%0 Journal Article
%T High-Pressure Behaviour of β-HMX Crystal Studied by DFT-LDA
%A 廉丹
%A 逯来玉
%A 魏冬青
%A 张庆明
%A 龚自正
%A 郭永新
%J 中国物理快报
%D 2008
%I 
%X Density functional theory （DFT） with local density approximation （LDA） is employed to study the structural and electronic properties of the high explosive octahydro- 1,3,5, 7-tetranitro-1,3, 5, 7-tetrazocine （HMX） under high pressure compression up to 40 GPa. Pressure dependences of the cell volume, lattice constants, and molecular geometry of solid β-HMX are presented and discussed. It is found that N-N and N-C bonds are subject to significant change. This may implies that these bonds may be related to the sensitivity. The band gap is calculated and plotted as a function of pressure. Compared the experimental results with other theoretical works we find that LDA gives good results.
%K 高压环境
%K β-HMX
%K DFT-LDA
%K 密度函数理论
%K 电子压缩
%K 物理学
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=E27DA92E19FE279A273627875A70D74D&aid=B3AE88AFEE4178B891BDF2ECBD7E12C1&yid=67289AFF6305E306&vid=C5154311167311FE&iid=38B194292C032A66&sid=7E7F5B01D43BD73F&eid=F52FA2254444BE97&journal_id=0256-307X&journal_name=中国物理快报&referenced_num=0&reference_num=19