| 氧化钙高压弹性常数的理论计算 |
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| 引用本文： | 程艳,邓烨,逯来玉.氧化钙高压弹性常数的理论计算[J].四川大学学报(自然科学版),2007,44(4):930-932. |
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| 作者姓名： | 程艳 邓烨 逯来玉 |
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| 作者单位： | 四川大学物理科学与技术学院,成都,610064 |
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| 摘 要： | 用平面波赝势密度泛函方法和准谐德拜模型,计算了面心立方结构氧化钙的弹性性质，得到的平衡晶格参数与实验值和其他理论值符合得较好. 还得到了0～170 GPa压力范围的弹性常数, 弹性模量及弹性各向异性参量, 与Tsuchiya和Kawamura的理论值相符.
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| 关 键 词： | 弹性常数 各向异性 氧化钙 |
| 文章编号： | 0490-6756（2007）04-0930-03 |
| 修稿时间： | 2007-02-11 |
Theoretical calculation of elastic constants of CaO under high pressure |
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| CHENG Yan,DENG Ye and LU Lai-yu.Theoretical calculation of elastic constants of CaO under high pressure[J].Journal of Sichuan University (Natural Science Edition),2007,44(4):930-932. |
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| Authors: | CHENG Yan DENG Ye and LU Lai-yu |
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| Institution: | College of Physical Science and Technology, Sichuan University,College of Physical Science and Technology, Sichuan University,College of Physical Science and Technology, Sichuan University |
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| Abstract: | The elastic properties of fcc structure CaO are investigated by ab initio plane-wave pseudopotential density functional theory method and the quasi-harmonic Debye model. The equilibrium lattice parameters obtained are consistent with the experimental data and those by others. The dependences of the elastic constants, the aggregate elastic modulus, and the elastic anisotropic parameter on pressure have also been discussed. Our results agree well with those by Tsuchiya and Kawamura. |
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| Keywords: | elastic constants anisotropy CaO |
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