Effect of spin polarization on the structural properties and bond hardness of Fe x B (x = 1, 2, 3) compounds first-principles study

Abstract

In this paper, spin and non-spin polarization (SP, NSP) are performed to study structural properties and bond hardness of Fe x B (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 Fe x B compounds than spinpolarization by the calculated cohesive energy and formation enthalpy. Spin-polarization calculations show that ferromagnetic state (FM) is stable for Fe x B structures and carry magnetic moment of 1.12, 1.83 and 2.03 μB in FeB, Fe 2 B and Fe 3 B, 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.

First‐principles study on stability, Debye temperature, mechanical, electronic and magnetic properties of Fe2B compounds

“…Fortunately, in recent years theoretical study has been become an effective method to explore its properties. In particular, the structure, stability, elastic properties, hardness, magnetism and electronic structure of Fe 2 B in different conditions (e.g., pressure) have been extensively investigated [32][33][34][35][36][37][38][39][40]. Additionally, Anand Kumar et al [32] reported the structural transformation and low temperature transport properties of Fe 2 B under high pressure.…”