%0 Journal Article
%T Study on Modification Mechanism of Rare Earth in ZA27 Cast Alloy with Electronic Theory and Molecular Dynamics Method
%A Guili LIU
%A Rongde LI
%A Zhenping ZHOU
%A <br>Guili LIU
%A Rongde LI and Zhenping ZHOU School of Materials Science and Engineering
%A Shenyang University of Technology
%A Shenyang
%A China
%J 材料科学技术学报
%D 2004
%I 
%X A model of liquid ZA27 cast alloy is established according to molecular dynamics theory and an atomic structural model of co-existent α phase and liquid is also presented by means of computer programming. Recursion method is adopted to calculate the electronic structure of RE (rare earth) in grains and around phase boundaries respectively. The calculation shows that RE is more stable around phase boundaries than in grains, which explains the fact that the solution of RE in α phase is less, and RE mainly aggregates in front of phase boundary. The calculations of bonding order integrals also show that RE in front of phases hardly solidify onto the grain surfaces as active element so as to prevent grains growth and refine the grains. As a result, the modification mechanism of RE may be explained from the view of electronic structure.
%K Atomic structural model
%K Recursion method
%K Electronic structure
%K Modification mechanism
%K Rare easth<br>
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=5B3AB970F71A803DEACDC0559115BFCF0A068CD97DD29835&cid=84529CA2B2E519AC&jid=324DC3CAB22330DB19158AE0A9B7BFA5&aid=8D2D96C19EED5D3E&yid=D0E58B75BFD8E51C&vid=A04140E723CB732E&iid=94C357A881DFC066&sid=CD26609C367AC9C8&eid=4964C30D71DF45FF&journal_id=1005-0302&journal_name=材料科学技术学报&referenced_num=1&reference_num=20