing nonlinear Schrödinger models (discrete and continuous) and the localized structures that they support. We focus on some prototypical structures, namely the breather solutions and solitary waves. In particular, we investigate the bifurcation of travelling wave solution in Discrete NLS system applying dynamical systems methods. Next, we examine the combined effects of cubic and quintic terms of the long range type in the dynamics of a double well potential. The relevant bifurcations, the stability of the branches and their dynamical implications are examined both in the reduced (ODE) and in the full (PDE) setting. We also offer an outlook on interesting possibilities for future work on this theme.

Adaptive critic designs for discrete-time zero-sum games with application to H(infinity) control.

PubMed

Al-Tamimi, Asma; Abu-Khalaf, Murad; Lewis, Frank L

2007-02-01

In this correspondence, adaptive critic approximate dynamic programming designs are derived to solve the discrete-time zero-sum game in which the state and action spaces are continuous. This results in a forward-in-time reinforcement learning algorithm that converges to the Nash equilibrium of the corresponding zero-sum game. The results in this correspondence can be thought of as a way to solve the Riccati equation of the well-known discrete-time H(infinity) optimal control problem forward in time. Two schemes are presented, namely: 1) a heuristic dynamic programming and 2) a dual-heuristic dynamic programming, to solve for the value function and the costate of the game, respectively. An H(infinity) autopilot design for an F-16 aircraft is presented to illustrate the results.

Stability analysis of the Euler discretization for SIR epidemic model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Suryanto, Agus

2014-06-19

In this paper we consider a discrete SIR epidemic model obtained by the Euler method. For that discrete model, existence of disease free equilibrium and endemic equilibrium is established. Sufficient conditions on the local asymptotical stability of both disease free equilibrium and endemic equilibrium are also derived. It is found that the local asymptotical stability of the existing equilibrium is achieved only for a small time step size h. If h is further increased and passes the critical value, then both equilibriums will lose their stability. Our numerical simulations show that a complex dynamical behavior such as bifurcation or chaosmore » phenomenon will appear for relatively large h. Both analytical and numerical results show that the discrete SIR model has a richer dynamical behavior than its continuous counterpart.« less

The strain path dependence of plastic deformation response of AA5754: Experiment and modeling

NASA Astrophysics Data System (ADS)

Pham, Minh-Son; Hu, Lin; Iadicola, Mark; Creuziger, Adam; Rollett, Anthony D.

2013-12-01

This work presents modeling of experiments on a balanced biaxial (BB) pre-strained AA5754 alloy, subsequently reloaded uniaxially along the rolling direction and transverse direction. The material exhibits a complex plastic deformation response during the change in strain path due to 1) crystallographic texture, 2) aging (interactions between dislocations and Mg atoms) and 3) recovery (annihilation and re-arrangement of dislocations). With a BB prestrain of about 5 %, the aging process is dominant, and the yield strength for uniaxially deformed samples is observed to be higher than the flow stress during BB straining. The strain hardening rate after changing path is, however, lower than that for pre-straining. Higher degrees of pre-straining make the dynamic recovery more active. The dynamic recovery at higher strain levels compensates for the aging effect, and results in: 1) a reduction of the yield strength, and 2) an increase in the hardening rate of re-strained specimens along other directions. The yield strength of deformed samples is further reduced if these samples are left at room temperature to let static recovery occur. The synergistic influences of texture condition, aging and recovery processes on the material response make the modeling of strain path dependence of mechanical behavior of AA5754 challenging. In this study, the influence of crystallographic texture is taken into account by incorporating the latent hardening into a visco-plastic self-consistent model. Different strengths of dislocation glide interaction models in 24 slip systems are used to represent the latent hardening. Moreover, the aging and recovery effects are also included into the latent hardening model by considering strong interactions between dislocations and dissolved atom Mg and the microstructural evolution. These microstructural considerations provide a powerful capability to successfully describe the strain path dependence of plastic deformation behavior of AA5754.

Mechanism of Dynamic Strain Aging in a Niobium-Stabilized Austenitic Stainless Steel

NASA Astrophysics Data System (ADS)

Zhou, Hongwei; Bai, Fengmei; Yang, Lei; Wei, Hailian; Chen, Yan; Peng, Guosheng; He, Yizhu

2018-04-01

Dynamic strain aging (DSA) behavior of a niobium (Nb)-stabilized austenitic stainless steel (TP347H) was studied from room temperature (RT) to 973 K via tensile testing, transmission electron microscopy (TEM), and internal friction (IF) measurements. The DSA effect is nearly negligible from 573 K to 673 K, and it becomes significant at temperatures between 773 K and 873 K with strain rates of 3 × 10-3 s-1, 8 × 10-4 s-1, and 8 × 10-5 s-1, respectively. The results indicate that a dislocation planar slip is dominant in the strong DSA regime. The Snoek-like peak located at 625 K is highly sensitive to the diffusion of free carbon (C) atoms in solid solution. C-Nb octahedrons are formed by C chemical affinity to substitutional Nb solute atoms. Octahedron structure is very stable and captures most free C atoms and inhibits DSA at low tensile test temperatures of 573 K to 673 K. At high test temperatures in the range from 773 K to 873 K, C-Nb octahedrons break up and release free C and Nb atoms, resulting in the stronger Snoek-like peak. The interaction between C atoms and dislocations is responsible for DSA at low temperatures ranging from 573 K to 673 K. At higher temperature of 773 K to 873 K, the Cr and Nb atoms lock the dislocations, and this formation contributes to DSA.

Discrete Time McKean–Vlasov Control Problem: A Dynamic Programming Approach

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pham, Huyên, E-mail: pham@math.univ-paris-diderot.fr; Wei, Xiaoli, E-mail: tyswxl@gmail.com

We consider the stochastic optimal control problem of nonlinear mean-field systems in discrete time. We reformulate the problem into a deterministic control problem with marginal distribution as controlled state variable, and prove that dynamic programming principle holds in its general form. We apply our method for solving explicitly the mean-variance portfolio selection and the multivariate linear-quadratic McKean–Vlasov control problem.

Disturbances and Dislocations: Understanding Teaching and Learning Experiences in Australian Aboriginal Music.

