(1.中南工業(yè)大學(xué)非平衡材料研究所，長(zhǎng)沙 410083;
2.廣西大學(xué)物理系，南寧 530004)
摘 要: 用固體價(jià)鍵電子理論對(duì)FCC基有序Al-Li金屬間化合物的電子結(jié)構(gòu)進(jìn)行了分析，結(jié)果表明Al原子在這些化合物中雜階狀態(tài)沒有發(fā)生變化。對(duì)結(jié)合能和體彈模量進(jìn)行計(jì)算結(jié)果表明，這些FCC基金屬間化合物的結(jié)合能隨晶包內(nèi)共價(jià)電子數(shù)增加呈線性遞減，而體彈模量則線性增加。還對(duì)計(jì)算結(jié)果與實(shí)驗(yàn)值以及其它方法的計(jì)算結(jié)果進(jìn)行了比較與討論。
關(guān)鍵字: 固體價(jià)鍵理論 Al-Li金屬化合物 電子結(jié)構(gòu) 結(jié)合性能
（1.Central South University of Technology, Changsha 410083 ;
2.Physical Department, Guangxi University, Nanning 530004）
Abstract:Using the valence bond theory of solid, the electronic structure of FCC-base-ordered Al-Li intermetallic compounds has been analysed systematically, the results showed that the hybrid order of Al atom in these compounds is unchanged. The calculation results showed that cohesive energy of these compounds decreases linearly with the increasement of the number of covalent electrons in crystal cells, while bulk modulus linearly increases, and the above results were compared with other results obtained by other calculating method and experiment.
Key words: valence bond theory Al-Li intermetallic compound electronic structure cohesive property
