Open AccessMechanism of vacancy formation induced by hydrogen in tungsten
Author(s) -
Yinan Liu,
T. Ahlgren,
L. Bukonte,
K. Nordlund,
Xiaolin Shu,
Yi Yu,
Xiao-Chun Li,
Guang-Hong Lü
Publication year - 2013
Publication title -
aip advances
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.421
H-Index - 58
ISSN - 2158-3226
DOI - 10.1063/1.4849775
Subject(s) - tungsten , vacancy defect , hydrogen , cluster (spacecraft) , chemical physics , molecular dynamics , materials science , hexagonal crystal system , mechanism (biology) , chemistry , crystallography , computational chemistry , metallurgy , physics , organic chemistry , quantum mechanics , computer science , programming language
We report a hydrogen induced vacancy formation mechanism in tungsten based on classical molecular dynamics simulations. We demonstrate the vacancy formation in tungsten due to the presence of hydrogen associated directly with a stable hexagonal self-interstitial cluster as well as a linear crowdion. The stability of different self-interstitial structures has been further studied and it is particularly shown that hydrogen plays a crucial role in determining the configuration of SIAs, in which the hexagonal cluster structure is preferred. Energetic analysis has been carried out to prove that the formation of SIA clusters facilitates the formation of vacancies. Such a mechanism contributes to the understanding of the early stage of the hydrogen blistering in tungsten under a fusion reactor environment
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