| The structural,elastic, and electronic properties of ZrxNbl-xC alloys from first principle calculations＊ |
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| 作者姓名： | 孙晓玮 张新宇 张素红 朱岩 王利民 张世艮 马明臻 刘日平 |
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| 基金项目： | 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）, the Specialized Research Fund for the Doctoral Program of Higher Education of China （Gram No. 2010 1333120012）, and the Scientific Research Program of Higher Education of Hebei Province, China （Grant No. 2010160）. |
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| 摘 要： | 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.
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| 关 键 词： | 第一原理计算 结构特性 电子性质 弹性性质 合金 热力学稳定性 第一原理方法 密度泛函理论 |
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