Abstract
The first-principle calculations based on density functional theory (DFT) have been used to investigate structural and mechanical properties of Fe24−xAl8C8Mnx alloys. The calculated lattice constants of Fe3AlC were in accord with experimental values, and its lattice deformation increased with the doped content of Mn increasing. The calculated formation enthalpy indicated that Mn atom is more likely to locate in the center of each face of the Fe3AlC crystal lattice, and the Fe24−xAl8C8Mnx is a stable compound. The effect of Mn atoms on the independent elastic constants and the polycrystalline elastic parameters were calculated and discussed, such as bulk modulus B, shear modulus G, Young's modulus E, Poisson's ratio ν, anisotropy value A and Vickers hardness Hv. The effect of Mn content on the melting temperature of the Fe3AlC alloys was also investigated, which represents the high temperature property. In addition, the density of states, the electron density difference, the population analysis and magnetic moment were also calculated to explain the mechanism of the structural stability, the chemical bonding and magnetization mechanism for the Fe3AlC and the Fe24−xAl8C8Mnx alloys at the electron level.
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