Effect of spin polarization on the structural properties and bond hardness of Fe x B (x = 1, 2, 3) compounds first-principles study
文摘
In this paper, spin and non-spin polarization (SP, NSP) are performed to study structural properties and bond hardness of FexB (x = 1, 2, 3) compounds using density functional theory (DFT) within generalized gradient approximation (GGA) to evaluate the effect of spin polarization on these properties. The non-spin-polarization results show that the non-magnetic state (NM) is less stable thermodynamically for FexB compounds than spin-polarization by the calculated cohesive energy and formation enthalpy. Spin-polarization calculations show that ferromagnetic state (FM) is stable for FexB structures and carry magnetic moment of 1.12, 1.83 and 2.03 μB in FeB, Fe2B and Fe3B, respectively. The calculated lattice parameters, bulk modulus and magnetic moments agree well with experimental and other theoretical results. Significant differences in volume and in bulk modulus were found between the ferromagnetic and non-magnetic cases, i.e., 6.8, 32.8%, respectively. We predict the critical pressure between ferromagnetic and non-magnetic phases. The model for hardness calculation using Mulliken population coupled to semi-empirical hardness theory proved effective in hardness prediction for the metal borides which agree well with the experimental values. These results would help to gain insight into the spin-polarized effect on the structural and bond hardness.
