Executive Summary : | The properties of materials under extreme conditions are crucial for aerospace and defense applications. The behavior of materials under shock loading is particularly important. Despite extensive experimental and computational studies on elastic, plastic, and creep deformations of bulk metal (BMGs), only a small fraction of them cover shock deformation. Most studies report experimental observations, which often lack insight into ultra-fast mechanisms at the atomistic length-scale. Issues such as composition, nanocrystalline inclusions, quenching rate, and shock-induced rejuvenation of metallic glasses remain unresolved. Atomistic simulations can offer a detailed view of these processes, complementing experimental observations. This project aims to explore these aspects using conventional and accelerated molecular dynamics (MD) simulations. The study will examine ternary glasses of composition, Zr(1-x-y)Cu(x)Al(y), which provide a two-dimensional composition space. The project also proposes examining the effects of embedded crystalline phases on the mechanism of shock deformation. The process of shock loading involves two timescales: the deformation itself has extremely high strain rates, and the structural changes in the sample occur at a slower pace. Conventional MD simulations can capture the loading strain rate, while accelerated MD methods capture the slower structural relaxation following the deformation. The simulations will yield a large data-set with variations in composition, quenching rate, and strain rate, which can be used for developing data-driven models through machine learning schemes. |