%0 Journal Article
%T First-principles investigation on solution hardening of interstitial impurity elements (O, N) in gamma-TiA1<br>
%A Longguang ZHOU
%A Lianlong HE
%A Lin DONG
%A Caibei ZHANG
%A <br>
%J 材料科学技术学报
%D 2000
%I 
%X We have calculated the electronic structures of O-doped and N-doped gamma -TiAl using the first-principles discrete variational method (DVM) with the aim to understand the solution hardening effects of oxygen and nitrogen in gamma -TiAl. Our combination analysis on the electronic density, density of states (DOS) and the local environment total bond orders (LTBO) will show that, X atom (X is O or. N) can strongly bind with its six surrounding atoms via electronic hybridizations of Ti-3d/X-2p and Al-3p/X-2p. As a sequence, there forms a "hard" cohesive region around the impurity atom. A pinning model based on the calculations is proposed to explain the hardening effects. The consistent results are obtained between the present calculation and formal test experiments.
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=5B3AB970F71A803DEACDC0559115BFCF0A068CD97DD29835&cid=84529CA2B2E519AC&jid=324DC3CAB22330DB19158AE0A9B7BFA5&aid=0414581D44BFD9915F9319C11C777AA9&yid=9806D0D4EAA9BED3&vid=7801E6FC5AE9020C&iid=B31275AF3241DB2D&sid=03EE8EDD44A3D4BE&eid=39E48869A719B9DE&journal_id=1005-0302&journal_name=材料科学技术学报&referenced_num=0&reference_num=0