The Third-Order Elastic Constants and Mechanical Properties of 30° Partial Dislocation in Germanium: A Study from the First-Principles Calculations and the Improved Peierls−Nabarro Model

The elastic constants, core width and Peierls stress of partial dislocation in germanium has been investigated based on the first-principles calculations and the improved Peierls−Nabarro model. Our results suggest that the predictions of lattice constant and elastic constants given by LDA are in better agreement with experiment results. While the lattice constant is overestimated at about 2.4% and most elastic constants are underestimated at about 20% by the GGA method. Furthermore, when the applied deformation is larger than 2%, the nonlinear elastic effects should be considered. And with the Lagrangian strains up to 8%, taking into account the third-order terms in the energy expansion is sufficient. Except the original γ—surface generally used before (given by the first-principles calculations directly), the effective γ—surface proposed by Kamimura et al. derived from the original one is also used to study the Peierls stress. The research results show that when the intrinsic−stacking−fault energy (ISFE) is very low relative to the unstable−stacking−fault energy (USFE), the difference between the original γ—surface and the effective γ—surface is inapparent and there is nearly no difference between the results of Peierls stresses calculated from these two kinds of γ—surfaces. As a result, the original γ—surface can be directly used to study the core width and Peierls stress when the ratio of ISFE to the USFE is small. Since the negligence of the discrete effect and the contribution of strain energy to the dislocation energy, the Peierls stress given by the classical Peierls−Nabarro model is about one order of magnitude larger than that given by the improved Peierls−Nabarro model. The result of Peierls stress estimated by the improved Peierls−Nabarro model agrees well with the 2~3 GPa reported in the book of Solid State Physics edited by F. Seitz and D. Turnbull.

Temperature-Dependent Superplasticity and Strengthening in CoNiCrFeMn High Entropy Alloy Nanowires Using Atomistic Simulations

High strength and ductility, often mutually exclusive properties of a structural material, are also responsible for damage tolerance. At low temperatures, due to high surface energy, single element metallic nanowires such as Ag usually transform into a more preferred phase via nucleation and propagation of partial dislocation through the nanowire, enabling superplasticity. In high entropy alloy (HEA) CoNiCrFeMn nanowires, the motion of the partial dislocation is hindered by the friction due to difference in the lattice parameter of the constituent atoms which is responsible for the hardening and lowering the ductility. In this study, we have examined the temperature-dependent superplasticity of single component Ag and multicomponent CoNiCrFeMn HEA nanowires using molecular dynamics simulations. The results demonstrate that Ag nanowires exhibit apparent temperature-dependent superplasticity at cryogenic temperature due to (110) to (100) cross-section reorientation behavior. Interestingly, HEA nanowires can perform exceptional strength-ductility trade-offs at cryogenic temperatures. Even at high temperatures, HEA nanowires can still maintain good flow stress and ductility prior to failure. Mechanical properties of HEA nanowires are better than Ag nanowires due to synergistic interactions of deformation twinning, FCC-HCP phase transformation, and the special reorientation of the cross-section. Further examination reveals that simultaneous activation of twining induced plasticity and transformation induced plasticity are responsible for the plasticity at different stages and temperatures. These findings could be very useful for designing nanowires at different temperatures with high stability and superior mechanical properties in the semiconductor industry.

Alloying effects on the microstructure and mechanical properties of nanocrystalline Ti-based alloyed thin films

The plastic deformation of nanocrystalline Ti alloyed films is mainly mediated by the partial dislocation mechanism emanating from grain boundaries.

Effect of Twin Boundary Motion and Dislocation-Twin Interaction on Mechanical Behavior in Fcc Metals

The interplay of interface and bulk dislocation nucleation and glide in determining the motion of twin boundaries, slip-twin interaction, and the mechanical (i.e., stress-strain) behavior of fcc metals is investigated in the current work with the help of molecular dynamics simulations. To this end, simulation cells containing twin boundaries are subject to loading in different directions relative to the twin boundary orientation. In particular, shear loading of the twin boundary results in significantly different behavior than in the other loading cases, and in particular to jerky stress flow. For example, twin boundary shear loading along ⟨ 112 ⟩ results in translational normal twin boundary motion, twinning or detwinning, and net hardening. On the other hand, such loading along ⟨ 110 ⟩ results in oscillatory normal twin boundary motion and no hardening. As shown here, this difference results from the different effect each type of loading has on lattice stacking order perpendicular to the twin boundary, and so on interface partial dislocation nucleation. In both cases, however, the observed stress fluctuation and “jerky flow” is due to fast partial dislocation nucleation and glide on the twin boundary. This is supported by the determination of the velocity and energy barriers to glide for twin boundary partials. In particular, twin boundary partial edge dislocations are significantly faster than corresponding screws as well as their bulk counterparts. In the last part of the work, the effect of variable twin boundary orientation in relation to the loading direction is investigated. In particular, a change away from pure normal loading to the twin plane toward mixed shear-normal loading results in a transition of dominant deformation mechanism from bulk dislocation nucleation/slip, to twin boundary motion.