| Magnetism and Sound Velocities of Iron Carbide （Fe3C） under Pressure |
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| 作者姓名： | Zhao-yi Zeng ;Cui-e Hu ;Xun Liu ;Ling-cang Cai |
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| 作者单位： | [1]College of Physics and Electronic Engineering, Chongqing Normal University, Chongqing 400047,China; [2]National Key Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 521900, China; [3]Institute of Pulsed Power Science, Kumamoto University, Kurokami, Kumamoto 860-8555, Japan |
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| 基金项目： | ACKNOWLEDGMENTS This work was supported by the National Natural Science Foundation of China （No.11247316, No.11247317, No.11347019, No.11304408, and No.U1230201）, the Science and Technology Research Project of Chongqing Education Committee （No.K J120613 and No.KJ130607）, and the Natural Science Foundation of Chongqing City （No.cstc2012jjA50019 and No.cstc2013jcyjA0733）. |
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| 摘 要： | The elastic property and sound velocity of FeaC under high pressure are investigated by using the spin-polarized generalized gradient approximation within density-functional theory. It is found that the magnetic phase transition from the ground ferromagnetic （FM） state to the nonmagnetic （NM） state occurs at ～73 GPa. Based on the predicted Hugoniot of Fe3C, we calculate the sound velocities of FM-Fe3C and NM-Fe3C from elastic constants. Compared with pure iron, NM-FeaC provides a better match of compressional and shear sound velocities with the seismic data of the inner core, supporting carbon as one of the light elements in the inner core.
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| 关 键 词： | 碳化铁 高压力 磁性体 声速 广义梯度近似 密度泛函理论 自旋极化 弹性特性 |
| 收稿时间： | 2014-02-02 |
Magnetism and Sound Velocities of Iron Carbide (Fe3C) under Pressure |
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| Zhao-yi Zeng,;Cui-e Hu,;Xun Liu,;Ling-cang Cai.Magnetism and Sound Velocities of Iron Carbide (Fe3C) under Pressure[J].化学物理学报(中文版),2014,27(3):297-301. |
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| Authors: | Zhao-yi Zeng Cui-e Hu Xun Liu Ling-cang Cai |
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| Abstract: | The elastic property and sound velocity of Fe3C under high pressure are investigated by using the spin-polarized generalized gradient approximation within density-functional theory. It is found that the magnetic phase transition from the ground ferromagnetic (FM) state to the nonmagnetic (NM) state occurs at ～73 GPa. Based on the predicted Hugoniot of Fe3C, we calculate the sound velocities of FM-Fe3C and NM-Fe3C from elastic constants. Compared with pure iron, NM-Fe3C provides a better match of compressional and shear sound velocities with the seismic data of the inner core, supporting carbon as one of the light elements in the inner core. |
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| Keywords: | Alloy Sound velocity Density functional theory |
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