| 铁Hugoniot曲线的Ab initio计算 |
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| 引用本文： | 王义.铁Hugoniot曲线的Ab initio计算[J].原子与分子物理学报,2000,17(2):359-362. |
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| 作者姓名： | 王义 |
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| 作者单位： | 北京应用物理与计算数学研究所,北京,100088 |
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| 摘 要： | 以ＧＧＡ－ＬＡＰＷ冷能计算为基础，应用经典统计理论计算了铁的Ｈｕｇｏｎｉｏｔ性质，包括：Ｐ－Ｖ曲线、Ｐ－Ｔ曲线、热容、Ｇｒｕｅｎｅｉｓｅｎ参数，计算结果基本上与实验符合。
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| 关 键 词： | 铁 Hugoniot LAPW Abinitio计算 |
Ab Initio Calculation of Iron Hugoniot |
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| WANG Yi.Ab Initio Calculation of Iron Hugoniot[J].Journal of Atomic and Molecular Physics,2000,17(2):359-362. |
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| Authors: | WANG Yi |
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| Institution: | WANG Yi
(Institute of Applied Physics and Computational Mathe matics P.O.Box 8009, Beijing, 100088
P.R.China) |
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| Abstract: | The ab initio calculated thermal properies along the principal Hugoniot on Iron are reported on the base of the classical statistics. The calculations are thoroughly parameter free. The cold energies are calculated using the self consistent, relativistic, and linearized, augmented plane wave (LAPW) method within the generalized gradient approximation to the exchange and correlation functional, and the thermal energies are calculated using the classical free volume theory. The calculated results are in good agreements with the existing experiments. |
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| Keywords: | Iron Hugoniot LAPW |
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