Atomistically determined phase-field modeling of dislocation dissociation,stacking fault formation,dislocation slip,and reactions in fcc systems

The purpose of the current work is the development of a phase field model for dislocation dissociation, slip and stacking fault formation in single crystals amenable to determination via atomistic or ab initio methods in the spirit of computational material design. The current approach is based in particular on periodic microelasticity (Wang and Jin, 2001, Bulatov and Cai, 2006, Wang and Li, 2010) to model the strongly non-local elastic interaction of dislocation lines via their (residual) strain fields. These strain fields depend in turn on phase fields which are used to parameterize the energy stored in dislocation lines and stacking faults. This energy storage is modeled here with the help of the ”interface” energy concept and model of Cahn and Hilliard (1958) (see also Allen and Cahn, 1979, Wang and Li, 2010). In particular, the “homogeneous” part of this energy is related to the “rigid” (i.e., purely translational) part of the displacement of atoms across the slip plane, while the “gradient” part accounts for energy storage in those regions near the slip plane where atomic displacements deviate from being rigid, e.g., in the dislocation core. Via the attendant global energy scaling, the interface energy model facilitates an atomistic determination of the entire phase field energy as an optimal approximation of the (exact) atomistic energy; no adjustable parameters remain. For simplicity, an interatomic potential and molecular statics are employed for this purpose here; alternatively, ab initio (i.e., DFT-based) methods can be used. To illustrate the current approach, it is applied to determine the phase field free energy for fcc aluminum and copper. The identified models are then applied to modeling of dislocation dissociation, stacking fault formation, glide and dislocation reactions in these materials. As well, the tensile loading of a dislocation loop is considered. In the process, the current thermodynamic picture is compared with the classical mechanical one as based on the Peach-Köhler force.     

Texture evolution via combined slip and deformation twinning in rolled silver-copper cast eutectic nanocomposite

In this work, a silver-copper (Ag-Cu) nanocomposite with 200 nm bilayer thickness and eutectic composition was rolled at room temperature and 200 °C to nominal reductions of 75% and higher. Initially the material had a random texture and {1 1 1} bi-metal interface plane. X-ray diffraction measurements show that the Ag and Cu phases developed the same brass-type (or ‘alloy-type’) rolling texture regardless of rolling reduction and temperature. Transmission electron microscopy analyses of the nanostructures before and after rolling suggest that adjoining Ag and Cu layers maintained a cube-on-cube relationship but the interface plane changed after rolling. Polycrystal plasticity simulations accounting for plastic slip and deformation twinning in each phase were carried out to explore many possible causes for the brass-type texture development: twinning via a volume effect or barrier effect, Shockley partial slip, and confined layer slip. The results suggest that the observed texture evolution may be due to profuse twinning within both phases. Maintaining the cube-on-cube relationship would then imply that neighboring Ag and Cu crystals twinned by the same variant and on a twin plane non-parallel to the original interface plane. Explanations for this unusual possibility for Cu are provided at the end based on the properties of the Ag-Cu interface.     

Incorporation of twinning into a crystal plasticity finite element model: Evolution of lattice strains and texture in Zircaloy-2

A crystal plasticity finite element code is developed to model lattice strains and texture evolution of HCP crystals. The code is implemented to model elastic and plastic deformation considering slip and twinning based plastic deformation. The model accounts for twinning reorientation and growth. Twinning, as well as slip, is considered to follow a rate dependent formulation. The results of the simulations are compared to previously published in situ neutron diffraction data. Experimental results of the evolution of the texture and lattice strains under uniaxial tension/compression loading along the rolling, transverse, and normal direction of a piece of rolled Zircaloy-2 are compared with model predictions. The rate dependent formulation introduced is capable of correctly capturing the influence of slip and twinning deformation on lattice strains as well as texture evolution.     

