First-principles study of Mn alloying into Fe3AlC: Towards the improvement of ductility
First-principles study of Mn alloying into Fe3AlC: Towards the improvement of ductility
复制标题
Fe3AlC 中 Mn 合金化的第一性原理研究：以提高延展性为目标
DOI：
10.1016/j.jallcom.2016.03.269
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发表时间：
2016
影响因子：
6.2
通讯作者：
Zhao Zuo-Fu
中科院分区：
文献类型：
--
作者：
Zhao Rong-Da;Wu Fu-Fa;Liu Xin;Zhu Jing-Chuan;Zhao Zuo-Fu
The first-principle calculations based on density functional theory (DFT) have been used to investigate structural and mechanical properties of Fe24−xAl8C8Mnxalloys. 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−xAl8C8Mnxis 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 modulusB, shear modulusG, Young's modulusE, Poisson's ratioν, anisotropy value A and Vickers hardnessHv. 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−xAl8C8Mnxalloys at the electron level.
