Kinetic Monte Carlo codedevelopment and application on the formation of hydrogen-vacancy clusters in tungsten
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We have developed an object kinetic Monte Carlo (OKMC) code and simulated hydrogen-vacancy clustering behavior and dependence on temperature and hydrogen-vacancy ratio in tungsten. For each of the temperatures we simulated from 300 K to 1000 K, HnV clusters with smaller n form before those with larger n. The elevating temperature leads to a decrease in hydrogen vacancies: H10V and H9V clusters dominate at 300 K and 600 K, whereas H5V, H6V, and H7V clusters dominate when the temperature reaches 1000 K. Furthermore, only HnV clusters with smaller n formed when a lower hydrogen-vacancy ratio was used due to insufficient availability of hydrogen atoms to occupy vacancies. The results suggest hydrogen emission occurs very rarely at lower temperatures, while higher temperatures facilitate the dissociation of hydrogen from HnV clusters.
Keywordstungsten hydrogen vacancy KMC
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