First-principles Study on Effects of Alloying Elements on the Phase Stabilities of Laves Phase TaCr<sub>2</sub>

Zhou Kai; Xiao Xuan; Zeng Yuan; He Li; Ma Wenjun

doi:10.15980/j.tzzz.2017.06.030

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First-principles Study on Effects of Alloying Elements on the Phase Stabilities of Laves Phase TaCr₂
Vol. 37, Issue 6, Pages: 690-693(2017)
Published： 2017 ，
DOI： 10.15980/j.tzzz.2017.06.030

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[1]周凯,肖璇,曾媛,贺力,马文军.合金元素对Laves相TaCr_2相稳定性影响的第一性原理[J].特种铸造及有色合金,2017,37(06):690-693.

Zhou Kai, Xiao Xuan, Zeng Yuan, et al. First-principles Study on Effects of Alloying Elements on the Phase Stabilities of Laves Phase TaCr₂. [J]. Special Casting & Nonferrous Alloys 37(6):690-693(2017)
[1]周凯,肖璇,曾媛,贺力,马文军.合金元素对Laves相TaCr_2相稳定性影响的第一性原理[J].特种铸造及有色合金,2017,37(06):690-693. DOI： 10.15980/j.tzzz.2017.06.030.

Zhou Kai, Xiao Xuan, Zeng Yuan, et al. First-principles Study on Effects of Alloying Elements on the Phase Stabilities of Laves Phase TaCr₂. [J]. Special Casting & Nonferrous Alloys 37(6):690-693(2017) DOI： 10.15980/j.tzzz.2017.06.030.

摘要

采用第一原理计算预测了X（X为Ru、V和Nb）在Laves相C15-TaCr

中的择优占位

并从电子结构与能态结构上初步分析了合金化后的相稳定性。结果表明

Ru和V原子倾向于优先占据TaCr

中Cr原子的晶格位置

Nb原子则倾向于优先占据Ta原子的晶格位置;通过分析态密度可知

添加Ru和V元素降低了C15-TaCr

的相稳定性

而Nb元素则提高C15-TaCr

相的稳定性。

Abstract

The electronic structure and density of states of the C15 Laves phase TaCr

with the doped alloying elements X（ X = Ru

V and Nb） were investigated by using first-principles calculation. The atomic site occupation and effects of the alloying elements on the phase stability in Laves phase TaCr

were analyzed. The results show that Ru or V can subsititute the Cr sites preferentially and Nb occupy the Ta sites preferentially in TaCr

. The phase stability of TaCr

alloys can be reduced by adding Ru or V

while it can be enhanced inversely by adding Nb.