Molecular Dynamics Analysis of the Solid-State Bonding Mechanism and High Strain Rate Response for (111)-Oriented Nanotwinned Silver

SC Liu and S Zhao and DL Zhang and TY Wang and C Liang and SJ Shi and H Li and XC Zhao and G Zhang and YJ Huo, ACS APPLIED MATERIALS & INTERFACES, 17, 23308-23321 (2025).

DOI: 10.1021/acsami.5c00590

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.

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