On the coupling of plastic slip and deformation-induced twinning in magnesium: A variationally consistent approach based on energy minimization

The present paper is concerned with the analysis of the deformation systems in single crystal magnesium at the micro-scale and with the resulting texture evolution in a polycrystal representing the macroscopic mechanical response. For that purpose, a variationally consistent approach based on energy minimization is proposed. It is suitable for the modeling of crystal plasticity at finite strains including the phase transition associated with deformation-induced twinning. The method relies strongly on the variational structure of crystal plasticity theory, i.e., an incremental minimization principle can be derived which allows to determine the unknown slip rates by computing the stationarity conditions of a (pseudo) potential. Phase transition associated with twinning is modeled in a similar fashion. More precisely, a solid-solid phase transition corresponding to twinning is assumed, if this is energetically favorable. Mathematically speaking, the aforementioned transition can be interpreted as a certain rank-one convexification. Since such a scheme is computationally very expensive and thus, it cannot be applied to the analysis of a polycrystal, a computationally more efficient approximation is elaborated. Within this approximation, the deformation induced by twinning is decomposed into the reorientation of the crystal lattice and simple shear. The latter is assumed to be governed by means of a standard Schmid-type plasticity law (pseudo-dislocation), while the reorientation of the crystal lattice is considered, when the respective plastic shear strain reaches a certain threshold value. The underlying idea is in line with experimental observations, where dislocation slip within the twinned domain is most frequently seen, if the twin laminate reaches a critical volume. The resulting model predicts a stress-strain response in good agreement with that of a rank-one convexification method, while showing the same numerical efficiency as a classical Taylor-type approximation. Consequently, it combines the advantages of both limiting cases. The model is calibrated for single crystal magnesium by means of the channel die test and finally applied to the analysis of texture evolution in a polycrystal. Comparisons of the predicted numerical results to their experimental counterparts show that the novel model is able to capture the characteristic mechanical response of magnesium very well.     

The role of partial mediated slip during quasi-static deformation of 3D nanocrystalline metals

We present dislocation simulations involving the collective behavior of partials and extended full dislocations in nanocrystalline materials. While atomistic simulations have shown the importance of including partial dislocations in high strain rate simulations, the behavior of partial dislocations in complex geometries with lower strain rates has not been explored. To account for the dissociation of dislocations into partials we include the full representation of the gamma surface for two materials: Ni and Al. During loading, dislocation loops are emitted from grain boundaries and expand into the grain interiors to carry the strain. In agreement with high strain rate simulations we find that Al has a higher density of extended full dislocations with smaller stacking fault widths than Ni. We also observe that configurations with smaller average grain size have a higher density of partial dislocations, but contrary to simplified analytical models we do not find a critical grain size below which there is only partial dislocation-mediated deformation. Our results show that the density of partial dislocations is stable in agreement with in situ X-ray experiments that show no increase of the stacking fault density in deformed nanocrystalline Ni (Budrovic et al., 2004). Furthermore, the ratio between partial and extended full dislocation contribution to strain varies with the amount of deformation. The contribution of extended full dislocations to strain grows beyond the contribution of partial dislocations as the deformation proceeds, suggesting that there is no well-defined transition from full dislocation- to partial dislocation-mediated plasticity based uniquely on the grain size.     

Numerical prediction of particle slip velocity in turbulence by CFD-DEM simulation

Turbulent environment improves the flotation recovery of fine particles by promoting the particle–bubble collision rate, which directly depends on the particle slip velocity. However, the existing slip velocity models are not applicable to fine particles in turbulence. The mechanism of turbulence characteristics and particle properties on the slip velocity of fine particles in turbulence was unclear. In this study, a coupled ANSYS FLUENT and EDEM based on computational fluid dynamics (CFD) and discrete element method (DEM) were used to simulate the slip velocity of fine particles in the approximately homogenous isotropic turbulence, which was excited by the grid. The reliability of the used CFD-DEM simulation method was validated against the slip velocity measured by the particle image velocimetry (PIV) experiments. In particular, the effects of the particle shapes, particle densities, and turbulence intensities on the slip velocity have been investigated with this numerical method. Numerical results show that particle shapes have no significant effect on fine particles between 37 and 225 μm. The slip velocity of the spherical particles increases with the turbulence intensity and particle density. Based on the simulated data, a model which has a correlation coefficient of 0.95 is built by using nonlinear fitting.     

Atomistic insights into dislocation-based mechanisms of void growth and coalescence

One of the low-temperature failure mechanisms in ductile metallic alloys is the growth of voids and their coalescence. In the present work we attempt to obtain atomistic insights into the mechanisms underpinning cavitation in a representative metal, namely Aluminum. Often the pre-existing voids in metallic alloys such as Al have complex shapes (e.g. corrosion pits) and the defromation/damage mechanisms exhibit a rich size-dependent behavior across various material length scales. We focus on these two issues in this paper through large-scale calculations on specimens of sizes ranging from 18 thousand to 1.08 million atoms. In addition to the elucidation of the dislocation propagation based void growth mechanism we highlight the observed length scale effect reflected in the effective stress-strain response, stress triaxiality and void fraction evolution. Furthermore, as expected, the conventionally used Gurson's model fails to capture the observed size-effects calling for a mechanistic modification that incorporates the mechanisms observed in our (and other researchers') simulation. Finally, in our multi-void simulations, we find that, the splitting of a big void into a distribution of small ones increases the load-carrying capacity of specimens. However, no obvious dependence of the void fraction evolution on void coalescence is observed.     

