Molecular Dynamics Analysis of the Solid-State Bonding Mechanism and High Strain Rate Response for (1 1 1)-Oriented...

This study employs molecular dynamics simulations to investigate the bonding mechanism and high strain rate response of (1 1 1)-oriented nanotwinned silver (NT-Ag). By constructing one idealized model with atomic-level flatness and one more realistic model considered surface roughness, it uncovers the atomic-level bonding process, revealing that the realistic model proposed more closely replicates real experimental characteristics, thereby demonstrating strong validity. High strain rate tensile tests show NT-Ag possessing a great impact resistance, with toughening mechanisms such as strain-induced amorphization. The study recommends using moderate bonding temperatures (393-593 K) and optimal interference values (around 2-3 nm) to enhance material performance, confirming the potential of NT-Ag for applications in high-strength, extreme environments. These findings provide theoretical guidance for optimizing bonding conditions to improve NT-Ag's durability and toughness in demanding applications.