Zhao-yi Zeng, Cui-e Hu, Xun Liu, Ling-cang Cai. Magnetism and Sound Velocities of Iron Carbide (Fe3C) under Pressure[J]. Chinese Journal of Chemical Physics , 2014, 27(3): 297-301. doi: 10.1063/1674-0068/27/03/297-301
Citation: Zhao-yi Zeng, Cui-e Hu, Xun Liu, Ling-cang Cai. Magnetism and Sound Velocities of Iron Carbide (Fe3C) under Pressure[J]. Chinese Journal of Chemical Physics , 2014, 27(3): 297-301. doi: 10.1063/1674-0068/27/03/297-301

Magnetism and Sound Velocities of Iron Carbide (Fe3C) under Pressure

doi: 10.1063/1674-0068/27/03/297-301
Funds:  This work was supported by the National Natural Sci-ence 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.KJ120613 and No.KJ130607), and the Natural Science Founda- tion of Chongqing City (No.cstc2012jjA50019 and No.cstc2013jcyjA0733).
  • Received Date: 2014-02-02
  • 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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