A Molecular Dynamics Study of Ag-Ni Nanometric Multilayers: Thermal Behavior and Stability.

Nanometric multilayers composed of immiscible Ag and Ni metals were investigated by means of molecular dynamics simulations. The semi-coherent interface between Ag and Ni was examined at low temperatures by analyzing in-plane strain and defect formation. The relaxation of the interface under annealing conditions was also considered. With increasing temperature, a greater number of atomic planes participated in the interface, resulting in enhanced mobility of Ag and Ni atoms, as well as partial dissolution of Ni within the amorphous Ag. To mimic polycrystalline layers with staggered grains, a system with a triple junction between a silver single layer and two grains of nickel was examined. At high temperatures (900 K and 1000 K), the study demonstrated grain boundary grooving. The respective roles of Ni and Ag mobilities in the first steps of grooving dynamics were established. At 1100 K, a temperature close but still below the melting point of Ag, the Ag layer underwent a transition to an amorphous/premelt state, with Ni grains rearranging themselves in contact with the amorphous layer.

Atomistic Simulations of the Crystalline-to-Amorphous Transformation of γ-Al2O3 Nanoparticles: Delicate Interplay between Lattice Distortions, Stresses, and Space Charges.

The size-dependent phase stability of γ-Al2O3 was studied by large-scale molecular dynamics simulations over a wide temperature range from 300 to 900 K. For the γ-Al2O3 crystal, a bulk transformation to α-Al2O3 by an FCC-to-HCP transition of the O sublattice is still kinetically hindered at 900 K. However, local distortions of the FCC O-sublattice by the formation of quasi-octahedral Al local coordination spheres become thermally activated, as driven by the partial covalency of the Al-O bond. On the contrary, spherical γ-Al2O3 nanoparticles (NPs) (with sizes of 6 and 10 nm) undergo a crystalline-to-amorphous transformation at 900 K, which starts at the reconstructed surface and propagates into the core through collective displacements of anions and cations, resulting in the formation of 7- and 8-fold local coordination spheres of Al. In parallel, the reconstructed Al-enriched surface is separated from the stoichiometric core by a diffuse Al-depleted transition region. This compositional heterogeneity creates an imbalance of charges inside the NP, which induces a net attractive Coulombic force that is strong enough to reverse the initial stress state in the NP core from compressive to tensile. These findings disclose the delicate interplay between lattice distortions, stresses, and space-charge regions in oxide nanosystems. A fundamental explanation for the reported expansion of metal-oxide NPs with decreasing size is provided, which has significant implications for, e.g., heterogeneous catalysis, NP sintering, and additive manufacturing of NP-reinforced metal matrix composites.

Atomistic Assessment of Melting Point Depression and Enhanced Interfacial Diffusion of Cu in Confinement with AlN.

The continuing trend in heterogeneous integration (i.e., miniaturization and diversification of devices and components) requires a fundamental understanding of the phase stability and diffusivity of nanoconfined metals in functional nanoarchitectures, such as nanomultilayers (NMLs). Nanoconfinement effects, such as interfacial melting and anomalous fast interfacial diffusion, offer promising engineering tools to enhance the reaction kinetics at low temperatures for targeted applications in the fields of joining, solid-state batteries, and low-temperature sintering technologies. In the present study, the phase stability and atomic mobility of confined metals in Cu/AlN NMLs were investigated by molecular dynamics, with the interatomic potential compared to the ab initio calculations of the Cu/AlN interface adhesion energy. Simulations of the structural evolution of Cu/AlN nanomultilayers upon heating in dependence on the Cu nanolayer thickness demonstrate the occurrence of interfacial premelting, a melting point depression, as well as extraordinary fast solid-state diffusion of confined Cu atoms along the defective heterogeneous interfaces. The model predictions rationalize recent experimental observations of premelting and anomalous fast interface diffusion of nanoconfined metals in nanostructured Cu/AlN brazing fillers at strikingly low temperatures.

Embracing the Chaos: Alloying Adds Stochasticity to Twin Embryo Growth.

High-throughput atomistic simulations reveal the unique effect of solute atoms on twin variant selection in Mg-Al alloys. Twin embryo growth first undergoes a stochastic incubation stage when embryos choose which twin variant to adopt, and then a deterministic growth stage when embryos expand without changing the selected twin variant. An increase in Al composition promotes the stochastic incubation behavior on the atomic level due to nucleation and pinning of interfacial disconnections. At compositions above a critical value, disconnection pinning results in multiple twin variant selection.

Ultrahigh Energy Absorption Multifunctional Spinodal Nanoarchitectures.

Nanolattices are promoted as next-generation multifunctional high-performance materials, but their mechanical response is limited to extreme strength yet brittleness, or extreme deformability but low strength and stiffness. Ideal impact protection systems require high-stress plateaus over long deformation ranges to maximize energy absorption. Here, glassy carbon nanospinodals, i.e., nanoarchitectures with spinodal shell topology, combining ultrahigh energy absorption and exceptional strength and stiffness at low weight are presented. Noncatastrophic deformation up to 80% strain, and energy absorption up to one order of magnitude higher than for other nano-, micro-, macro-architectures and solids, and state-of-the-art impact protection structures are shown. At the same time, the strength and stiffness are on par with the most advanced yet brittle nanolattices, demonstrating true multifunctionality. Finite element simulations show that optimized shell thickness-to-curvature-radius ratios suppress catastrophic failure by impeding propagation of dangerously oriented cracks. In contrast to most micro- and nano-architected materials, spinodal architectures may be easily manufacturable on an industrial scale, and may become the next generation of superior cellular materials for structural applications.

Linear Complexions: Metastable Phase Formation and Coexistence at Dislocations.

The unique three-phase coexistence of metastable B2-FeNi with stable L1_{0}-FeNi and L1_{2}-FeNi_{3} is discovered near edge dislocations in body-centered cubic Fe-Ni alloys using atomistic simulations. Stable nanoscale precipitate arrays, formed along the compression side of dislocation lines and defined as linear complexions, were observed for a wide range of compositions and temperatures. By analyzing the thermodynamics associated with these phase transitions, we are able to explain the metastable phase formation and coexistence, in the process defining new research avenues for theoretical and experimental investigations.