Wigner energy in irradiated graphite: A first-principles study

First-principles calculations were performed to examine the defect-induced energy storage in graphite. The accumulation of resulting from inducing defects graphite is a well-known phenomenon. Given recent interest exploiting this process for energy-storing purposes, more careful investigation necessary. Some earliest studies damaged graphite, and stored associated with that, motivated by technological issues nuclear reactor operation. A large number excited state defects, example Frenkel pairs, can be generated through bombardment high-energy neutrons. sudden release (also called Wigner energy) poses serious concern safe operation reactors. At same time, controlled defect generation using neutron/ion irradiation might represent potential mechanism. In recently published papers, design an integrated system that couples effect-based storing was proposed. To accurately estimate performance achieved terms density generation, functional theory (DFT) based first-principles performed. work, modeled two ways - pair overlapping collision cascade methods. former done ab initio molecular dynamics (AIMD) simulations, latter combined classical (MD) AIMD simulations. agreement between calculated experimental results how changes dosage suggests model could useful on-going research into as medium.