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 pro...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.展开更多
基金Project supported by the National Basic Research Program of China (Grant No.2010CB731600)the National Natural Science Foundation of China (Grant Nos.51171160,51002130,51171163,and 51131002)+1 种基金the Specialized Research Fund for the Doctoral Program of Higher Education of China (Grant No.20101333120012)the Scientific Research Program of Higher Education of Hebei Province,China (Grant No.2010160)
文摘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.
