Effects of Cold-Rolling/Aging Treatments on the Shape Memory Properties of Ti49.3Ni50.7 Shape Memory Alloy.

In this study, the combined effects of strengthening, precipitates, and textures on the shape recovery ability and superelasticity of thermomechanically treated Ti49.3Ni50.7 shape memory alloy (SMA) in both the rolling and transverse directions were studied by experimental measurements and theoretical calculations. Experimental results and theoretical calculations showed that the 300 °C × 100 h aged specimen exhibited the best shape memory effect because it possessed the most favorable textures, highest matrix strength, and most beneficially coherent stress induced by Ti3Ni4 precipitates. The 30% cold-rolled and then 300 °C × 100 h aged specimen exhibited the highest strength and superelasticity; however, its shape recovery ability was not as good as expected because the less favorable textures and the high strength inhibited the movements of dislocations and martensite boundaries. Therefore, to achieve the most optimal shape memory characteristics of Ni-rich TiNi SMAs, the effects of textures, matrix strength, and internal defects, such as Ti3Ni4 precipitates and dislocations, should all be carefully considered and controlled during thermomechanical treatments.

Role of direct electron-phonon coupling across metal-semiconductor interfaces in thermal transport via molecular dynamics.

Motivated by significant interest in metal-semiconductor and metal-insulator interfaces and superlattices for energy conversion applications, we developed a molecular dynamics-based model that captures the thermal transport role of conduction electrons in metals and heat transport across these types of interface. Key features of our model, denoted eleDID (electronic version of dynamics with implicit degrees of freedom), are the natural description of interfaces and free surfaces and the ability to control the spatial extent of electron-phonon (e-ph) coupling. Non-local e-ph coupling enables the energy of conduction electrons to be transferred directly to the semiconductor/insulator phonons (as opposed to having to first couple to the phonons in the metal). We characterize the effect of the spatial e-ph coupling range on interface resistance by simulating heat transport through a metal-semiconductor interface to mimic the conditions of ultrafast laser heating experiments. Direct energy transfer from the conduction electrons to the semiconductor phonons not only decreases interfacial resistance but also increases the ballistic transport behavior in the semiconductor layer. These results provide new insight for experiments designed to characterize e-ph coupling and thermal transport at the metal-semiconductor/insulator interfaces.

Mesodynamics with implicit degrees of freedom.

Mesoscale phenomena--involving a level of description between the finest atomistic scale and the macroscopic continuum--can be studied by a variation on the usual atomistic-level molecular dynamics (MD) simulation technique. In mesodynamics, the mass points, rather than being atoms, are mesoscopic in size, for instance, representing the centers of mass of polycrystalline grains or molecules. In order to reproduce many of the overall features of fully atomistic MD, which is inherently more expensive, the equations of motion in mesodynamics must be derivable from an interaction potential that is faithful to the compressive equation of state, as well as to tensile de-cohesion that occurs along the boundaries of the mesoscale units. Moreover, mesodynamics differs from Newton's equations of motion in that dissipation--the exchange of energy between mesoparticles and their internal degrees of freedom (DoFs)--must be described, and so should the transfer of energy between the internal modes of neighboring mesoparticles. We present a formulation where energy transfer between the internal modes of a mesoparticle and its external center-of-mass DoFs occurs in the phase space of mesoparticle coordinates, rather than momenta, resulting in a Galilean invariant formulation that conserves total linear momentum and energy (including the energy internal to the mesoparticles). We show that this approach can be used to describe, in addition to mesoscale problems, conduction electrons in atomic-level simulations of metals, and we demonstrate applications of mesodynamics to shockwave propagation and thermal transport.