%0 Journal Article
%T COMPUTER SIMULATION OF THE MATERIALS BEHAVIOUR AT THE ELECTRONIC AND ATOMIC SCALE<br>电子和原子层次材料行为的计算机模拟
%A HU Zhuangqi
%A WANG Luhong
%A LIU Yi
%A <br>胡壮麒
%A 王鲁红
%A 刘轶
%J 材料研究学报
%D 1998
%I 
%X Advanced theoretical-computational techniques combined with the power of computers provide an understanding of matter at the electronic and atomic scale with an unprecedented level of detail and accuracy, enabling the materials design and properties prediction to realize. Firstly in this review paper, the progress of the theoretical calculation methods has been summarized, briefly introducing band structure calculation, molecular cluster calculation, local density functional theory, bond order, interatomic potential, embedded atom potential, N-body potential, Monte Carlo method.molecular dynamics method, pair analysis, pair distribution function. bond orientational order etc. The second part of this review paper introduces some ex.mples of application and interesting results. BYusing discrete variational X. method and molecular dynamics calculation, a number of recent new materials have been selected to study typical problems, such as electronic structure mechanism of improving the ductility of Ni3Al by alloying, new calculation method to predict the material hardness, environmental embrittlement of Co3Ti; influence of S, P and other impurities on the interface cohesion of Ni/Ni3Al; influence of H, O, Mn and V on the ductility of TiAl as well as Nb on the ductility of Ti3Al; substitution behavior of alloying elements in TiNi, TiAl and Ti3Al; alloy design of a hotcorrosion-resistant single crystal Ni-base superalloy; phase transformation under extremely rapid cooling rate or super high pressure which are very difficult to be realized by experimental methods, criterion of amorphous formation; calculation of Gibbs free energy and other thermodynamics parameters, and filling ability of metals in carbon nanotubes, etc.
%K 合金设计
%K 电子层次
%K 电子层次
%K 计算机模拟
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=5B3AB970F71A803DEACDC0559115BFCF0A068CD97DD29835&cid=84529CA2B2E519AC&jid=C101C4C04993B4D94FCD8446E6CBEB3B&aid=5EFA29AC74C8B050&yid=8CAA3A429E3EA654&vid=59906B3B2830C2C5&iid=CA4FD0336C81A37A&sid=CA4FD0336C81A37A&eid=2A8D03AD8076A2E3&journal_id=1005-3093&journal_name=材料研究学报&referenced_num=19&reference_num=29