The structural, elastic, and electronic properties of ZrxNbl-xC alloys from first principle calculations

The structural, elastic, electronic, and thermodynamic properties of ZrxNbl xC alloys are investigated using the first principles method based on the density functional theory. The results show that the structural properties of Zr~.Nb1 xC alloys vary continuously with the increase of Zr composition....

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Bibliographic Details
Published in中国物理B：英文版 no. 10; pp. 474 - 478
Main Author 孙晓玮 张新宇 张素红 朱岩 王利民 张世艮 马明臻 刘日平
Format Journal Article
LanguageEnglish
Published 2013
Subjects
合金
密度泛函理论
弹性性质
热力学稳定性
电子性质
第一原理方法
第一原理计算
结构特性
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Summary:The structural, elastic, electronic, and thermodynamic properties of ZrxNbl xC alloys are investigated using the first principles method based on the density functional theory. The results show that the structural properties of Zr~.Nb1 xC alloys vary continuously with the increase of Zr composition. The alloy possesses both the highest shear modulus （215 GPa） and a higher bulk modulus （294 GPa）, with a Zr composition of 0.21. Meanwhile, the Zr0.2! Nb0.79C alloy shows metallic conductivity based on the analysis of the density of states. In addition, the thermodynamic stability of the designed alloys is estimated using the calculated enthalpy of mixing.
Bibliography:11-5639/O4
The structural, elastic, electronic, and thermodynamic properties of ZrxNbl xC alloys are investigated using the first principles method based on the density functional theory. The results show that the structural properties of Zr~.Nb1 xC alloys vary continuously with the increase of Zr composition. The alloy possesses both the highest shear modulus （215 GPa） and a higher bulk modulus （294 GPa）, with a Zr composition of 0.21. Meanwhile, the Zr0.2! Nb0.79C alloy shows metallic conductivity based on the analysis of the density of states. In addition, the thermodynamic stability of the designed alloys is estimated using the calculated enthalpy of mixing.
ZrxNb1-xC alloys, elastic constant, shear modulus, first principles
ISSN:1674-1056
2058-3834