Explorations on properties of ε′ phase and new crystalline phase of Fe3Ge alloy under high pressures

Abstract

We calculated the lattice dynamics, elasticity, electron spin polarizability P(EF), and electron specific heat coefficient γ of the L12-Fe3Ge crystalline alloy under high pressure using first-principles method based on density functional theory. By comparing the lattice dynamics and elasticity of the ferromagnetic and non-magnetic systems, it can be found that the spontaneous magnetization of the system induces the dynamic stability of the system at low pressure (less than 6 GPa). Furthermore, the magnetostriction induced by the spontaneous magnetization enhances the elastic modulus of the system. With the increase of pressure, in the pressure range of 130-290 GPa where the spin magnetic moment of the system decreases sharply, the elastic modulus exhibits an abnormal behavior, which leads to double peaks in Poisson's ratio v and Pugh's ratio B/G, correspondingly, double valleys appear in shear modulus G, Young's modulus E and Debye temperature ΘD, which are associated with dynamic instability in the 130-290 GPa. Finally, for the phonon spectrum at 260 GPa with a significant imaginary frequency, the metastable orthogonal Fmmm structure is obtained using the soft mode phase transition theory. After comparing the enthalpy differences with different structures, it is found that the ferromagnetic Fmmm structure is a metastable phase, which is dynamic stable at 0 GPa and 260 GPa.