This study presents a dual approach combining molecular dynamics simulations and experimental analysis to explore the sintering behavior of copper (Cu) nanoparticles. Our simulation model comprises 240 nanoparticles, through which we systematically examine the coalescence kinetics during the sintering process. The simulations provide a detailed view of the particle interactions, structural evolution, and the mechanisms driving nanoparticle fusion at the atomic level. Complementing the simulations, we conducted 3D reconstructions using Focused Ion Beam Scanning Electron Microscopy (FIB-SEM) to characterize the microstructure of the sintered nanoparticles. This hybrid approach not only deepens our understanding of the fundamental processes governing the sintering of Cu nanoparticles but also bridges the gap between theoretical predictions and experimental observations, offering insights into the optimization of sintering processes in practical applications.

In a material under stress, grain boundaries may give rise to stress discontinuities. The stress state at grain boundaries strongly affects microscopic processes, such as diffusion and segregation, as well as failure initiation, such as fatigue, creep, and corrosion. Here the general condition of incompatibility stress at grain boundaries is studied with a bicrystal model for linear elastic materials. In materials with cubic crystal structures, it is proven that hydrostatic stress does not lead to a stress discontinuity at grain boundaries. For bicrystals with inclined grain boundaries under uniaxial stress, the extreme values of the incompatibility stress as a function of the inclination angle are obtained by a simulated annealing method. A simple criterion is proposed to classify cubic materials into three groups. For cubic crystals with at most moderate anisotropy, the highest incompatibility stress occurs when the grain boundary plane is perpendicular to the uniaxial stress. For highly anisotropic materials, such as alkali metals and polymorphic high-temperature phases, the highest incompatibility stress occurs on grain boundaries with an inclination of about 47^o.

Superelastic metallic materials possessing large recoverable strains are widely used in automotive, aerospace and energy conversion industries. Superelastic materials working at high temperatures and with a wide temperature range are increasingly required for demanding applications. Until recently, high-temperature superelasticity has only been achievable with multicomponent alloys fabricated by complex processes. In this study, a novel framework of multi-scale models enabling texture and microstructure design is proposed for high-performance NiTi fabrication via laser powder bed fusion. Based on the developed framework, a Ni-lean Ni(49.4 at.%)-Ti alloy is, for the first time, endowed with a 4% high-temperature compressive superelasticity. A 001 texture, unfavorable for plastic slip, is created to realize enhanced functionality. The unprecedented superelasticity can be maintained up to 453 K, which is comparable with but has a wider superelastic temperature range (∼110 K) than rare earth alloyed NiTi alloys, previously only realizable with grain refinement, and other complicated post-processing operations. At the same time, its shape memory stability is also improved due to existing textured 100 martensite and intergranular precipitation of Ti₂NiOx. This discovery reframes the way that we design superior performance NiTi based alloys through directly tailoring crystallographic orientations during additive manufacturing.

In a material under stress, grain boundaries may give rise to stress discontinuities. Stress localization is crucial to materials' behavior such as segregation, precipitation, and void nucleation. Here, the stress state at a grain boundary perpendicular to a uniaxial external stress is studied systematically. The grain boundary with the most extreme stress discontinuity is determined for cubic materials within the elastic limit for a bicrystal model. Additionally, grain boundaries with negligible stress discontinuity are identified. The influence of the elastic tensor components, C₁₁, C₁₂, and C₄₄, and grain orientation is studied quantitatively.