High-dose long-time defect evolution in tungsten studied by atomistically informed Object Kinetic Monte Carlo simulations

• Published in: arXiv.org
• Main Authors: Wu, Jintong, Juan-Pablo Balbuena, Hu, Zhiwei, Jantunen, Ville, Barthe, Marie-France, Caturla, Maria Jose, Granberg, Fredric
• Format: Paper
• Language: English
• Published: Ithaca Cornell University Library, arXiv.org 24.09.2024
• Subjects: Clustering; Defects; Dynamic structural analysis; Evolution; Experimental nuclear reactors; Lattice vacancies; Low temperature; Molecular dynamics; Molecular structure; Monte Carlo simulation; Power plants; Radiation dosage; Scale models; Simulation; Time; Tungsten

Irradiation of materials in nuclear test reactors and power plants is known to alter the properties of the material. The irradiation event happening at pico- or nanosecond time scales are affecting the evolution and properties of the material on macroscopic timescales. Classical Molecular Dynamics simulations, which can capture the cascade event, are typically limited to nanosecond time scales, resulting in high dose rates. To achieve experimental dose rates, larger-scale models like Object Kinetic Monte Carlo are used, while they lack atomistic detail. The exact evolution of cascades in the vicinity of pre-existing defects is known to affect the defects formed, and the structure and morphology of the defects produced are crucial to know for determining macroscopic material behavior. Here we introduce a novel approach to integrate full Molecular Dynamics-based cascades into Object Kinetic Monte Carlo to achieve accurate dose rates, with the atomistic level accuracy of cascade overlap in tungsten. Our study reveals that incorporating full cascades significantly influences defect concentration levels. Not only is the concentration affected, but also the cluster statistics. We observe both that the full cascade can promote vacancy clustering at low temperatures and it can split existing voids at higher temperatures. These effects are missing in conventional Object Kinetic Monte Carlo simulations. This can be especially important in more complex materials, where many cascade-overlap effects are present.