A STUDY OF TEMPERATURE-DEPENDENT VALENCE BOND STRUCTURE OF TITANIUM
来源期刊：Acta Metallurgica Sinica2007年第1期
论文作者：H.J. Tao F.X. Yu H.J. Peng Y.Z. Nie X.B. Li Y.Q. Xie
Key words：valence bond structure; temperature; titanium;
Abstract: 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 ec2.9907 .(sc0.4980 + dc2.4927) ef1.0093 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.
H.J. Tao1，F.X. Yu1，H.J. Peng1，Y.Z. Nie1，X.B. Li1，Y.Q. Xie1
(1.College of Materials Science and Engineering, Central South University, Changsha 410083, China)
Abstract: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 ec2.9907 .(sc0.4980 + dc2.4927) ef1.0093 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.
Key words:valence bond structure; temperature; titanium;
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