ERIC Educational Resources Information Center

Mackinlay, Elizabeth

2001-01-01

A White Australian professor of a class on Indigenous women's dance has her Aboriginal sister-in-law conduct workshops on Indigenous dance. The classroom dynamics resulting from the complex power relationships (teacher as White woman, Aboriginal family member, and students) disturbs Western paradigms. The responsibility of "safely…

Non-Singular Dislocation Elastic Fields and Linear Elastic Fracture Mechanics

NASA Astrophysics Data System (ADS)

Korsunsky, Alexander M.

2010-03-01

One of the hallmarks of the traditional linear elastic fracture mechanics (LEFM) is the presence of an (integrable) inverse square root singularity of strains and stresses in the vicinity of the crack tip. It is the presence of this singularity that necessitates the introduction of the concepts of stress intensity factor (and its critical value, the fracture toughness) and the energy release rate (and material toughness). This gives rise to the Griffith theory of strength that includes, apart from applied stresses, the considerations of defect size and geometry. A highly successful framework for the solution of crack problems, particularly in the two-dimensional case, due to Muskhelishvili (1953), Bilby and Eshelby (1968) and others, relies on the mathematical concept of dislocation. Special analytical and numerical methods of dealing with the characteristic 1/r (Cauchy) singularity occupy a prominent place within this theory. Recently, in a different context of dislocation dynamics simulations, Cai et al. (2006) proposed a novel means of removing the singularity associated with the dislocation core, by introducing a blunting radius parameter a into the expressions for elastic fields. Here, using the example of two-dimensional elasticity, we demonstrate how the adoption of the similar mathematically expedient tool leads naturally to a non-singular formulation of fracture mechanics problems. This opens an efficient means of treating a variety of crack problems.

The evolution of machining-induced surface of single-crystal FCC copper via nanoindentation

NASA Astrophysics Data System (ADS)

Zhang, Lin; Huang, Hu; Zhao, Hongwei; Ma, Zhichao; Yang, Yihan; Hu, Xiaoli

2013-05-01

The physical properties of the machining-induced new surface depend on the performance of the initial defect surface and deformed layer in the subsurface of the bulk material. In this paper, three-dimensional molecular dynamics simulations of nanoindentation are preformed on the single-point diamond turning surface of single-crystal copper comparing with that of pristine single-crystal face-centered cubic copper. The simulation results indicate that the nucleation of dislocations in the nanoindentation test on the machining-induced surface and pristine single-crystal copper is different. The dislocation embryos are gradually developed from the sites of homogeneous random nucleation around the indenter in the pristine single-crystal specimen, while the dislocation embryos derived from the vacancy-related defects are distributed in the damage layer of the subsurface beneath the machining-induced surface. The results show that the hardness of the machining-induced surface is softer than that of pristine single-crystal copper. Then, the nanocutting simulations are performed along different crystal orientations on the same crystal surface. It is shown that the crystal orientation directly influences the dislocation formation and distribution of the machining-induced surface. The crystal orientation of nanocutting is further verified to affect both residual defect generations and their propagation directions which are important in assessing the change of mechanical properties, such as hardness and Young's modulus, after nanocutting process.

Microstructures and Mechanical Properties of NiTiFeAlCu High-Entropy Alloys with Exceptional Nano-precipitates

NASA Astrophysics Data System (ADS)

Zhang, Yanqiu; Wang, Sibing; Jiang, Shuyong; Zhu, Xiaoming; Sun, Dong

2017-01-01

Three novel NiTiFeAlCu high-entropy alloys, which consist of nano-precipitates with face-centered cubic structure and matrix with body-centered cubic structure, were fabricated to investigate microstructures and mechanical properties. With the increase in Ni and Ti contents, the strength of NiTiFeAlCu alloy is enhanced, while the plasticity of NiTiFeAlCu alloy is lowered. Plenty of dislocations can be observed in the Ni32Ti32Fe12Al12Cu12 high-entropy alloy. The size of nano-precipitates decreases with the increase in Ni and Ti contents, while lattice distortion becomes more and more severe with the increase in Ni and Ti contents. The existence of nano-precipitates, dislocations and lattice distortion is responsible for the increase in the strength of NiTiFeAlCu alloy, but it has an adverse influence on the plasticity of NiTiFeAlCu alloy. Ni20Ti20Fe20Al20Cu20 alloy exhibits the substantial ability of plastic deformation and a characteristic of steady flow at 850 and 1000 °C. This phenomenon is attributed to a competition between the increase in the dislocation density induced by plastic strain and the decrease in the dislocation density due to the dynamic recrystallization.

From Classical to Quantum: New Canonical Tools for the Dynamics of Gravity

NASA Astrophysics Data System (ADS)

Höhn, P. A.

2012-05-01

In a gravitational context, canonical methods offer an intuitive picture of the dynamics and simplify an identification of the degrees of freedom. Nevertheless, extracting dynamical information from background independent approaches to quantum gravity is a highly non-trivial challenge. In this thesis, the conundrum of (quantum) gravitational dynamics is approached from two different directions by means of new canonical tools. This thesis is accordingly divided into two parts: In the first part, a general canonical formalism for discrete systems featuring a variational action principle is developed which is equivalent to the covariant formulation following directly from the action. This formalism can handle evolving phase spaces and is thus appropriate for describing evolving lattices. Attention will be devoted to a characterization of the constraints, symmetries and degrees of freedom appearing in such discrete systems which, in the case of evolving phase spaces, is time step dependent. The advantage of this formalism is that it does not depend on the particular discretization and, hence, is suitable for coarse graining procedures. This formalism is applicable to discrete mechanics, lattice field theories and discrete gravity models---underlying some approaches to quantum gravity---and, furthermore, may prove useful for numerical imple mentations. For concreteness, these new tools are employed to formulate Regge Calculus canonically as a theory of the dynamics of discrete hypersurfaces in discrete spacetimes, thereby removing a longstanding obstacle to connecting covariant simplicial gravity models with canonical frameworks. This result is interesting in view of several background independent approaches to quantum gravity. In addition, perturbative expansions around symmetric background solutions of Regge Calculus are studied up to second order. Background gauge modes generically become propagating at second order as a consequence of a symmetry breaking. In the second part of this thesis, the paradigm of relational dynamics is considered. Dynamical observables in gravity are relational. Unfortunately, their construction and evaluation is notoriously difficult, especially in the quantum theory. An effective canonical framework is devised which permits to evaluate the semiclassical relational dynamics of constrained quantum systems by sidestepping technical problems associated with explicit constructions of physical Hilbert spaces. This effective approach is well-geared for addressing the concept of relational evolution in general quantum cosmological models since it (i) allows to depart from idealized relational `clock references’ and, instead, to employ generic degrees of freedom as imperfect relational `clocks’, (ii) enables one to systematically switch between different such `clocks’ and (iii) yields a consistent (temporally) local time evolution with transient observables so long as semiclassicality holds. These techniques are illustrated by toy models and, finally, are applied to a non-integrable cosmological model. It is argued that relational evolution is generically only a transient and semiclassical phenomenon

Dislocation loop formation by swift heavy ion irradiation of metals.

