| First-principles study of mechanical stability and thermal properties of MNNi3 （M=Zn,Mg,Al） under pressure |
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| 引用本文： | 翟红村,李晓凤,杜军毅,姬广富.First-principles study of mechanical stability and thermal properties of MNNi3 （M=Zn,Mg,Al） under pressure[J].中国物理 B,2012,21(5):57102-057102. |
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| 作者姓名： | 翟红村 李晓凤 杜军毅 姬广富 |
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| 作者单位： | [1]Mathematics College, Luoyang Normal College, Luoyang 471022, China [2]College of Physics and Electronic Information, Luoyang Normal College, Luoyang 471022, China [3]Laboratory for Shock Wave and Detonation Physics Research Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, China |
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| 基金项目： | Project supported by the National Natural Science Foundation of China（Grant Nos.11147101 and 11071107）; the Henan Research Program of Basic and Frontier Technology China（Grant Nos.112300410024 and 102102210452）; the Henan Natural Science Basic Research China（Grant Nos.2011B140013 and 2010A140011）; the Scientific Research Foundation of Luoyang Normal University China（Grant No.2010-QNJJ-003） |
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| 摘 要： | The mechanical stability,elastic,and thermodynamic properties of the anti-perovskite superconductors MNNi 3（M=Zn,Mg,Al） are investigated by means of the first-principles calculations.The calculated structural parameters and elastic properties of MNNi 3 are in good agreement with the experimental and the other theoretical results.From the elastic constants under high pressure,we predict that ZnNNi 3,MgNNi 3,and AlNNi 3 are not stable at the pressures above 61.2 GPa,113.3 GPa,and 122.4 GPa,respectively.By employing the Debye model,the thermodynamic properties,such as the heat capacity and the thermal expansion coefficient,under pressures and at finite temperatures are also obtained successfully.
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| 关 键 词： | 第一原理计算 机械稳定性 压力 热性能 Debye模型 热力学性质 锌 镁 |
| 收稿时间： | 2011-11-11 |
First-principles study of mechanical stability and thermal properties of MNNi3 (M=Zn, Mg, Al) under pressure |
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| Zhai Hong-Cun,Li Xiao-Feng,Du Jun-Yi,Ji Guang-Fu.First-principles study of mechanical stability and thermal properties of MNNi3 (M=Zn, Mg, Al) under pressure[J].Chinese Physics B,2012,21(5):57102-057102. |
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| Authors: | Zhai Hong-Cun Li Xiao-Feng Du Jun-Yi Ji Guang-Fu |
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| Institution: | 1. Mathematics College, Luoyang Normal College, Luoyang 471022, China;
2. College of Physics and Electronic Information, Luoyang Normal College, Luoyang 471022, China;
3. Laboratory for Shock Wave and Detonation Physics Research Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, China |
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| Abstract: | The mechanical stability, elastic, and thermodynamic properties of the anti-perovskite superconductors MNNi3 (M=Zn, Mg, Al) are investigated by means of the first-principles calculations. The calculated structural parameters and elastic properties of MNNi3 are in good agreement with the experimental and the other theoretical results. From the elastic constants under high pressure, we predict that ZnNNi3, MgNNi3, and AlNNi3 are not stable at the pressures above 61.2 GPa, 113.3 GPa, and 122.4 GPa, respectively. By employing the Debye model, the thermodynamic properties, such as the heat capacity and the thermal expansion coefficient, under pressures and at finite temperatures are also obtained successfully. |
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| Keywords: | density functional theory elasticity thermodynamic properties |
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