%0 Journal Article
%T Stability of hydrogen in tungsten with carbon impurity: a first-principles study<br>带有碳杂质的钨中氢稳定性的第一性原理研究
%A Jin Shuo
%A Sun Lu
%A <br>金硕
%A 孙璐
%J 物理学报
%D 2012
%I 
%X Stability of hydrogen（H） in tungsten（W） with carbon（C） impurity is investigated by using the first-principles method.In intrinsic W,C exhibits a week attractive interaction with H at a distance of 2.5A,and it is the most stable site of H in the bulk W with C.In the presence of the monovacancy in W,H prefers to bind onto an isosurface of the same charge density of 0.10 A-3,due to the existence of C.Our research finds that the monovacancy in W can contain only ten H atoms and H molecule cannot be formed in comparison with the result without C,suggesting a strong effect of C on H stability in W.When two C atoms exit in the vacancy,the charge density of the isosurface that H binds onto is 0.13 A-3.
%K hydrogen (H)
%K carbon (C)
%K tungsten(W)
%K first-principles method<br>氢(H)
%K 碳(C)
%K 钨(W)
%K 第一性原理方法
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=29DF2CB55EF687E7EFA80DFD4B978260&aid=2C2DE33E892A8820411E3EF28DECC273&yid=99E9153A83D4CB11&vid=1D0FA33DA02ABACD&iid=E158A972A605785F&sid=EF5C91DFC4FAC29F&eid=EF5C91DFC4FAC29F&journal_id=1000-3290&journal_name=物理学报&referenced_num=0&reference_num=37