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 

作者机构：College of Materials Science and Engineering Central South University Changsha 410083 China 

出 版 物：《Acta Metallurgica Sinica(English Letters)》 (金属学报（英文版）)

年 卷 期：2007年第20卷第1期

页      面：27-34页

核心收录：

学科分类：080503[工学-材料加工工程] 0817[工学-化学工程与技术] 0806[工学-冶金工程] 08[工学] 0807[工学-动力工程及工程热物理] 0805[工学-材料科学与工程（可授工学、理学学位）] 0802[工学-机械工程] 0703[理学-化学] 0811[工学-控制科学与工程] 080201[工学-机械制造及其自动化] 

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

主　　题：valence bond structure temperature titanium 

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.