ELECTRONIC STRUCTURE AND TOUGHENING EFFECT OF Nb ON INTERMETALLIC COMPOUND Ti_3Al

Acta Metall Sin

1993, Vol. 29

Issue (8): 15-19 DOI:

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ELECTRONIC STRUCTURE AND TOUGHENING EFFECT OF Nb ON INTERMETALLIC COMPOUND Ti_3Al

XU Dongsheng;LI Dong;HU Zhuangqi Institute of Metal Research; Academia Sinica; Shenyangdoctoral candidate;Institute of metal Research;Academia Sinica; Shenyang 110015

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XU Dongsheng;LI Dong;HU Zhuangqi Institute of Metal Research; Academia Sinica; Shenyangdoctoral candidate;Institute of metal Research;Academia Sinica; Shenyang 110015. ELECTRONIC STRUCTURE AND TOUGHENING EFFECT OF Nb ON INTERMETALLIC COMPOUND Ti_3Al. Acta Metall Sin, 1993, 29(8): 15-19.

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Abstract The electronic structure of Ti_3Al and Ti_3Al with Nb has been studied using thediscrete variational (DV) Xα-cluster method. Analysis of the changes in the bond order (Bo)and its components, shows that the toughening effect of Nb on Ti_3Al is due to the decrease ofp-p interaction and increase of d-d interaction between atoms. The bond order has a largerincrease when Nb substitute for Ti than for Al, which makes the alloy more stable, so Nbshould take Ti site in Ti_3Al.

Key words: Ti_3Al Ti_3Al-Nb electronic structure toughening effect

Received: 18 August 1993

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