Impact of Mn Alloying on Phase Stabilities, Magnetic Properties and Electronic Structures in Fe

Impacts of Mn alloying on lattice stabilities, magnetic properties, electronic structures of the bcc and fcc phases and the fcc→bcc phase transition in [Formula: see text] (x = 0, 1 and 2) alloys are studied by first-principles calculations. Results show that the doped Mn atom prefers ferromagnetic and antiferromagnetic interaction with the host Fe atoms in the bcc and fcc phases, respectively. In these two phases, the magnetic moment of Mn is smaller and larger than Fe, respectively. The local moment of Fe is decided by the Fe-Mn distance in the bcc phase, whereas in the fcc phase, it is determined by spatial orientation with Mn. In the different phases, Mn prefers different site occupations, which can be understood from the electronic density of states near Fermi energy, implying a possibility of element redistribution during phase transition. The driving force of phase transition decreases with Mn alloying. Both destabilized bcc phase and stabilized fcc phase contribute to the inhibited phase transition, but the latter plays a dominant role. Antiferromagnetism is recognized as the key reason for the enhanced stability of the fcc phase by Mn alloying.