Electronic structure and phase stability during martensitic transformation in Al-doped ZrCu intermetallics
Electronic structure and phase stability during martensitic transformation in Al-doped ZrCu intermetallics
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DOI：
10.1016/j.jallcom.2009.10.182
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发表时间：
2010-02
影响因子：
6.2
通讯作者：
F. Qiu;P. Shen;T. Liu;Q. Lin;Q. Jiang
中科院分区：
文献类型：
--
作者：
F. Qiu;P. Shen;T. Liu;Q. Lin;Q. Jiang
采用赝势平面波法通过实验和第一性原理计算研究了Al掺杂ZrCu金属间化合物的马氏体相变、相稳定性和电子结构。形成能计算表明，ZrCu相的稳定性随着Al含量的增加而增加。 Al 在控制 Zr-Cu-Al 合金中马氏体相的形成和微观结构方面起着决定性作用。 ZrCu(B2)奥氏体和ZrCu马氏体之间的总能量差在马氏体转变中起着重要作用。相位稳定性取决于其电子结构。详细讨论了金属间化合物的态密度（DOS）。
Martensitic transformation, phase stability and electronic structure of Al-doped ZrCu intermetallics were investigated by experiments and first-principles calculations using the pseudopotentials plane wave method. The formation energy calculations indicate that the stability of the ZrCu phase increases with the increasing Al content. Al plays a decisive role in controlling the formation and microstructures of the martensite phases in Zr–Cu–Al alloys. The total energy difference between ZrCu (B2) austenite and ZrCu martensite plays an important role in the martensitic transformation. The phase stability is dependent on its electronic structure. The densities of states (DOS) of the intermetallics were discussed in detail.