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Role of hydrogen in stability and mobility of vacancy clusters in tungsten

Tungsten 2022年第3期4卷 219-230页

作者： Hao-Xuan Huang Yu-Hao Li Zhong-Zhu Li Peng-Wei Hou Fang-Fei Ma Qing-Yuan Ren Hong-Bo Zhou Guang-Hong Lu Department of Physics Beihang UniversityBeijing100191China Beijing Key Laboratory of Advanced Nuclear Materials and Physics Beihang UniversityBeijing100191China

We investigated the influence of hydrogen(H)on the stability and mobility of small vacancy clusters in tungsten(W)using the first-principles *** is found that the presence of H not only increases the binding energy of small vacancy clusters but also changes their most favorable configurations,owing to the strong attractive interaction between H and vacancies in ***,the binding energy of di-vacancy changes from negative to positive when the H atoms are *** results suggest that the H addition can significantly promote the stability of small vacancy clusters in *** importantly,although the migration energy barriers of H-vacancy(H-V)complexes are slightly higher than that of pure vacancy clusters,the activation energy required for complexes migration is always lower than that for ***,contrary to the conventional view,the collaborative motion of H and small vacancy clusters is possible,because of the low migration energy *** on the energetic results obtained by first-principles calculations,the mean lifetime and mean diffusion distance of small H-V complexes at different temperatures are examined by the object kinetic Monte Carlo *** small H-V complexes are found to be stable and mobile at moderate temperature,and thus may affect the co-evolution of H and *** results shed light on the important role of H on the vacancy behaviors and provide a good reference for understanding the defects evolution in W.

关键词： Tungsten Hydrogen effects vacancy clusters Stability and mobility Modelling and simulation

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Interaction of point defects with twin boundaries in Au: A molecular dynamics study

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Chinese Physics B 2013年第9期22卷 496-504页

作者： Fayyaz Hussain Sardar Sikandar Hayat Zulfiqar Ali Shah Najmul Hassan Shaikh Aftab Ahmad Department of Physics The Islamia University of Bahawalpur Department of Physics Hazara University

The molecular dynamics simulation technique with many-body and semi-empirical potentials （based on the embedded atom method potentials） has been used to calculate the interactions of point defects with （1 1 1）, （1 1 3）, and （1 2 0） twin boundaries in Au at different temperatures. The interactions of single-, di-, and tri-vacancies （at on- and off-mirror sites） with the twin interfaces at 300 K are calculated. All vacancy clusters are favorable at the on-mirror arrangement near the （1 1 3） twin boundary. Single- and di-vacancies are more favorable at the on-mirror sites near the （1 1 l） twin boundary, while they are favorable at the oft-mirror sites near the （1 2 0） twin boundary. Almost all vacancy clusters energetically prefer to lie in planes closest to the interface rather than away from it, except for tri-vacancies near the （1 2 0） interface at the off-mirror site and for 3.3 and 3.4 vacancy clusters at both sites near the （1 1 1） interface, which are favorable away from the interface. The interaction energy is high at high temperatures.

关键词： molecular dynamics twin boundaries vacancy clusters gold

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