Molecular Dynamics Approach for Predicting Release Temperatures of Noble Gases in Presolar Nanodiamonds

Presolar meteoritic nanodiamond grains carry an array of isotopically distinct noble gas components and provide information on the history of nucleosynthesis, galactic mixing, and the formation of the solar system. In this paper, we develop a molecular dynamics approach to predict the thermal release pattern of implanted noble gases (He and Xe) in nanodiamonds. We provide atomistic details of the unimodal temperature release distribution for He and a bimodal behavior for Xe. Intriguingly, our model shows that the thermal release process of noble gases is highly sensitive to the impact and annealing parameters, as well as the position of the implanted ion in the crystal lattice and morphology of the nanograin. In addition, the model elegantly explains the unimodal and bimodal patterns of noble gas release via the interstitial and substitutional types of defects formed. In summary, our simulations confirm that low-energy ion implantation is a viable way to incorporate noble gases into nanodiamonds, and we provide an explanation of the experimentally observed peculiarities of gas release.