A first principles investigation of environmental embrittlement of Co{sub 3}Ti alloy
- Chinese Academy of Sciences, Shenyang (China). Inst. of Metal Research
The first principles discrete variational method (DVM) is used to investigate the alloying effect of Fe, Al and B on the environmental embrittlement of L1{sub 2}Co{sub 3}Ti alloy. The values of the binding energy, Fermi energy, bond order, directionality of bonding and density of states are calculated and analyzed. By comparing the results of Fe, Al and B additions with those of the undoped Co{sub 3}Ti alloy, the authors can examine the effects of alloying. The present calculations indicate that the addition of Fe and Al creates a more homogeneous electronic distribution at grain boundary and makes the grain boundary cluster less reactive with water. The effect of B on the bonding features is also discussed, the anti-bonding Co-B may suggest that B has little effect on improving the ductility of Co{sub 3}Ti alloy.
- OSTI ID:
- 415398
- Journal Information:
- Acta Materialia, Journal Name: Acta Materialia Journal Issue: 10 Vol. 44; ISSN 1359-6454; ISSN ACMAFD
- Country of Publication:
- United States
- Language:
- English
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