First-principles investigation of the alloying effect of Ta and W on γ-TiAl

The alloying effect of the refractory elements Ta and W on the electronic structure of γ-TiAI is investigated by using the first-principles discrete variational method within the framework of density functional theory, The impurity formation energy result indicates that Ta and W can stay steadily in...

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Bibliographic Details
Published in:Chinese science bulletin 2006-11, Vol.51 (22), p.2690-2695
Main Authors: Dang, Hongli, Wang, Chongyu, Yu, Tao
Format: Article
Language:English
Subjects:
TiAI
态密度
电子结构
第一法则
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Summary:The alloying effect of the refractory elements Ta and W on the electronic structure of γ-TiAI is investigated by using the first-principles discrete variational method within the framework of density functional theory, The impurity formation energy result indicates that Ta and W can stay steadily in the TiAI system by way of substitution. The Mulliken population, density of states and charge density difference results show that Ta and W both give rise to the strong interaction between themselves and the neighboring host atoms. The alloying effect of the two elements on γ-TiAI is the same.
ISSN:1001-6538
1861-9541
DOI:10.1007/s11434-006-2183-0