Stress-dependent activation entropy in thermally activated cross-slip of dislocations.

Cross-slip of screw dislocations in crystalline solids is a stress-driven thermally activated process essential to many phenomena during plastic deformation, including dislocation pattern formation, strain hardening, and dynamic recovery. Molecular dynamics (MD) simulation has played an important role in determining the microscopic mechanisms of cross-slip. However, due to its limited timescale, MD can only predict cross-slip rates in high-stress or high-temperature conditions. The transition state theory can predict the cross-slip rate over a broad range of stress and temperature conditions, but its predictions have been found to be several orders of magnitude too low in comparison to MD results. This discrepancy can be expressed as an anomalously large activation entropy whose physical origin remains unclear. Here, we resolve this discrepancy by showing that the large activation entropy results from anharmonic effects, including thermal softening, thermal expansion, and soft vibrational modes of the dislocation. We expect these anharmonic effects to be significant in a wide range of stress-driven thermally activated processes in solids.

Mechanism and energetics of 〈c + a〉 dislocation cross-slip in hcp metals.

Hexagonal close-packed (hcp) metals such as Mg, Ti, and Zr are lightweight and/or durable metals with critical structural applications in the automotive (Mg), aerospace (Ti), and nuclear (Zr) industries. The hcp structure, however, brings significant complications in the mechanisms of plastic deformation, strengthening, and ductility, and these complications pose significant challenges in advancing the science and engineering of these metals. In hcp metals, generalized plasticity requires the activation of slip on pyramidal planes, but the structure, motion, and cross-slip of the associated [Formula: see text] dislocations are not well established even though they determine ductility and influence strengthening. Here, atomistic simulations in Mg reveal the unusual mechanism of [Formula: see text] dislocation cross-slip between pyramidal I and II planes, which occurs by cross-slip of the individual partial dislocations. The energy barrier is controlled by a fundamental step/jog energy and the near-core energy difference between pyramidal [Formula: see text] dislocations. The near-core energy difference can be changed by nonglide stresses, leading to tension-compression asymmetry and even a switch in absolute stability from one glide plane to the other, both features observed experimentally in Mg, Ti, and their alloys. The unique cross-slip mechanism is governed by common features of the generalized stacking fault energy surfaces of hcp pyramidal planes and is thus expected to be generic to all hcp metals. An analytical model is developed to predict the cross-slip barrier as a function of the near-core energy difference and applied stresses and quantifies the controlling features of cross-slip and pyramidal I/II stability across the family of hcp metals.

Atomistic Study of the Effect of Hydrogen on the Tendency toward Slip Planarity in Bcc Iron.

H-enhanced slip planarity is generally explained in terms of H-reducing stacking fault energy in fcc systems. Here, we showed that H-decreasing dislocation line energies can enhance the tendency toward slip planarity in bcc Fe through systematically studying the interaction between H and 1/2 <111> {110} dislocations using the EAM potential for Fe-H systems. It was found that the binding energy of H, the excess H in the atmosphere, and the interaction energy of H increased with edge components, leading to larger decrements in the line energies of the edge and increased mixed dislocations than those of a screw dislocation. The consequence of such interaction patterns is an increment in the energy change in the system when the edge and mixed dislocations are converted to screw dislocations as compared to the H-free cases. The cross-slip in bcc Fe is thus suppressed by H, increasing the tendency toward slip planarity.

Dislocation dynamics modelling of the creep behaviour of particle-strengthened materials.

Plastic deformation in crystalline materials occurs through dislocation slip and strengthening is achieved with obstacles that hinder the motion of dislocations. At relatively low temperatures, dislocations bypass the particles by Orowan looping, particle shearing, cross-slip or a combination of these mechanisms. At elevated temperatures, atomic diffusivity becomes appreciable, so that dislocations can bypass the particles by climb processes. Climb plays a crucial role in the long-term durability or creep resistance of many structural materials, particularly under extreme conditions of load, temperature and radiation. Here we systematically examine dislocation-particle interaction mechanisms. The analysis is based on three-dimensional discrete dislocation dynamics simulations incorporating impenetrable particles, elastic interactions, dislocation self-climb, cross-slip and glide. The core diffusion dominated dislocation self-climb process is modelled based on a variational principle for the evolution of microstructures, and is coupled with dislocation glide and cross-slip by an adaptive time-stepping scheme to bridge the time scale separation. The stress field caused by particles is implemented based on the particle-matrix mismatch. This model is helpful for understanding the fundamental particle bypass mechanisms and clarifying the effects of dislocation glide, climb and cross-slip on creep deformation.