PubMed

Khara, Galvin S; Murphy, Samuel T; Duffy, Dorothy M

2017-07-19

A coupled two-temperature, molecular dynamics methodology is used to simulate the structural evolution of bcc metals (Fe and W) and fcc metals (Cu and Ni) following irradiation by swift heavy ions. Electronic temperature dependent electronic specific heat capacities and electron-phonon coupling strengths are used to capture the full effects of the variation in the electronic density of states. Tungsten is found to be significantly more resistant to damage than iron, due both to the higher melting temperature and the higher thermal conductivity. Very interesting defect structures, quite different from defects formed in cascades, are found to be created by swift heavy ion irradiation in the bcc metals. Isolated vacancies form a halo around elongated interstitial dislocation loops that are oriented along the ion path. Such configurations are formed by rapid recrystallization of the molten cylindrical region that is created by the energetic ion. Vacancies are created at the recrystallization front, resulting in excess atoms at the core which form interstitial dislocation loops on completion of crystallization. These unique defect structures could, potentially, be used to create metal films with superior mechanical properties and interesting nanostructures.

Dislocation loop formation by swift heavy ion irradiation of metals

NASA Astrophysics Data System (ADS)

Khara, Galvin S.; Murphy, Samuel T.; Duffy, Dorothy M.

2017-07-01

A coupled two-temperature, molecular dynamics methodology is used to simulate the structural evolution of bcc metals (Fe and W) and fcc metals (Cu and Ni) following irradiation by swift heavy ions. Electronic temperature dependent electronic specific heat capacities and electron-phonon coupling strengths are used to capture the full effects of the variation in the electronic density of states. Tungsten is found to be significantly more resistant to damage than iron, due both to the higher melting temperature and the higher thermal conductivity. Very interesting defect structures, quite different from defects formed in cascades, are found to be created by swift heavy ion irradiation in the bcc metals. Isolated vacancies form a halo around elongated interstitial dislocation loops that are oriented along the ion path. Such configurations are formed by rapid recrystallization of the molten cylindrical region that is created by the energetic ion. Vacancies are created at the recrystallization front, resulting in excess atoms at the core which form interstitial dislocation loops on completion of crystallization. These unique defect structures could, potentially, be used to create metal films with superior mechanical properties and interesting nanostructures.

A Continuum-Atomistic Analysis of Transgranular Crack Propagation in Aluminum

NASA Technical Reports Server (NTRS)

Yamakov, V.; Saether, E.; Glaessgen, E.

2009-01-01

A concurrent multiscale modeling methodology that embeds a molecular dynamics (MD) region within a finite element (FEM) domain is used to study plastic processes at a crack tip in a single crystal of aluminum. The case of mode I loading is studied. A transition from deformation twinning to full dislocation emission from the crack tip is found when the crack plane is rotated around the [111] crystallographic axis. When the crack plane normal coincides with the [112] twinning direction, the crack propagates through a twinning mechanism. When the crack plane normal coincides with the [011] slip direction, the crack propagates through the emission of full dislocations. In intermediate orientations, a transition from full dislocation emission to twinning is found to occur with an increase in the stress intensity at the crack tip. This finding confirms the suggestion that the very high strain rates, inherently present in MD simulations, which produce higher stress intensities at the crack tip, over-predict the tendency for deformation twinning compared to experiments. The present study, therefore, aims to develop a more realistic and accurate predictive modeling of fracture processes.

Atomic study of effects of crystal structure and temperature on structural evolution of Au nanowires under torsion

NASA Astrophysics Data System (ADS)

Wu, Cheng-Da; Tsai, Hsing-Wei

2018-06-01

The effect of temperature on the structural evolution of nanocrystalline (NC) and single-crystalline (SC) Au nanowires (NWs) under torsional deformation is studied using molecular dynamics simulations based on the many-body embedded-atom potential. The effect is investigated using common neighbor analysis and discussed in terms of shear strain distribution and atomic flow field. The simulation results show that deformation for NC NWs is mainly driven by the nucleation and propagation of dislocations and the gliding of grain boundaries (GBs) and that for SC NWs is mainly driven by dislocations and the formation of disordered structures. Dislocations for NC and SC NWs easily nucleate at GBs and free surfaces, respectively. For NC NWs, torsional buckling occurs easily at GBs with large gliding. SC NWs have a more uniform and larger elastic deformation under torsion compared to that for NC NWs due to the former's lack of grains. SC NWs have a long period of elastic deformation transforming into plastic deformation. Increasing temperature facilitates stress transmission throughout NWs.

Analysis of Dislocation Emission during Microvoid Growth in Ductile Metals

NASA Astrophysics Data System (ADS)

Belak, James; Rudd, Robert E.

2001-03-01

Fracture in ductile metals occurs through the nucleation and growth of microscopic voids. This talk focuses on the initial stage when dislocations are first emitted from the void surface. The model system consists of a spherical void in an otherwise perfect crystal under triaxial tension. The stress field is calculated using continuum techniques, both finite element and analytic forms due to Eshelby, and compared with large-scale molecular dynamics (MD) simulation. The stress field is used to derive a criterion for dislocation nucleation on the glide planes intersecting the void surface. The critical resolved shear stress and the unstable stacking fault energy for the strain at the surface are used to compare to the critical stress for void growth in the MD simulations. Acknowledgement: This work was performed under the auspices of the US Dept. of Energy at the University of California/Lawrence Livermore National Laboratory under contract no. W-7405-Eng-48. [1] J. Belak, "On the nucleation and growth of voids at high strain-rates," J. Comp.-Aided Mater. Design 5, 193 (1998).

