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.
基金
supported by the National Natural Science Foundation of China(No.50271085).
