Investigations Of Elastic Properties And Electronic Structures In Fe-Mn Andom Alloys

Under current laboratory settings, it is difficult to obtain a single lattice structure ofFe-Mn alloy, so there are not many reports about stress-strain relations of single-phaseFe-Mn alloys. The First Principle not only can calculate the elastic constants of singlephase Fe-Mn alloys, but also examines the electronic structure. The purpose of thisresearch is to use first principle calculation software to study the elastic constants and thedensity of states of Fe-Mn single-phase alloy and to provide certain reference for thedevelopment of Fe-based materials..The results of geometry optimization show that certain amount of doped Mn in theFe crystal actually can expand the crystal volume and the higher amount of doped Mn,the larger lattice parameters among the Fe-Mn alloys.Data shows that after doping certain amount of Mn inside the BCC Fe and FCC Feactually can increase the elastic constants and the elastic modulus. Furthermore, data alsoshows improving in the hardness and reducing the plastic. For example, after dopingcertain amount of Mn inside the BCC Fe, there is a reducing in the elastic constants, theelastic modulus and the hardness. Besides that, the plasticity is improved. Data showsthere is a positive relationship between the percentages of doped Mn and the BCC Fe-Mnalloys’ universal anisotropy and shear anisotropy. When the percentages of doped Mnincreased, there would be an increase in the BCC Fe-Mn alloys’ universal anisotropy andshear anisotropy. Data also shows that by doping certain amount of Mn inside the BCCFe, it can increase the BCC Fe’s universal anisotropy and the universal anisotropy.Regarding about the relationship between the percentages of doped Mn and the universalanisotropy and the shear anisotropy of FCC Fe, results show the parabola opening updiagram.The results of DOS indicate that after doping certain amount of Mn inside Fe(BCC),there is a decrease in N(EF) and EF, ie, the higher percentages of Mn inside the Fe-Mn(BCC) alloys, the lower of the N(EF) and EF. In another words, the higher percentagesof Mn inside Fe-Mn alloys, the better of the stabilities. Fe-Mn(FCC)’s situation is theopposite.