A Stochastic Dynamic Programming Model With Fuzzy Storage States Applied to Reservoir Operation Optimization

NASA Astrophysics Data System (ADS)

Mousavi, Seyed Jamshid; Mahdizadeh, Kourosh; Afshar, Abbas

2004-08-01

Application of stochastic dynamic programming (SDP) models to reservoir optimization calls for state variables discretization. As an important variable discretization of reservoir storage volume has a pronounced effect on the computational efforts. The error caused by storage volume discretization is examined by considering it as a fuzzy state variable. In this approach, the point-to-point transitions between storage volumes at the beginning and end of each period are replaced by transitions between storage intervals. This is achieved by using fuzzy arithmetic operations with fuzzy numbers. In this approach, instead of aggregating single-valued crisp numbers, the membership functions of fuzzy numbers are combined. Running a simulated model with optimal release policies derived from fuzzy and non-fuzzy SDP models shows that a fuzzy SDP with a coarse discretization scheme performs as well as a classical SDP having much finer discretized space. It is believed that this advantage in the fuzzy SDP model is due to the smooth transitions between storage intervals which benefit from soft boundaries.

Penetrative Internal Oxidation from Alloy 690 Surfaces and Stress Corrosion Crack Walls during Exposure to PWR Primary Water

NASA Astrophysics Data System (ADS)

Olszta, Matthew J.; Schreiber, Daniel K.; Thomas, Larry E.; Bruemmer, Stephen M.

Analytical electron microscopy and three-dimensional atom probe tomography (ATP) examinations of surface and near-surface oxidation have been performed on Ni-30%Cr alloy 690 materials after exposure to high-temperature, simulated PWR primary water. The oxidation nanostructures have been characterized at crack walls after stress-corrosion crack growth tests and at polished surfaces of unstressed specimens for the same alloys. Localized oxidation was discovered for both crack walls and surfaces as continuous filaments (typically <10 nm in diameter) extending from the water interface into the alloy 690 matrix reaching depths of 500 nm. These filaments consisted of discrete, plate-shaped Cr2O3 particles surrounded by a distribution of nanocrystalline, rock-salt (Ni-Cr-Fe) oxide. The oxide-containing filament depth was found to increase with exposure time and, at longer times, the filaments became very dense at the surface leaving only isolated islands of metal. Individual dislocations were oxidized in non-deformed materials, while the oxidation path appeared to be along more complex dislocation substructures in heavily deformed materials. This paper will highlight the use of high resolution scanning and transmission electron microscopy in combination with APT to better elucidate the microstructure and microchemistry of the filamentary oxidation.

Discrete virus infection model of hepatitis B virus.

PubMed

Zhang, Pengfei; Min, Lequan; Pian, Jianwei

2015-01-01

In 1996 Nowak and his colleagues proposed a differential equation virus infection model, which has been widely applied in the study for the dynamics of hepatitis B virus (HBV) infection. Biological dynamics may be described more practically by discrete events rather than continuous ones. Using discrete systems to describe biological dynamics should be reasonable. Based on one revised Nowak et al's virus infection model, this study introduces a discrete virus infection model (DVIM). Two equilibriums of this model, E1 and E2, represents infection free and infection persistent, respectively. Similar to the case of the basic virus infection model, this study deduces a basic virus reproductive number R0 independing on the number of total cells of an infected target organ. A proposed theorem proves that if the basic virus reproductive number R0<1 then the virus free equilibrium E1 is locally stable. The DVIM is more reasonable than an abstract discrete susceptible-infected-recovered model (SIRS) whose basic virus reproductive number R0 is relevant to the number of total cells of the infected target organ. As an application, this study models the clinic HBV DNA data of a patient who was accepted via anti-HBV infection therapy with drug lamivudine. The results show that the numerical simulation is good in agreement with the clinic data.

Stochastic thermodynamics across scales: Emergent inter-attractoral discrete Markov jump process and its underlying continuous diffusion

NASA Astrophysics Data System (ADS)

Santillán, Moisés; Qian, Hong

2013-01-01

We investigate the internal consistency of a recently developed mathematical thermodynamic structure across scales, between a continuous stochastic nonlinear dynamical system, i.e., a diffusion process with Langevin and Fokker-Planck equations, and its emergent discrete, inter-attractoral Markov jump process. We analyze how the system’s thermodynamic state functions, e.g. free energy F, entropy S, entropy production ep, free energy dissipation Ḟ, etc., are related when the continuous system is described with coarse-grained discrete variables. It is shown that the thermodynamics derived from the underlying, detailed continuous dynamics gives rise to exactly the free-energy representation of Gibbs and Helmholtz. That is, the system’s thermodynamic structure is the same as if one only takes a middle road and starts with the natural discrete description, with the corresponding transition rates empirically determined. By natural we mean in the thermodynamic limit of a large system, with an inherent separation of time scales between inter- and intra-attractoral dynamics. This result generalizes a fundamental idea from chemistry, and the theory of Kramers, by incorporating thermodynamics: while a mechanical description of a molecule is in terms of continuous bond lengths and angles, chemical reactions are phenomenologically described by a discrete representation, in terms of exponential rate laws and a stochastic thermodynamics.

Dislocation nucleation from symmetric tilt grain boundaries in body-centered cubic vanadium

NASA Astrophysics Data System (ADS)

Xu, Shuozhi; Su, Yanqing

2018-05-01

We perform molecular dynamics (MD) simulations with two interatomic potentials to study dislocation nucleation from six symmetric tilt grain boundaries (GB) using bicrystal models in body-centered cubic vanadium. The influences of the misorientation angle are explored in the context of activated slip systems, critical resolved shear stress (CRSS), and GB energy. It is found that for four GBs, the activated slip systems are not those with the highest Schmid factor, i.e., the Schmid law breaks down. For all misorientation angles, the bicrystal is associated with a lower CRSS than their single crystalline counterparts. Moreover, the GB energy decreases in compressive loading at the yield point with respect to the undeformed configuration, in contrast to tensile loading.

Modelling Thin Film Microbending: A Comparative Study of Three Different Approaches

NASA Astrophysics Data System (ADS)

Aifantis, Katerina E.; Nikitas, Nikos; Zaiser, Michael

2011-09-01

Constitutive models which describe crystal microplasticity in a continuum framework can be envisaged as average representations of the dynamics of dislocation systems. Thus, their performance needs to be assessed not only by their ability to correctly represent stress-strain characteristics on the specimen scale but also by their ability to correctly represent the evolution of internal stress and strain patterns. In the present comparative study we consider the bending of a free-standing thin film. We compare the results of 3D DDD simulations with those obtained from a simple 1D gradient plasticity model and a more complex dislocation-based continuum model. Both models correctly reproduce the nontrivial strain patterns predicted by DDD for the microbending problem.

