论文标题
掺杂ZRCO的特性
The Properties of doping ZrCo
论文作者
论文摘要
ZRCO合金有望用铀在热核反应器中处理氢同位素储存。用HF或TI在ZRCO中替代ZR可以增强反特性的能力。在这项工作中，Zr $ _ {0.75} $ hf $ _ {0.25} $ co和Zr $ _ {0.75} $ _ {0.75} $ ti $ _ {0.25} $ CO在密度功能理论的框架中被考虑，旨在研究与HF或Ti in Zrco一起研究ZR的属性。我们的结果发现，合金取代的优化晶格常数，zr $ _ {0.75} $ hf $ _ {0.25} $ co和zr $ _ {0.75} $ _ {0.75} $ ti $ _ {0.25} $ co，比Zrco小。热力学稳定性在Zr $ _ {0.75} $ hf $ _ {0.25} $ co> Zrco> Zr $ _ {0.75} $ _ {0.75} $ ti $ _ {0.25} $ CO中降低。价电子主要位于离子核心，化学债券在Zr $ _ {0.75} $ hf $ _ {0.25} $ co和Zr $ _ {0.75} $ _ {0.75} $ _ {0.25 $ _ {0.25} $类似于Zrco中。
ZrCo alloy is promising to substitute uranium for handling hydrogen isotope storage in thermonuclear reactor. The alloying substitution of Zr in ZrCo with Hf or Ti can enhance the ability of anti-disproportionation. In this work, Zr$_{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.
