A STUDY OF TEMPERATURE-DEPENDENT VALENCE BOND STRUCTURE OF TITANIUM  

作　　者：X.B. Li Y.Q. Xie Y.Z. Nie H.J. Peng H.J. Tao F.X. Yu 

机构地区：[1]College of Materials Science and Engineering, Central South University, Changsha 410083, China

出　　处：《Acta Metallurgica Sinica(English Letters)》2007年第1期27-34,共8页金属学报（英文版）

基　　金：supported by the National Natural Science Foundation of China(No.50271085).

摘　　要：On the basis of energy and shape method for the determination of the valence bond （ VB ） structures of crystal, the valence bond structure of titanium is redetermined at room temperature and calculated in the whole temperature range of 0-1943K. The outer shell electronic distribution of Ti is ec^29907. （sc^0.4980 ＋ dc^2.4927） ef^1.0098 in crystal. The temperature dependences of the VB structures of hcp and bcc phases are the same. The VB structures of hcp and bcc phases monotonically increase or decrease with the increase in temperature, but show discontinuous changes at the phase-transformation temperature 1155K.On the basis of energy and shape method for the determination of the valence bond （ VB ） structures of crystal, the valence bond structure of titanium is redetermined at room temperature and calculated in the whole temperature range of 0-1943K. The outer shell electronic distribution of Ti is ec^29907. （sc^0.4980 ＋ dc^2.4927） ef^1.0098 in crystal. The temperature dependences of the VB structures of hcp and bcc phases are the same. The VB structures of hcp and bcc phases monotonically increase or decrease with the increase in temperature, but show discontinuous changes at the phase-transformation temperature 1155K.

关 键 词：valence bond structure TEMPERATURE TITANIUM 

分 类 号：TG24[金属学及工艺—铸造]