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

Computational Materials Science(2022)

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摘要
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 α-zirconium.
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关键词
Irradiation,Damage,Cascade,Molecular dynamics,Zirconium
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