First Principles Investigation Of (Fe_1-xNi_x)₄N

Recently the First-Principles calculation based on density function theory make remarkable progress.Its superiority is becoming more and more prominent in the materials design and development because of large-scale,high-speed computer applications.Then,it has become a popular means of scientific research now.The iron-based metal nitride has been one of the hot topics in the research of magnetic materials.Fe₄N has a property of high saturation magnetization,so it is a potential high-density magnetic recording material.If you substitute a certain amount of atoms TM(TM is transition metal element,such as Sn,Ni,Co,Mn,Pd,Pt,Os) for Fe,it can improve many properties,such as magnetic properties,corrosion resistance. These compounds have simple structure and have both substitution atom and interstitial atoms.They are the ideal compounds in the study of the role of alternative atom and interstitial atom.The nitride like(FeTM)₄N caused concern because of the value of theory and applied research.Although a large number of relevant studies have been published,there are many problem need to be resolved.It is found that it is difficult to produce(Fe_1-xNi_x)₄N when x＞0.8.According to X-ray diffraction and Mossbauer spectra results,scientists inferred that Ni prefer to occupy the corner sites. In order to validate and explain the rule by theory and account how does the alternative nickel atom and interstitial nitrogen atom affect the properties of materials, the structural and magnetic properties of the(Fe_1-xNi_x)₄N have been investigated by employing the first-Principle calculation,especially in the situation of mixed.The major works in this paper are as follows.The dependence of lattice constants on the content of Ni has been calculated by employing FP-LAPW.The lattice distortion on the impact of substitution atom has been analyzed.Total energy and binding energy have been calculated with the changes in the substitution atoms when the substitution atoms occupy different sites.Magnetic moment of various types of atoms and the average magnetic moment in a unit cell have been calculated.It is proved that the average magnetic moment of (Fe_xNi_1-x)₄N in a unit cell agrees well with the Slater-Pauling curve.The effects of different exchange correlation potentials on the magnetic moment are discussed.The hyperfine field of(Fe_1-xNi_x)₄N have been calculated and compared to the experiment results.The hyperfine field is studied when the adjacent environment of Fe atom in the corner sites changed.The impact of replacing Fe atom by different 3d TM atoms on the hyperfine field has been studied.