A Neural Dynamic Model Generates Descriptions of Object-Oriented Actions.

PubMed

Richter, Mathis; Lins, Jonas; Schöner, Gregor

2017-01-01

Describing actions entails that relations between objects are discovered. A pervasively neural account of this process requires that fundamental problems are solved: the neural pointer problem, the binding problem, and the problem of generating discrete processing steps from time-continuous neural processes. We present a prototypical solution to these problems in a neural dynamic model that comprises dynamic neural fields holding representations close to sensorimotor surfaces as well as dynamic neural nodes holding discrete, language-like representations. Making the connection between these two types of representations enables the model to describe actions as well as to perceptually ground movement phrases-all based on real visual input. We demonstrate how the dynamic neural processes autonomously generate the processing steps required to describe or ground object-oriented actions. By solving the fundamental problems of neural pointing, binding, and emergent discrete processing, the model may be a first but critical step toward a systematic neural processing account of higher cognition. Copyright © 2017 The Authors. Topics in Cognitive Science published by Wiley Periodicals, Inc. on behalf of Cognitive Science Society.

Stochastic dynamics of time correlation in complex systems with discrete time

NASA Astrophysics Data System (ADS)

Yulmetyev, Renat; Hänggi, Peter; Gafarov, Fail

2000-11-01

In this paper we present the concept of description of random processes in complex systems with discrete time. It involves the description of kinetics of discrete processes by means of the chain of finite-difference non-Markov equations for time correlation functions (TCFs). We have introduced the dynamic (time dependent) information Shannon entropy Si(t) where i=0,1,2,3,..., as an information measure of stochastic dynamics of time correlation (i=0) and time memory (i=1,2,3,...). The set of functions Si(t) constitute the quantitative measure of time correlation disorder (i=0) and time memory disorder (i=1,2,3,...) in complex system. The theory developed started from the careful analysis of time correlation involving dynamics of vectors set of various chaotic states. We examine two stochastic processes involving the creation and annihilation of time correlation (or time memory) in details. We carry out the analysis of vectors' dynamics employing finite-difference equations for random variables and the evolution operator describing their natural motion. The existence of TCF results in the construction of the set of projection operators by the usage of scalar product operation. Harnessing the infinite set of orthogonal dynamic random variables on a basis of Gram-Shmidt orthogonalization procedure tends to creation of infinite chain of finite-difference non-Markov kinetic equations for discrete TCFs and memory functions (MFs). The solution of the equations above thereof brings to the recurrence relations between the TCF and MF of senior and junior orders. This offers new opportunities for detecting the frequency spectra of power of entropy function Si(t) for time correlation (i=0) and time memory (i=1,2,3,...). The results obtained offer considerable scope for attack on stochastic dynamics of discrete random processes in a complex systems. Application of this technique on the analysis of stochastic dynamics of RR intervals from human ECG's shows convincing evidence for a non-Markovian phenomemena associated with a peculiarities in short- and long-range scaling. This method may be of use in distinguishing healthy from pathologic data sets based in differences in these non-Markovian properties.

Recursive multibody dynamics and discrete-time optimal control

NASA Technical Reports Server (NTRS)

Deleuterio, G. M. T.; Damaren, C. J.

1989-01-01

A recursive algorithm is developed for the solution of the simulation dynamics problem for a chain of rigid bodies. Arbitrary joint constraints are permitted, that is, joints may allow translational and/or rotational degrees of freedom. The recursive procedure is shown to be identical to that encountered in a discrete-time optimal control problem. For each relevant quantity in the multibody dynamics problem, there exists an analog in the context of optimal control. The performance index that is minimized in the control problem is identified as Gibbs' function for the chain of bodies.

Geometry and dynamics in the fractional discrete Fourier transform.

PubMed

Wolf, Kurt Bernardo; Krötzsch, Guillermo

2007-03-01

The N x N Fourier matrix is one distinguished element within the group U(N) of all N x N unitary matrices. It has the geometric property of being a fourth root of unity and is close to the dynamics of harmonic oscillators. The dynamical correspondence is exact only in the N-->infinity contraction limit for the integral Fourier transform and its fractional powers. In the finite-N case, several options have been considered in the literature. We compare their fidelity in reproducing the classical harmonic motion of discrete coherent states.

A patient-specific model of the biomechanics of hip reduction for neonatal Developmental Dysplasia of the Hip: Investigation of strategies for low to severe grades of Developmental Dysplasia of the Hip.

PubMed

Huayamave, Victor; Rose, Christopher; Serra, Sheila; Jones, Brendan; Divo, Eduardo; Moslehy, Faissal; Kassab, Alain J; Price, Charles T

2015-07-16

A physics-based computational model of neonatal Developmental Dysplasia of the Hip (DDH) following treatment with the Pavlik Harness (PV) was developed to obtain muscle force contribution in order to elucidate biomechanical factors influencing the reduction of dislocated hips. Clinical observation suggests that reduction occurs in deep sleep involving passive muscle action. Consequently, a set of five (5) adductor muscles were identified as mediators of reduction using the PV. A Fung/Hill-type model was used to characterize muscle response. Four grades (1-4) of dislocation were considered, with one (1) being a low subluxation and four (4) a severe dislocation. A three-dimensional model of the pelvis-femur lower limb of a representative 10 week-old female was generated based on CT-scans with the aid of anthropomorphic scaling of anatomical landmarks. The model was calibrated to achieve equilibrium at 90° flexion and 80° abduction. The hip was computationally dislocated according to the grade under investigation, the femur was restrained to move in an envelope consistent with PV restraints, and the dynamic response under passive muscle action and the effect of gravity was resolved. Model results with an anteversion angle of 50° show successful reduction Grades 1-3, while Grade 4 failed to reduce with the PV. These results are consistent with a previous study based on a simplified anatomically-consistent synthetic model and clinical reports of very low success of the PV for Grade 4. However our model indicated that it is possible to achieve reduction of Grade 4 dislocation by hyperflexion and the resultant external rotation. Copyright © 2015 Elsevier Ltd. All rights reserved.