Evolution of a laser-generated shock wave in iron and its interaction with martensitic transformation and twinning

Effects of shock waves (generated by a nanosecond laser pulse in plates of Armco-iron) on structural changes are analysed. Localisation of processes of martensitic transformation and twinning – for various values of laser pulse duration – is studied both experimentally and numerically. A proposed model accounts for interaction of shock wave propagation and structure changes. Realisation of martensitic transformation and twin formation influences wave front modification. A stress amplitude decrease with increasing distance from a microcrater determines, together with the pulse duration, a character of spatial localisation of structural changes. Numerical results are compared with experimental data and serve as a basis for additional interpretation of phenomena. Received 9 August 1994 / Accepted 30 June 1997     

Sharkskin instabilities and the effect of slip from gas-assisted extrusion

This paper is concerned with a polymer extrusion instability and the effect of introducing slip by means of a thin lubricating gas layer between the extrusion die wall and the flowing polymer melt. Gas-assisted extrusion (GAE) experiments were carried out using high-density polyethylene (HDPE) and linear low-density polyethylene (LLDPE) for a number of different gas injection die geometries. The stress distributions within the polymer melt were monitored during extrusion using flow birefringence. Polyflow numerical simulations were used to calculate the local stress concentrations in the melt at the die exit, as these were believed to be related to the occurrence of sharkskin. Simulations were also used to observe the effect of a full slip boundary condition as imparted by GAE. A key finding of the paper is that GAE in the parallel section of the die wall simply moved the local exit stress concentration upstream to the point of gas injection, and therefore did not reduce sharkskin. Simulations indicated that for correctly designed dies, the local surface stress concentration would be reduced. However, it was found experimentally that it was not possible to obtain a stable gas layer for this die design with upstream gas injection. A numerical investigation, involving simulations of varying levels of partial slip along the die wall, indicated an optimum level of slip where the stress concentrations were reduced. It is speculated that this is the reason that coatings such as PTFE, which impart a partial slip, can reduce sharkskin while GAE does not. The findings show that a controlled level of partial slip lowers the overall stress concentrations.     

A continuum model for initiation and evolution of deformation twinning

Within continuum dislocation theory the plastic deformation of a single crystal with one active slip system under plane-strain constrained shear is investigated. By introducing a twinning shear into the energy of the crystal, we show that in a certain range of straining the formation of deformation twins becomes energetically preferable. An energetic threshold for the onset of twinning is determined. A rough analysis qualitatively describes not only the evolving volume fractions of twins but also their number during straining. Finally, we analyze the evolution of deformation twins and of the dislocation network at non-zero dissipation. We present the corresponding stress-strain hysteresis, the evolution of the plastic distortion, the twin volume fractions and the dislocation densities.     

Size and strain rate effects in tensile strength of penta-twinned Ag nanowires

Penta-twinned Ag nanowires(pt-AgNWs) have recently attracted much attention due to their interesting mechanical and physical properties. Here we perform largescale atomistic simulations to investigate the influence of sample size and strain rate on the tensile strength of pt-AgNWs. The simulation results show an apparent size effect in that the nanowire strength(defined as the critical stress for dislocation nucleation) increases with decreasing wire diameter. To account for such size effect, a theoretical model involving the interaction between an emerging dislocation and the twin boundary has been developed for the surface nucleation of dislocations. It is shown that the model predictions are in quantitative agreement with the results from atomistic simulations and previous experimental studies in the literatures. The simulations also reveal that nanowire strength is strain-rate dependent, which predicts an activation volume for dislocation nucleation in the range of 1–10b~3,where b is the magnitude of the Burgers vector for a full dislocation.     

