A STUDY OF TEMPERATURE-DEPENDENT VALENCE BOND STRUCTURE OF TITANIUM

金属学报(英文版), 2007, 20(1): 27-34.

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1.College of Materials Science and Engineering, Central South University, Changsha 410083, China

2.College of Materials Science and Engineering, Central South University, Changsha 410083, China

3.College of Materials Science and Engineering, Central South University, Changsha 410083, China

4.College of Materials Science and Engineering, Central South University, Changsha 410083, China

5.College of Materials Science and Engineering, Central South University, Changsha 410083, China

6.College of Materials Science and Engineering, Central South University, Changsha 410083, China

基金项目: 国家自然科学基金(50271085)

A STUDY OF TEMPERATURE-DEPENDENT VALENCE BOND STRUCTURE OF TITANIUM

Keywords： valence bond structure

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.

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A STUDY OF TEMPERATURE-DEPENDENT VALENCE BOND STRUCTURE OF TITANIUM

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