Dynamics of embryonic stem cell differentiation inferred from single-cell transcriptomics show a series of transitions through discrete cell states

PubMed Central

Jang, Sumin; Choubey, Sandeep; Furchtgott, Leon; Zou, Ling-Nan; Doyle, Adele; Menon, Vilas; Loew, Ethan B; Krostag, Anne-Rachel; Martinez, Refugio A; Madisen, Linda; Levi, Boaz P; Ramanathan, Sharad

2017-01-01

The complexity of gene regulatory networks that lead multipotent cells to acquire different cell fates makes a quantitative understanding of differentiation challenging. Using a statistical framework to analyze single-cell transcriptomics data, we infer the gene expression dynamics of early mouse embryonic stem (mES) cell differentiation, uncovering discrete transitions across nine cell states. We validate the predicted transitions across discrete states using flow cytometry. Moreover, using live-cell microscopy, we show that individual cells undergo abrupt transitions from a naïve to primed pluripotent state. Using the inferred discrete cell states to build a probabilistic model for the underlying gene regulatory network, we further predict and experimentally verify that these states have unique response to perturbations, thus defining them functionally. Our study provides a framework to infer the dynamics of differentiation from single cell transcriptomics data and to build predictive models of the gene regulatory networks that drive the sequence of cell fate decisions during development. DOI: http://dx.doi.org/10.7554/eLife.20487.001 PMID:28296635

Single-crossover recombination in discrete time.

PubMed

von Wangenheim, Ute; Baake, Ellen; Baake, Michael

2010-05-01

Modelling the process of recombination leads to a large coupled nonlinear dynamical system. Here, we consider a particular case of recombination in discrete time, allowing only for single crossovers. While the analogous dynamics in continuous time admits a closed solution (Baake and Baake in Can J Math 55:3-41, 2003), this no longer works for discrete time. A more general model (i.e. without the restriction to single crossovers) has been studied before (Bennett in Ann Hum Genet 18:311-317, 1954; Dawson in Theor Popul Biol 58:1-20, 2000; Linear Algebra Appl 348:115-137, 2002) and was solved algorithmically by means of Haldane linearisation. Using the special formalism introduced by Baake and Baake (Can J Math 55:3-41, 2003), we obtain further insight into the single-crossover dynamics and the particular difficulties that arise in discrete time. We then transform the equations to a solvable system in a two-step procedure: linearisation followed by diagonalisation. Still, the coefficients of the second step must be determined in a recursive manner, but once this is done for a given system, they allow for an explicit solution valid for all times.

A network of discrete events for the representation and analysis of diffusion dynamics.

PubMed

Pintus, Alberto M; Pazzona, Federico G; Demontis, Pierfranco; Suffritti, Giuseppe B

2015-11-14

We developed a coarse-grained description of the phenomenology of diffusive processes, in terms of a space of discrete events and its representation as a network. Once a proper classification of the discrete events underlying the diffusive process is carried out, their transition matrix is calculated on the basis of molecular dynamics data. This matrix can be represented as a directed, weighted network where nodes represent discrete events, and the weight of edges is given by the probability that one follows the other. The structure of this network reflects dynamical properties of the process of interest in such features as its modularity and the entropy rate of nodes. As an example of the applicability of this conceptual framework, we discuss here the physics of diffusion of small non-polar molecules in a microporous material, in terms of the structure of the corresponding network of events, and explain on this basis the diffusivity trends observed. A quantitative account of these trends is obtained by considering the contribution of the various events to the displacement autocorrelation function.

Gap discrete breathers in strained boron nitride

NASA Astrophysics Data System (ADS)

Barani, Elham; Korznikova, Elena A.; Chetverikov, Alexander P.; Zhou, Kun; Dmitriev, Sergey V.

2017-11-01

Linear and nonlinear dynamics of hexagonal boron nitride (h-BN) lattice is studied by means of molecular dynamics simulations with the use of the Tersoff interatomic potentials. It is found that sufficiently large homogeneous elastic strain along zigzag direction opens a wide gap in the phonon spectrum. Extended vibrational mode with boron and nitrogen sublattices vibrating in-plane as a whole in strained h-BN has frequency within the phonon gap. This fact suggests that a nonlinear spatially localized vibrational mode with frequencies in the phonon gap, called discrete breather (also often termed as intrinsic localized mode), can be excited. Properties of the gap discrete breathers in strained h-BN are contrasted with that for analogous vibrational mode found earlier in strained graphene. It is found that h-BN modeled with the Tersoff potentials does not support transverse discrete breathers.

A necessary condition for dispersal driven growth of populations with discrete patch dynamics.

PubMed

Guiver, Chris; Packman, David; Townley, Stuart

2017-07-07

We revisit the question of when can dispersal-induced coupling between discrete sink populations cause overall population growth? Such a phenomenon is called dispersal driven growth and provides a simple explanation of how dispersal can allow populations to persist across discrete, spatially heterogeneous, environments even when individual patches are adverse or unfavourable. For two classes of mathematical models, one linear and one non-linear, we provide necessary conditions for dispersal driven growth in terms of the non-existence of a common linear Lyapunov function, which we describe. Our approach draws heavily upon the underlying positive dynamical systems structure. Our results apply to both discrete- and continuous-time models. The theory is illustrated with examples and both biological and mathematical conclusions are drawn. Copyright © 2017 The Authors. Published by Elsevier Ltd.. All rights reserved.

Reduced-order dynamic output feedback control of uncertain discrete-time Markov jump linear systems

NASA Astrophysics Data System (ADS)

Morais, Cecília F.; Braga, Márcio F.; Oliveira, Ricardo C. L. F.; Peres, Pedro L. D.

2017-11-01

This paper deals with the problem of designing reduced-order robust dynamic output feedback controllers for discrete-time Markov jump linear systems (MJLS) with polytopic state space matrices and uncertain transition probabilities. Starting from a full order, mode-dependent and polynomially parameter-dependent dynamic output feedback controller, sufficient linear matrix inequality based conditions are provided for the existence of a robust reduced-order dynamic output feedback stabilising controller with complete, partial or none mode dependency assuring an upper bound to the ? or the ? norm of the closed-loop system. The main advantage of the proposed method when compared to the existing approaches is the fact that the dynamic controllers are exclusively expressed in terms of the decision variables of the problem. In other words, the matrices that define the controller realisation do not depend explicitly on the state space matrices associated with the modes of the MJLS. As a consequence, the method is specially suitable to handle order reduction or cluster availability constraints in the context of ? or ? dynamic output feedback control of discrete-time MJLS. Additionally, as illustrated by means of numerical examples, the proposed approach can provide less conservative results than other conditions in the literature.

