A STUDY OF TEMPERATURE-DEPENDENT VALENCE BOND STRUCTURE OF TITANIUM

Abstract

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

X.B. Li, Y.Q. Xie, Y.Z. Nie, H.J. Peng, H.J. Tao, F.X. Yu. A STUDY OF TEMPERATURE-DEPENDENT VALENCE BOND STRUCTURE OF TITANIUM[J]. Acta Metallurgica Sinica (English Letters), 2007, 20(1): 27-34 .

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A STUDY OF TEMPERATURE-DEPENDENT VALENCE BOND STRUCTURE OF TITANIUM

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