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Molecular dynamics simulations are employed to study the mechanical properties of nanoporous CuxZr1-x metallic glasses (MGs) with five different compositions, x = 0.28, 0.36, 0.50, 0.64, and 0.72, and porosity in the range 0.1 < ϕ < 0.7. Results from tensile loading simulations indicate a strong dependence of Young's modulus, E, and Ultimate Tensile Strength (UTS) on porosity and composition. By increasing the porosity from ϕ = 0.1 to ϕ = 0.7, the topology of the nanoporous MG shifts from closed cell to open-cell bicontinuous. The change in nanoporous topology enables a brittle-to-ductile transition in deformation and failure mechanisms from a single critical shear band to necking and rupture of ligaments. Genetic Programming (GP) is employed to find scaling laws for E and UTS as a function of porosity and composition. A comparison of the GP-derived scaling laws against existing relationships shows that the GP method is able to uncover expressions that can predict accurately both the values of E and UTS in the whole range of porosity and compositions considered.

Aramid fibers composed of poly(p-phenylene terephthalamide) (PPTA) polymers are attractive materials due to their high strength, low weight, and high shock resilience. Even though they have widely been utilized as a basic ingredient in Kevlar, Twaron, and other fabrics and applications, their intrinsic behavior under intense shock loading is still to be understood. In this work, we characterize the anisotropic shock response of PPTA crystals by performing reactive molecular dynamics simulations. Results from shock loading along the two perpendicular directions to the polymer backbones, [100] and [010], indicate distinct shock release mechanisms that preserve and destroy the hydrogen bond network. Shocks along the [100] direction for particle velocity Up < 2.46 km/s indicate the formation of a plastic regime composed of shear bands, where the PPTA structure is planarized. Shocks along the [010] direction for particle velocity Up < 2.18 km/s indicate a complex response regime, where elastic compression shifts to amorphization as the shock is intensified. While hydrogen bonds are mostly preserved for shocks along the [100] direction, hydrogen bonds are continuously destroyed with the amorphization of the crystal for shocks along the [010] direction. Decomposition of the polymer chains by cross-linking is triggered at the threshold particle velocity Up = 2.18 km/s for the [010] direction and Up = 2.46 km/s for the [100] direction. These atomistic insights based on large-scale simulations highlight the intricate and anisotropic mechanisms underpinning the shock response of PPTA polymers and are expected to support the enhancement of their applications. [ABSTRACT FROM AUTHOR]

Molecular dynamics solution is used to study the brittle fracture dynamics for three low-index crack surfaces in crystalline cubic silicon carbide (3C-SiC). The results show significant orientation dependence and also a wide variety of fracture behaviors for different crystallographic planes.