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

来源 :Chinese Science Bulletin | 被引量 : 0次 | 上传用户:foxylxq
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The alloying effect of the refractory elements Ta and W on the electronic structure of y-TA 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 onγ-TiAl is the same. The alloying effect of the refractory elements Ta and W on the electronic structure of yT A 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 connected host atoms. The alloying effect of the two elements onγ-TiAl is the same.
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