Stochastic core-shell (SCS) approximation for accelerated atomistic modeling of irradiation-induced damage in materials

E Torres and C Maxwell and TP Kaloni, COMPUTATIONAL MATERIALS SCIENCE, 209, 111337 (2022).

DOI: 10.1016/j.commatsci.2022.111337

Understanding irradiation effects on the structure and properties of materials is crucial for the development of advanced nuclear technologies. Molecular dynamics (MD) simulations are suitable for the study of irradiation induced damage in materials with atomistic resolution. However, MD simulation of structural damage through collision cascades is computationally expensive, and therefore it is impractical for the study of cumulative irradiation-induced effects in materials due to long-term exposure to irradiation. To overcome this limitation, we propose a stochastic core-shell (SCS) approximation of collision cascades, which is capable of reproducing the defect structures produced by primary radiation damage in MD simulations. The SCS retains the characteristic damage for a given primary knock-on atom energy and system temperature, but without the explicit simulation of the preceding collision cascade. Thus, the method provides an efficient approach to investigate irradiation-induced damage in materials using MD simulations. We demonstrate the application of the SCS method to the investigation of irradiation-induced microstructural effects in -zirconium.

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