Abstract
The alloying effect of the refractory elements Ta and W on the electronic structure of γ-TiAl 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 TiAl 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-TiAl is the same.
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Dang, H., Wang, C. & Yu, T. First-principles investigation of the alloying effect of Ta and W on γ-TiAl. CHINESE SCI BULL 51, 2690–2695 (2006). https://doi.org/10.1007/s11434-006-2183-0
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DOI: https://doi.org/10.1007/s11434-006-2183-0