Nonlinear Maps for Design of Discrete Time Models of Neuronal Network Dynamics

DTIC Science & Technology

2016-02-29

Performance/Technic~ 02-01-2016- 02-29-2016 4. TITLE AND SUBTITLE Sa. CONTRACT NUMBER Nonlinear Maps for Design of Discrete -Time Models of Neuronal...neuronal model in the form of difference equations that generates neuronal states in discrete moments of time. In this approach, time step can be made...propose to use modern DSP ideas to develop new efficient approaches to the design of such discrete -time models for studies of large-scale neuronal

Noise Propagation and Uncertainty Quantification in Hybrid Multiphysics Models: Initiation and Reaction Propagation in Energetic Materials

DTIC Science & Technology

2016-05-23

general model for heterogeneous granular media under compaction and (ii) the lack of a reliable multiscale discrete -to-continuum framework for...dynamics. These include a continuum- discrete model of heat dissipation/diffusion and a continuum- discrete model of compaction of a granular material with...the lack of a general model for het- erogeneous granular media under compac- tion and (ii) the lack of a reliable multi- scale discrete -to-continuum

Nonlinear Maps for Design of Discrete-Time Models of Neuronal Network Dynamics

DTIC Science & Technology

2016-03-31

2016 Performance/Technic~ 03-01-2016- 03-31-2016 4. TITLE AND SUBTITLE Sa. CONTRACT NUMBER Nonlinear Maps for Design of Discrete -Time Models of...simulations is to design a neuronal model in the form of difference equations that generates neuronal states in discrete moments of time. In this...responsive tiring patterns. We propose to use modern DSP ideas to develop new efficient approaches to the design of such discrete -time models for

Reflectionless Discrete Schrödinger Operators are Spectrally Atypical

NASA Astrophysics Data System (ADS)

VandenBoom, Tom

2017-12-01

We prove that, if an isospectral torus contains a discrete Schrödinger operator with nonconstant potential, the shift dynamics on that torus cannot be minimal. Consequently, we specify a generic sense in which finite unions of nondegenerate closed intervals having capacity one are not the spectrum of any reflectionless discrete Schrödinger operator. We also show that the only reflectionless discrete Schrödinger operators having zero, one, or two spectral gaps are periodic.

A Discrete Events Delay Differential System Model for Transmission of Vancomycin-Resistant Enterococcus (VRE) in Hospitals

DTIC Science & Technology

2010-09-19

estimated directly form the surveillance data Infection control measures were implemented in the form of health care worker hand - hygiene before and after...hospital infections , is used to motivate possibilities of modeling nosocomial infec- tion dynamics. This is done in the context of hospital monitoring and...model development. Key Words: Delay equations, discrete events, nosocomial infection dynamics, surveil- lance data, inverse problems, parameter

Prediction of Flutter Boundary Using Flutter Margin for The Discrete-Time System

NASA Astrophysics Data System (ADS)

Dwi Saputra, Angga; Wibawa Purabaya, R.

2018-04-01

Flutter testing in a wind tunnel is generally conducted at subcritical speeds to avoid damages. Hence, The flutter speed has to be predicted from the behavior some of its stability criteria estimated against the dynamic pressure or flight speed. Therefore, it is quite important for a reliable flutter prediction method to estimates flutter boundary. This paper summarizes the flutter testing of a wing cantilever model in a wind tunnel. The model has two degree of freedom; they are bending and torsion modes. The flutter test was conducted in a subsonic wind tunnel. The dynamic data responses was measured by two accelerometers that were mounted on leading edge and center of wing tip. The measurement was repeated while the wind speed increased. The dynamic responses were used to determine the parameter flutter margin for the discrete-time system. The flutter boundary of the model was estimated using extrapolation of the parameter flutter margin against the dynamic pressure. The parameter flutter margin for the discrete-time system has a better performance for flutter prediction than the modal parameters. A model with two degree freedom and experiencing classical flutter, the parameter flutter margin for the discrete-time system gives a satisfying result in prediction of flutter boundary on subsonic wind tunnel test.

Dynamico-FE: A Structure-Preserving Hydrostatic Dynamical Core

NASA Astrophysics Data System (ADS)

Eldred, Christopher; Dubos, Thomas; Kritsikis, Evaggelos

2017-04-01

It is well known that the inviscid, adiabatic equations of atmospheric motion constitute a non-canonical Hamiltonian system, and therefore posses many important conserved quantities such as as mass, potential vorticity and total energy. In addition, there are also key mimetic properties (such as curl grad = 0) of the underlying continuous vector calculus. Ideally, a dynamical core should have similar properties. A general approach to deriving such structure-preserving numerical schemes has been developed under the frameworks of Hamiltonian methods and mimetic discretizations, and over the past decade, there has been a great deal of work on the development of atmospheric dynamical cores using these techniques. An important example is Dynamico, which conserves mass, potential vorticity and total energy; and possesses additional mimetic properties such as a curl-free pressure gradient. Unfortunately, the underlying finite-difference discretization scheme used in Dynamico has been shown to be inconsistent on general grids. To resolve these accuracy issues, a scheme based on mimetic Galerkin discretizations has been developed that achieves higher-order accuracy while retaining the structure-preserving properties of the existing discretization. This presentation will discuss the new dynamical core, termed Dynamico-FE, and show results from a standard set of test cases on both the plane and the sphere.

Coupled crystal orientation-size effects on the strength of nano crystals

PubMed Central

Yuan, Rui; Beyerlein, Irene J.; Zhou, Caizhi

2016-01-01

We study the combined effects of grain size and texture on the strength of nanocrystalline copper (Cu) and nickel (Ni) using a crystal-plasticity based mechanics model. Within the model, slip occurs in discrete slip events exclusively by individual dislocations emitted statistically from the grain boundaries. We show that a Hall-Petch relationship emerges in both initially texture and non-textured materials and our values are in agreement with experimental measurements from numerous studies. We find that the Hall-Petch slope increases with texture strength, indicating that preferred orientations intensify the enhancements in strength that accompany grain size reductions. These findings reveal that texture is too influential to be neglected when analyzing and engineering grain size effects for increasing nanomaterial strength. PMID:27185364

Discrete-Time Local Value Iteration Adaptive Dynamic Programming: Admissibility and Termination Analysis.

