Mesoscopic Analysis of Structure and Strength of Dislocation Junctions in FCC Metals

We develop a finite element based dislocation dynamics model to simulate the structure and strength of dislocation junctions in FCC crystals. The model is based on anisotropic elasticity theory supplemented by the explicit inclusion of the separation of perfect dislocations into partial dislocations bounding a stacking fault. We demonstrate that the model reproduces in precise detail the structure of the Lomer-Cottrell lock already obtained from atomistic simulations. In light of this success, we also examine the strength of junctions culminating in a stress-strength diagram which is the locus of points in stress space corresponding to dissolution of the junction.Comment: 9 Pages + 4 Figure

Slip energy barriers in aluminum and implications for ductile versus brittle behavior

We conisder the brittle versus ductile behavior of aluminum in the framework of the Peierls-model analysis of dislocation emission from a crack tip. To this end, we perform first-principles quantum mechanical calculations for the unstable stacking energy $\gamma_{us}$ of aluminum along the Shockley partial slip route. Our calculations are based on density functional theory and the local density approximation and include full atomic and volume relaxation. We find that in aluminum $\gamma_{us} = 0.224$ J/m$^2$. Within the Peierls-model analysis, this value would predict a brittle solid which poses an interesting problem since aluminum is typically considered ductile. The resolution may be given by one of three possibilites: (a) Aluminum is indeed brittle at zero temperature, and becomes ductile at a finite temperature due to motion of pre-existing dislocations which relax the stress concentration at the crack tip. (b) Dislocation emission at the crack tip is itself a thermally activated process. (c) Aluminum is actually ductile at all temperatures and the theoretical model employed needs to be significantly improved in order to resolve the apparent contradiction.Comment: 4 figures (not included; send requests to [email protected]

Toughening and asymmetry in peeling of heterogeneous adhesives

The effective adhesive properties of heterogeneous thin films are characterized through a combined experimental and theoretical investigation. By bridging scales, we show how variations of elastic or adhesive properties at the microscale can significantly affect the effective peeling behavior of the adhesive at the macroscale. Our study reveals three elementary mechanisms in heterogeneous systems involving front propagation: (i) patterning the elastic bending stiffness of the film produces fluctuations of the driving force resulting in dramatically enhanced resistance to peeling; (ii) optimized arrangements of pinning sites with large adhesion energy are shown to control the effective system resistance, allowing the design of highly anisotropic and asymmetric adhesives; (iii) heterogeneities of both types result in front motion instabilities producing sudden energy releases that increase the overall adhesion energy. These findings open potentially new avenues for the design of thin films with improved adhesion properties, and motivate new investigation of other phenomena involving front propagation.Comment: Physical Review Letters (2012)

High-temperature hardness of Ga_(1−x)In_xAs

Substantial solid‐solution strengthening of GaAs by In acting as InAs_4 units has recently been predicted for an intermediate‐temperature plateau region. This strengthening could account, in part, for the reduction of dislocation density in GaAs single crystals grown from the melt. Hardness measurements at high temperatures up to 900 °C have been carried out on (100) GaAs, Ga_(0.9975)In_(0.0025)As, and Ga_(0.99)In_(0.01)As wafers, all of which contain small amounts of boron. Results show a significant strengthening effect in In‐doped GaAs. A nominally temperature‐independent flow‐stress region is observed for all three alloys. The In‐doped GaAs shows a higher plateau stress level with increasing In content. The results are consistent with the solid‐solution strengthening model. The magnitude of the solid‐solution hardening is sufficient to explain the reduction in dislocation density with In addition

Stress induced dislocation roughening -- phase transition in 1d at finite temperature

We present an example of a generically forbidden phase transition in 1d at finite temperature -- stress induced and thermally assisted roughening of a superclimbing dislocation in a Peierls potential. We also argue that such roughening is behind the strong suppression of the superflow through solid \he4 in a narrow temperature range recently observed by Ray and Hallock (Phys.Rev. Lett. {\bf 105}, 145301 (2010)).Comment: 4 revtex pages, 5 figures. Replaced with the published versio

The importance of open data and software: Is energy research lagging behind?

