Insights into irradiation-affected structural evolution and mechanical behavior of amorphous carbon

Abstract

The distinctive hybridization structure of amorphous carbon (a-C) imparts remarkable mechanical and tribological characteristics, making it highly relevant for lubrication applications, particularly in critical sectors such as nuclear energy. In this work, we employed molecular dynamics simulations to examine the effects of irradiation on the structural evolution and mechanical behavior of a-C. The findings indicate that with increasing irradiation doses, the short-range order within the a-C is disrupted, leading to a substantial increase in sp 2 hybridization. Then, nanoindentation simulations revealed a reduction in both hardness and elastic modulus as a consequence of irradiation damage, associated with the transition in hybridization from sp 3 to sp 2 and the associated creation of free volume. Furthermore, nanoscratch mechanical testing showed a slight increase in the friction, primarily attributed to the weakened load-bearing ability of a-C after irradiation. Interestingly, a metastable transition from sp 2 to sp 3 hybridization was observed on the scratched surface, which was concurrently validated by experiments as Raman spectroscopy and TEM-EELS. This study provides a detailed atomic-level mechanism for the irradiation-induced damage on the structural bonding and mechanical properties of a-C, offering guidance for its performance in nuclear reactors and the aerospace industry.