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arXiv 2201.05805cond-mat.mtrl-sci
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掺杂ZrCo的性能

The Properties of doping ZrCo

Gan Ren

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摘要：

ZrCo合金有望替代铀作为热核反应堆中氢同位素的储存材料。Hf或Ti对ZrCo中Zr的合金化置换可提高抗氧化能力。本文在密度泛函理论的框架下，对Zr $_{0.75}$ Hf $_{0.25}$ Co和Zr $_{0.75}$ Ti $_{0.25}$ Co进行了研究，旨在探讨Zr与Hf或Ti在ZrCo中的合金化替代性质。结果表明，合金化置换Zr $_{0.75}$ Hf $_{0.25}$ Co和Zr $_{0.75}$ Ti $_{0.25}$ Co的晶格常数均小于Zr Co。热力学稳定性按照Zr $_{0.75}$ Hf $_{0.25}$ Co > ZrCo > Zr $_{0.75}$ Ti $_{0.25}$ Co的顺序降低，如通过生成焓所证明的。Zr $_{0.75}$ Hf $_{0.25}$ Co和Zr $_{0.75}$ Ti $_{0.25}$ Co的价电子主要集中在离子核上，化学键极化。

英文摘要：

ZrCo alloy is promising to substitute uranium for handling hydrogen isotope storage in thermonuclear reactor. The alloying substitution of Zr in ZrCo with Hf or Ti can enhance the ability of anti-disproportionation. In this work, Zr$_{0.75}$Hf$_{0.25}$Co and Zr$_{0.75}$Ti$_{0.25}$Co were considered in the framework of density functional theory, aimed to investigate the properties of the alloying substitution of Zr with Hf or Ti in ZrCo. Our results found that the optimized lattice constants of the alloying substitutions, Zr$_{0.75}$Hf$_{0.25}$Co and Zr$_{0.75}$Ti$_{0.25}$Co, are smaller than ZrCo. The thermodynamic stability reduces in the order Zr$_{0.75}$Hf$_{0.25}$Co > ZrCo > Zr$_{0.75}$Ti$_{0.25}$Co, as demonstrated by the enthalpy of formation. The valence electrons are mainly localized at the ion core and the chemical bonds are polarized in Zr$_{0.75}$Hf$_{0.25}$Co and Zr$_{0.75}$Ti$_{0.25}$Co analogous to ZrCo.

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