| 纯铁状态方程第一原理计算与外核密度亏损 |
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| 引用本文： | 李开华,张毅刚,郭光军.纯铁状态方程第一原理计算与外核密度亏损[J].地质科学,2011,0(3):896-904. |
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| 作者姓名： | 李开华 张毅刚 郭光军 |
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| 作者单位： | 中国科学院地质与地球物理研究所岩石圈演化国家重点实验室 北京 100029 |
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| 基金项目： | 中国科学院知识创新工程重要方向项目 |
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| 摘 要： | 本文利用第一原理计算了0K下铁磁性对铁状态方程的影响,计算了0K下纯铁的状态方程,通过与实验数据的比较,发现GGA更适合描述铁在高温高压下的状态方程.在此基础上,利用第一原理分子动力学方法模拟了外核条件下的液态铁,模拟温度从5000K到7000K,计算出内外核边界处的外核密度亏损值对应5000K的熔化温度时是8.9％,...
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| 关 键 词： | 第一原理 状态方程 密度亏损 |
| 收稿时间： | 2010-12-14 |
First-principle calculations of iron's equation of state and outer core density deficit |
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| Li Kaihua,Zhang Yigang,Guo Guangjun.First-principle calculations of iron's equation of state and outer core density deficit[J].Chinese Journal of Geology,2011,0(3):896-904. |
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| Authors: | Li Kaihua Zhang Yigang Guo Guangjun |
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| Institution: | State Key Laboratory of Lithosphere Evolution, Institute of Geology and Geophysics, Chinese Academy of Sciences, Heijing 100029 |
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| Abstract: | The impact of ferromagnetism and equation of state of iron at 0 K is calculated using first principles method.Compared with the experimental data，it is found that GGA is more suitable to describ equation of state of iron under high temperature and pressure.On this basis，liquid iron under the conditions of outer core is simulated by first principles molecular dynamics at the temperature from 5 000 K to 7000 K.The calculated result of core density deficit at ICB is 8.9％ at5000 K，while the value is 7.0％ at 7000 K.The density dificit within the outer core are calculated，it changes with pressure and the value at CMB is slightly higher than that at ICB. |
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| Keywords: | First-principle Equation of state Density deficit |
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