Abstract
The structural, electronic, magnetic and elastic properties of Mo2FeB2 under high pressure have been investigated with first-principles calculations. Furthermore, the thermal dynamic properties of Mo2FeB2 were also studied with the quasi-harmonic Debye model. The volume of Mo2FeB2 decreases with the increase in pressure. Using the analysis of the density of the states, atom population and Mulliken overlap population, it is observed that as the pressure increases, the B–B bonds are strengthened and the B–Mo covalency decreases. Moreover, for all pressures, Mo2FeB2 is detected in the anti-ferromagnetic phase and the magnetic moments decrease with the increase in pressure. The calculated bulk modulus, shear modulus, Young's modulus, Poisson's ratio and universal anisotropy index all increase with the increase in pressure. From thermal expansion coefficient analysis, it is found that Mo2FeB2 shows good volume invariance under high pressure and temperature. The examination of the dependence of heat capacity on the temperature and pressure shows that heat capacity is more sensitive to temperature than to pressure.
Highlights
Mo2FeB2 is widely used as a wear-resistant material owing to its high degree of hardness, high melting point and high electrical2018 The Authors
The calculated partial density of states (PDOS) and the total density of states (TDOS) under 0, 50 and 100 GPa around the Fermi level are shown in figure 2
The B–B and B–Fe bond populations increase with the increase in pressure, implying that the covalence of the B–B and B–Fe bonds increases
Summary
Mo2FeB2 is widely used as a wear-resistant material owing to its high degree of hardness, high melting point and high electrical. Mn addition can improve the wettability of the Fe binder phase on the Mo2FeB2 hard phase This enhancement is observed because Mn can refine the grains, decrease the porosity and increase the phase uniformity of Mo2FeB2 [2,6]. Addition of carbon can improve the hardness but it decreases the transverse rupture and fracture toughness [5]. It is worth pointing out that the structure, electronic density of states (DOS), and magnetic and elastic properties of Mo2FeB2 under normal pressure have been studied by us before [11]. The variation of the magnetic properties and structure of Mo2FeB2 under high pressure is still unknown. It is necessary to study the electronic structure, elastic properties, magnetic properties and thermodynamic properties of Mo2FeB2 under high pressure
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