The structural and thermodynamic properties of Zr2A1C at high pressure and high temper- ature are investigated by first principles density functional theory method. The calculated lattice parameters of Zr2A1C are in g...The structural and thermodynamic properties of Zr2A1C at high pressure and high temper- ature are investigated by first principles density functional theory method. The calculated lattice parameters of Zr2A1C are in good agreement with the available theoretical data. The pressure dependences of the elastic constants, bulk modulus, shear modulus, Young＇s mod- ulus, and Vickers hardness of Zr2A1C are successfully obtained. The elastic anisotropy is examined through the computation of the direction dependence of Young＇s modulus. By using the quasiharmonic Debye model, the thermodynamic properties including the Debye temperature, heat capacity, volume thermal expansion coefficient, and Griineisen parameter at high pressure and temperature are predicted for the first time.展开更多
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...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.展开更多
基金This work was supportted by the National Natural Science Foundation of China （No.11447176 and No.11447152）, the National Natural Science Foundation of China and the China Academy of Engineering Physics （No.U1230201）, and the Doctor Foundation of Southwest University of Science and Technology （No.13zx7137 and No.14zx7167）.
文摘The structural and thermodynamic properties of Zr2A1C at high pressure and high temper- ature are investigated by first principles density functional theory method. The calculated lattice parameters of Zr2A1C are in good agreement with the available theoretical data. The pressure dependences of the elastic constants, bulk modulus, shear modulus, Young＇s mod- ulus, and Vickers hardness of Zr2A1C are successfully obtained. The elastic anisotropy is examined through the computation of the direction dependence of Young＇s modulus. By using the quasiharmonic Debye model, the thermodynamic properties including the Debye temperature, heat capacity, volume thermal expansion coefficient, and Griineisen parameter at high pressure and temperature are predicted for the first time.
基金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）.
文摘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.