Energy policy often builds on insights gained from quantitative energy models and their underlying data. As climate change mitigation and economic concerns drive a sustained transformation of the energy sector, transparent and well-founded analyses are more important than ever. We assert that models and their associated data must be openly available to facilitate higher quality science, greater productivity through less duplicated effort, and a more effective science-policy boundary. There are also valid reasons why data and code are not open: ethical and security concerns, unwanted exposure, additional workload, and institutional or personal inertia. Overall, energy policy research ostensibly lags behind other fields in promoting more open and reproducible science. We take stock of the status quo and propose actionable steps forward for the energy research community to ensure that it can better engage with decision-makers and continues to deliver robust policy advice in a transparent and reproducible way

Lattice Resistance and Peierls Stress in Finite-size Atomistic Dislocation Simulations

Atomistic computations of the Peierls stress in fcc metals are relatively scarce. By way of contrast, there are many more atomistic computations for bcc metals, as well as mixed discrete-continuum computations of the Peierls-Nabarro type for fcc metals. One of the reasons for this is the low Peierls stresses in fcc metals. Because atomistic computations of the Peierls stress take place in finite simulation cells, image forces caused by boundaries must either be relaxed or corrected for if system size independent results are to be obtained. One of the approaches that has been developed for treating such boundary forces is by computing them directly and subsequently subtracting their effects, as developed by V. B. Shenoy and R. Phillips [Phil. Mag. A, 76 (1997) 367]. That work was primarily analytic, and limited to screw dislocations and special symmetric geometries. We extend that work to edge and mixed dislocations, and to arbitrary two-dimensional geometries, through a numerical finite element computation. We also describe a method for estimating the boundary forces directly on the basis of atomistic calculations. We apply these methods to the numerical measurement of the Peierls stress and lattice resistance curves for a model aluminum (fcc) system using an embedded-atom potential.Comment: LaTeX 47 pages including 20 figure

Modeling of Dislocation Structures in Materials

A phenomenological model of the evolution of an ensemble of interacting dislocations in an isotropic elastic medium is formulated. The line-defect microstructure is described in terms of a spatially coarse-grained order parameter, the dislocation density tensor. The tensor field satisfies a conservation law that derives from the conservation of Burgers vector. Dislocation motion is entirely dissipative and is assumed to be locally driven by the minimization of plastic free energy. We first outline the method and resulting equations of motion to linear order in the dislocation density tensor, obtain various stationary solutions, and give their geometric interpretation. The coupling of the dislocation density to an externally imposed stress field is also addressed, as well as the impact of the field on the stationary solutions.Comment: RevTeX, 19 pages. Also at http://www.scri.fsu.edu/~vinals/jeff1.p

Theoretical study of dislocation nucleation from simple surface defects in semiconductors

Large-scale atomistic calculations, using empirical potentials for modeling semiconductors, have been performed on a stressed system with linear surface defects like steps. Although the elastic limits of systems with surface defects remain close to the theoretical strength, the results show that these defects weaken the atomic structure, initializing plastic deformations, in particular dislocations. The character of the dislocation nucleated can be predicted considering both the resolved shear stress related to the applied stress orientation and the Peierls stress. At low temperature, only glide events in the shuffle set planes are observed. Then they progressively disappear and are replaced by amorphization/melting zones at a temperature higher than 900 K

Proper motions and velocity asymmetries in the RW Aur jet

We present adaptive optics spectro-imaging observations of the RW Aur jet in optical forbidden lines, at an angular resolution of 0.4 arcsec. Comparison with HST data taken 2 years later shows that proper motions in the blueshifted and redshifted lobes are in the same ratio as their radial velocities, a direct proof that the velocity asymmetry in this jet is real and not an emissivity effect. The inferred jet inclination to the line of sight is i = 46 +/- 3 degrees. The inner knot spacing appears best explained by time variability with at least two modes: one irregular and asymmetric (possibly random) on timescales of <3-10 yr, and another more regular with ~ 20 yr period. We also report indirect evidence for correlated velocity and excitation gradients in the redshifted lobe, possibly related to the blue/red velocity and brightness asymmetry in this system.Comment: 4 pags, 3 figure