PubMed

Wei, Qinglai; Liu, Derong; Lin, Qiao

In this paper, a novel local value iteration adaptive dynamic programming (ADP) algorithm is developed to solve infinite horizon optimal control problems for discrete-time nonlinear systems. The focuses of this paper are to study admissibility properties and the termination criteria of discrete-time local value iteration ADP algorithms. In the discrete-time local value iteration ADP algorithm, the iterative value functions and the iterative control laws are both updated in a given subset of the state space in each iteration, instead of the whole state space. For the first time, admissibility properties of iterative control laws are analyzed for the local value iteration ADP algorithm. New termination criteria are established, which terminate the iterative local ADP algorithm with an admissible approximate optimal control law. Finally, simulation results are given to illustrate the performance of the developed algorithm.In this paper, a novel local value iteration adaptive dynamic programming (ADP) algorithm is developed to solve infinite horizon optimal control problems for discrete-time nonlinear systems. The focuses of this paper are to study admissibility properties and the termination criteria of discrete-time local value iteration ADP algorithms. In the discrete-time local value iteration ADP algorithm, the iterative value functions and the iterative control laws are both updated in a given subset of the state space in each iteration, instead of the whole state space. For the first time, admissibility properties of iterative control laws are analyzed for the local value iteration ADP algorithm. New termination criteria are established, which terminate the iterative local ADP algorithm with an admissible approximate optimal control law. Finally, simulation results are given to illustrate the performance of the developed algorithm.

Nonautonomous discrete bright soliton solutions and interaction management for the Ablowitz-Ladik equation.

PubMed

Yu, Fajun

2015-03-01

We present the nonautonomous discrete bright soliton solutions and their interactions in the discrete Ablowitz-Ladik (DAL) equation with variable coefficients, which possesses complicated wave propagation in time and differs from the usual bright soliton waves. The differential-difference similarity transformation allows us to relate the discrete bright soliton solutions of the inhomogeneous DAL equation to the solutions of the homogeneous DAL equation. Propagation and interaction behaviors of the nonautonomous discrete solitons are analyzed through the one- and two-soliton solutions. We study the discrete snaking behaviors, parabolic behaviors, and interaction behaviors of the discrete solitons. In addition, the interaction management with free functions and dynamic behaviors of these solutions is investigated analytically, which have certain applications in electrical and optical systems.

Evolution of specialization under non-equilibrium population dynamics.

PubMed

Nurmi, Tuomas; Parvinen, Kalle

2013-03-21

We analyze the evolution of specialization in resource utilization in a mechanistically underpinned discrete-time model using the adaptive dynamics approach. We assume two nutritionally equivalent resources that in the absence of consumers grow sigmoidally towards a resource-specific carrying capacity. The consumers use resources according to the law of mass-action with rates involving trade-off. The resulting discrete-time model for the consumer population has over-compensatory dynamics. We illuminate the way non-equilibrium population dynamics affect the evolutionary dynamics of the resource consumption rates, and show that evolution to the trimorphic coexistence of a generalist and two specialists is possible due to asynchronous non-equilibrium population dynamics of the specialists. In addition, various forms of cyclic evolutionary dynamics are possible. Furthermore, evolutionary suicide may occur even without Allee effects and demographic stochasticity. Copyright © 2013 Elsevier Ltd. All rights reserved.

Variable Weight Fractional Collisions for Multiple Species Mixtures

DTIC Science & Technology

2017-08-28

DISTRIBUTION A: APPROVED FOR PUBLIC RELEASE; DISTRIBUTION UNLIMITED; PA #17517 6 / 21 VARIABLE WEIGHTS FOR DYNAMIC RANGE Continuum to Discrete ...Representation: Many Particles →̃ Continuous Distribution Discretized VDF Yields Vlasov But Collision Integral Still a Problem Particle Methods VDF to Delta...Function Set Collisions between Discrete Velocities But Poorly Resolved Tail (Tail Critical to Inelastic Collisions) Variable Weights Permit Extra DOF in

Modeling the nonlinear hysteretic response in DAE experiments of Berea sandstone: A case-study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pecorari, Claudio, E-mail: claudio.pecorari@hotmail.com

2015-03-31

Dynamic acousto-elasticity (DAE) allows probing the instantaneous state of a material while the latter slowly and periodically is changed by an external, dynamic source. In DAE investigations of geo-materials, hysteresis of the material's modulus defect displays intriguing features which have not yet been interpreted in terms of any specific mechanism occurring at atomic or mesoscale. Here, experimental results on dry Berea sandstone, which is the rock type best investigated by means of a DAE technique, are analyzed in terms of three rheological models providing simplified representations of mechanisms involving dislocations interacting with point defects which are distributed along the dislocations'more » core or glide planes, and microcracks with finite stiffness in compression. Constitutive relations linking macroscopic strain and stress are derived. From the latter, the modulus defect associated to each mechanism is recovered. These models are employed to construct a composite one which is capable of reproducing several of the main features observed in the experimental data. The limitations of the present approach and, possibly, of the current implementation of DAE are discussed.« less

Deformation-mechanism map for nanocrystalline metals by molecular-dynamics simulation.

PubMed

Yamakov, V; Wolf, D; Phillpot, S R; Mukherjee, A K; Gleiter, H

2004-01-01

Molecular-dynamics simulations have recently been used to elucidate the transition with decreasing grain size from a dislocation-based to a grain-boundary-based deformation mechanism in nanocrystalline f.c.c. metals. This transition in the deformation mechanism results in a maximum yield strength at a grain size (the 'strongest size') that depends strongly on the stacking-fault energy, the elastic properties of the metal, and the magnitude of the applied stress. Here, by exploring the role of the stacking-fault energy in this crossover, we elucidate how the size of the extended dislocations nucleated from the grain boundaries affects the mechanical behaviour. Building on the fundamental physics of deformation as exposed by these simulations, we propose a two-dimensional stress-grain size deformation-mechanism map for the mechanical behaviour of nanocrystalline f.c.c. metals at low temperature. The map captures this transition in both the deformation mechanism and the related mechanical behaviour with decreasing grain size, as well as its dependence on the stacking-fault energy, the elastic properties of the material, and the applied stress level.