%0 Journal Article
%T CHARACTERISTICS OF METAL-HYDROGEN INTERACTION IN HYDROGEN STORAGE ALLOYS
%A MMorinaga
%A H Yukawa
%A <br>M.Morinaga
%A and
%A H.
%A Yukawa
%J 金属学报(英文版)
%D 2000
%I 
%X The electronic structures are calculated by the DV-Xa molecular orbital method employing small model clusters in order to clarify the roles of the hydride forming elements, A, (e.g., La, Zr Ti, Mg) and non-forming elements, B, (e.g., Ni, Mn, Fe) in hydrogen storage alloys. It is confirmed from this calculation that hydrogen interacts more strongly with hydride non-forming elements, B, than hydride forming elements, A, in agreement with our previous calculations. However,the B-H interaction is enhanced only when some A element exists in the neighborhood. Otherwise, such a B-H interaction never operates in the alloy. In this sense,the coexistence of A and B elements are essential in the constitution of hydrogen storage alloys. Also, it is shown that the A/B compositional ratio of hydrogen storage alloys is understood in terms of a simple parameter, 2Bo(A - B) / /Bo(A - A) Bo(B-B)], where the Bo(A-B), Bo(A-A) and the Bo(B-B) are the bond strengths between atoms given in the parentheses.
%K electronic structure
%K hydrogen storage alloy
%K hydride
%K LaNi5
%K ZrMn2
%K Mg2Ni
%K TiFe<br>
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=5B3AB970F71A803DEACDC0559115BFCF0A068CD97DD29835&cid=AB188D3B70B071C57EB64E395D864ECE&jid=C19B08D052F5FD8445F4BB80A1A5D7BF&aid=91AAF8E981AB8F03FE97F1FC6A5FCF4C&yid=9806D0D4EAA9BED3&vid=FC0714F8D2EB605D&iid=0B39A22176CE99FB&sid=2EAE52BA5B1222A9&eid=4158386E7B9422C8&journal_id=1006-7191&journal_name=金属学报(英文版)&referenced_num=1&reference_num=8