Development of a Molecular Dynamics Method with Heat Transfer into Bulk for Ion Injection into Materials

When an ion or atom is injected into a target material, the incident energy increases the temperature around the injection point. Owing to the energy transfer to the surrounding atoms, the temperature of the material recovers to the initial temperature in the real system because heat is transferred to the bulk of material which consists of an almost infinite number of atoms. However, if we simulate the system by the molecular dynamics (MD) method, it is difficult to prepare a sufficiently large system to calculate the process of heat transfer to the bulk. Therefore, in this study, we develop an MD simulation model which includes the effect of heat transfer to the bulk by solving heat conduction equation. The simulation result shows that the process of heat removal proceeds on a time scale of approximately 1000 times slower than the time scale of the incident energy transfer from the incident atom to the target material.
source:https://doi.org/10.1585/pfr.15.2403073