Study of size effects in thin films by means of a crystal plasticity theory based on DiFT

In a recent publication, we derived the mesoscale continuum theory of plasticity for multiple-slip systems of parallel edge dislocations, motivated by the statistical-based nonlocal continuum crystal plasticity theory for single-glide due to Yefimov et al. (2004b). In this dislocation field theory (DiFT) the transport equations for both the total dislocation densities and geometrically necessary dislocation densities on each slip system were obtained from the Peach-Koehler interactions through both single and pair dislocation correlations. The effect of pair correlation interactions manifested itself in the form of a back stress in addition to the external shear and the self-consistent internal stress. We here present the study of size effects in single crystalline thin films with symmetric double slip using the novel continuum theory. Two boundary value problems are analyzed: (1) stress relaxation in thin films on substrates subject to thermal loading, and (2) simple shear in constrained films. In these problems, earlier discrete dislocation simulations had shown that size effects are born out of layers of dislocations developing near constrained interfaces. These boundary layers depend on slip orientations and applied loading but are insensitive to the film thickness. We investigate stress response to changes in controlled parameters in both problems. Comparisons with previous discrete dislocation simulations are discussed.Comment: 20 pages, 11 figure

Mesoscale Theory of Grains and Cells: Polycrystals & Plasticity

Solids with spatial variations in the crystalline axes naturally evolve into cells or grains separated by sharp walls. Such variations are mathematically described using the Nye dislocation density tensor. At high temperatures, polycrystalline grains form from the melt and coarsen with time; the dislocations can both climb and glide. At low temperatures under shear the dislocations (which allow only glide) form into cell structures. While both the microscopic laws of dislocation motion and the macroscopic laws of coarsening and plastic deformation are well studied, we hitherto have had no simple, continuum explanation for the evolution of dislocations into sharp walls. We present here a mesoscale theory of dislocation motion. It provides a quantitative description of deformation and rotation, grounded in a microscopic order parameter field exhibiting the topologically conserved quantities. The current of the Nye dislocation density tensor is derived from downhill motion driven by the microscopic Peach--Koehler forces between dislocations, making use of a simple closure approximation. The resulting theory is shown to form sharp dislocation walls in finite time mathematically described by Burgers equation---similar to those seen in the theory of sonic booms and traffic jams. Our finite-difference methods use special upwind and Fourier techniques for dealing with the shock formation. The outcomes of our simulations in one and two dimensions are in good agreement with experiment and other discrete dislocation simulations. These results provide fundamental insights into the basic phenomena of plastic deformation in crystals, and offers predictions for residual stress, cell-structure refinement, and the distinguish features of different hardening stages in plastic deformation.ITR/ASP ACI0085969 DMR-021847

Growth instability due to lattice-induced topological currents in limited mobility epitaxial growth models

The energetically driven Ehrlich-Schwoebel (ES) barrier had been generally accepted as the primary cause of the growth instability in the form of quasi-regular mound-like structures observed on the surface of thin film grown via molecular beam epitaxy (MBE) technique. Recently the second mechanism of mound formation was proposed in terms of a topologically induced flux of particles originating from the line tension of the step edges which form the contour lines around a mound. Through large-scale simulations of MBE growth on a variety of crystalline lattice planes using limited mobility, solid-on-solid models introduced by Wolf-Villain and Das Sarma-Tamborenea in 2+1 dimensions, we propose yet another type of topological uphill particle current which is unique to some lattice, and has hitherto been overlooked in the literature. Without ES barrier, our simulations produce spectacular mounds very similar, in some cases, to what have been observed in many recent MBE experiments. On a lattice where these currents cease to exist, the surface appears to be scale-invariant, statistically rough as predicted by the conventional continuum growth equation.Comment: 10 pages, 12 figure

Mesoscale theory of grains and cells: crystal plasticity and coarsening

Solids with spatial variations in the crystalline axes naturally evolve into cells or grains separated by sharp walls. Such variations are mathematically described using the Nye dislocation density tensor. At high temperatures, polycrystalline grains form from the melt and coarsen with time: the dislocations can both climb and glide. At low temperatures under shear the dislocations (which allow only glide) form into cell structures. While both the microscopic laws of dislocation motion and the macroscopic laws of coarsening and plastic deformation are well studied, we hitherto have had no simple, continuum explanation for the evolution of dislocations into sharp walls. We present here a mesoscale theory of dislocation motion. It provides a quantitative description of deformation and rotation, grounded in a microscopic order parameter field exhibiting the topologically conserved quantities. The topological current of the Nye dislocation density tensor is derived from a microscopic theory of glide driven by Peach-Koehler forces between dislocations using a simple closure approximation. The resulting theory is shown to form sharp dislocation walls in finite time, both with and without dislocation climb.Comment: 5 pages, 3 figure

Stress-free states of continuum dislocation fields: Rotations, grain boundaries, and the Nye dislocation density tensor

We derive general relations between grain boundaries, rotational deformations, and stress-free states for the mesoscale continuum Nye dislocation density tensor. Dislocations generally are associated with long-range stress fields. We provide the general form for dislocation density fields whose stress fields vanish. We explain that a grain boundary (a dislocation wall satisfying Frank's formula) has vanishing stress in the continuum limit. We show that the general stress-free state can be written explicitly as a (perhaps continuous) superposition of flat Frank walls. We show that the stress-free states are also naturally interpreted as configurations generated by a general spatially-dependent rotational deformation. Finally, we propose a least-squares definition for the spatially-dependent rotation field of a general (stressful) dislocation density field.Comment: 9 pages, 3 figure