Quantitative and well-targeted design of modern alloys is extremely challenging due to their immense compositional space. When considering only 50 elements for compositional blending the number of possible alloys is practically infinite, as is the associated unexplored property realm. In this paper, we present a simple property-targeted quantitative design approach for atomic-level complexity in complex concentrated and high-entropy alloys, based on quantum-mechanically derived atomic-level pressure approximation. It allows identification of the best suited element mix for high solid-solution strengthening using the simple electronegativity difference among the constituent elements. This approach can be used for designing alloys with customized properties, such as a simple binary NiV solid solution whose yield strength exceeds that of the Cantor high-entropy alloy by nearly a factor of two. This study provides general design rules that enable effective utilization of atomic level information to reduce the immense degrees of freedom in compositional space without sacrificing physics-related plausibility.

Metallic glasses are known for their outstanding mechanical strength. However, the microscopic mechanism of failure in metallic glasses is not well-understood. In this article we discuss elastic, anelastic and plastic behaviors of metallic glasses from the atomistic point of view, based upon recent results by simulations and experiments. Strong structural disorder affects all properties of metallic glasses, but the effects are more profound and intricate for the mechanical properties. In particular we suggest that mechanical failure is an intrinsic behavior of metallic glasses, a consequence of stress-induced glass transition, unlike crystalline solids which fail through the motion of extrinsic lattice defects such as dislocations.

We directly observed time-dependent real-space atom-atom dynamic correlations in liquid water using inelastic x-ray scattering.