The role of carbon allotropes on the radiation resistance of Cu-based nanocomposites: An atomistic, energetic, and thermodynamic perspective

M Amini and B Azadegan and H Akbarzadeh and R Gharaei, COMPUTATIONAL MATERIALS SCIENCE, 211, 111518 (2022).

DOI: 10.1016/j.commatsci.2022.111518

Carbon allotropes can be considered as an excellent radiation resistance enhancer in metal-Graphene nano-composites (NCs). Many research groups studied the radiation resistance and interface stability of metal- Graphene NCs and revealed that Graphene can improve the radiation resistance of NCs under irradiation. Other allotropes of carbon have not been studied up to now. Therefore, in this work, four Cu-based NCs such as Cu-Graphene, Cu-Graphyne, Cu-Graphdiyne, and Cu-Graphane were studied by molecular dynamics (MD) to understand the role of carbon allotropes on the radiation resistance of Cu-based NCs. Compared with pure copper; four Cu-based NCs have fewer residual defects in the bulk region after irradiation. The results demon-strated that the interface of these NCs acts as a sink for radiation-induced defects, and preferentially traps in-terstitials over vacancies. The results of energetic calculations indicate the defect formation energy is reduced in the vicinity of interface regions. Compared with Cu-Graphyne and Cu-Graphdiyne, Cu- Graphene and Cu-Graphane have low segregation energy for interstitial emission mechanism to annihilate vacancies. Also, Cu/ Graphane/Cu interface has a higher strength of interaction and attraction with vacancies due to the low value of vacancy formation energy (E-vac). Thermodynamic and structural analyses reveal that Graphdiyne plane isn't a stable plane during collision cascades. The results of this study can provide a fundamental perspective on the radiation resistance of Cu- based NCs including different carbon allotropes to select the best allotrope to improve the radiation resistance of NC for using in extreme radiation environments.

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