Sample boundary effect in nanoindentation of nano and microscale surface structures

Nanoindentation is a widely used technique to characterize mechanical properties of materials in small volumes. When the sample size is comparable to the indent size, the indentation-induced plastic zone can be affected by the sample boundary which may cause inaccurate interpretation of the mechanical properties. In this study, the sample boundary effect is investigated by performing experiments and atomistic simulations of nanoindentation into nano- and micro-scale Au pillars and bulk Au (0 0 1) surfaces. In experiments, a more compliant deformation is observed in pillar indentations compared to bulk Au. The elastic modulus decreases with increasing indent size over sample size ratio. Atomistic simulations are performed to gain insights on the mechanisms of pillar deformation and pillar boundary effect. The reduced modulus has a similar trend of decrease with increasing indent size over sample size ratio. Significantly different dislocation activities and dislocation interactions with the pillar boundary contribute to the lower value of the reduced modulus in the pillar indentation. The presence of the free surface would allow the dislocations to annihilate, causing a higher plastic recovery during the pillar unloading process.     

The evolution of microstructure during twinning: Constitutive equations,finite-element simulations and experimental verification

In this work, we develop a rate-dependent, finite-deformation and crystal-mechanics-based constitutive theory which describes the twinning in single-crystal metallic materials. Central to the derivation of the constitutive equations are the use of fundamental thermodynamic laws and the principle of micro-force balance [Fried, E., Gurtin, M., 1994. Dynamic solid–solid transitions with phase characterized by an order parameter. Physica D 72, 287–308]. A robust numerical algorithm based on the constitutive model has also been written and implemented in the ABAQUS/Explicit [Abaqus reference manuals, 2007. SIMULIA, Providence, R.I.] finite-element program.     

Instability of a slip flow in a curved channel formed by two concentric cylindrical surfaces

Instability of a slip flow in a curved channel formed by two concentric cylindrical surfaces is investigated. Two cases are considered. In the first (Taylor–Couette flow) case the flow is driven by the rotation of the inner cylindrical surface; no azimuthal pressure gradient is applied. In the second case (Dean flow) both cylindrical surfaces are motionless, and the flow is driven by a constant azimuthal pressure gradient. The collocation method is used to find numerically the critical values of the Taylor and Dean numbers, which establish the instability criteria for these two cases. The dependencies of critical values of these numbers on the ratio between the radii of concave and convex walls and on the velocity slip coefficient are investigated.     

Explicit expression of polarization vector for surface waves,slip waves,Stoneley waves and interfacial slip waves in anisotropic elastic materials

We present explicit expression of the polarization vector for surface waves and slip waves in an anisotropic elastic half-space, and Stoneley waves and interfacial slip waves in two dissimilar anisotropic elastic half-spaces. An unexpected result is that, in the case of interfacial slip waves, the polarization vector for the material in the half-space _x2≥0$x_2\ge 0$ does not depend explicitly on the material property in the half-space _x2≤0$x_2\le 0$. It depends on the material property in the half-space _x2≤0$x_2\le 0$ implicitly through the interfacial slip wave speed υ$\upsilon$. The same is true for the polarization vector for the material in the half-space _x2≤0$x_2\le 0$.     

Enhanced melt strength and stretching of linear low-density polyethylene extruded under strong slip conditions

The influence of extrusion under strong slip conditions on the extensional properties of linear low-density polyethylene was studied in this work. The material was extruded at two different temperatures under strong slip and no slip conditions, and was subsequently subjected to uniaxial elongational flow by means of a Rheotens device. Strong slip was evident through the elimination of sharkskin distortions and the stick-slip instability, as well as by the electrification of the extrudates. The extrudate swell was smaller in the presence of slip when comparing with no slip conditions at constant apparent shear rate, but it was found to be a unique function of the shear stress if comparison was performed at constant stress. The draw ratio and melt strength of the filaments obtained under slip conditions were larger compared to those without slip. In addition, draw resonance was postponed to higher draw ratios during the extrusion with strong slip at constant apparent shear rate. It is suggested that slip of the polymer at the die wall decreases the shear stress in the bulk, and therefore, restricts the disentanglement and orientation of macromolecules during flow, which subsequently produces the increase in draw ratio and melt strength during stretching.     

Flow of a fluid-solid mixture: Normal stress differences and slip boundary condition

In this paper, using mixture theory we study the flow of a dense suspension, composed of solid particles and a fluid; the emphasis is on the influence of the slip boundary condition and the effect of normal stress differences. Very little work has been done considering both the slip at the walls and the normal stress effects in the frame of a two-component flow. In this paper, the stress tensor for the solid component is modeled as a nonlinear fluid which not only includes the viscous effects but also the normal stress effects; the fluid constituent is modeled as a viscous fluid. We look at the flow between two flat plates.