The Theoretical Study For Fe-al Intermetallic Compounds By Eam

Embedded atom method (EAM) theory was developed by Daw and Baske at1983. It has attracted more attention due to its successful applications and offered a new method for metallic materials research since it was presented. A lot of investigations had been performed for the development of EAM. A large number works associated with metallic materials and the related fields, such as structure, energy, phase transitions, surfaces, grain boundaries, the phonon spectrum, thermal physical properties, defects, diffusion and segregation and so on, have been finished. These studies are benefit to the simulation and prediction of materials.Fe-Al intermetallic compounds materials attract more attentions due to its superior mechanical properties, structural performance and high-strength, low density, corrosion resistance, anti-oxidation, high temperature resistance, wear resistance, low material cost and so on. Thus, FeAl intermetallic compounds are potential candidate to replace traditional stainless steel in high temperature and structural materials applications.The EAM model for Fe-Al system has been presented in this paper. The lattice constant, bulk modulus and elastic constants for Al, Fe, Fe3Al-D03, FeAl-B2, Fe3Al-L12have been calculated by using the present EAM model. The results are in good agreement with the available experimental results or other calculations, which shows that the present model can accurately describe the structure and mechanical properties of Fe-Al system.Phonon spectrum is one of the important physical properties of metallic materials, the phonon spectra of the Fe-Al system were calculated. Phonon spectrum and density of states for pure Al, Fe, Fe3Al-D03, FeAl-B2, and Fe3Al-L12had been calculated under the conditions of the absolute zero and pressure P=0GPa. The results agree well with the experimental results or other calculations. The effect of pressure on phonon spectrum and density of states for Fe-Al system have also been studied, the results are in good agreement with theory.The point defects and diffusion activation energy are an important aspect of metallic materials. The formation energy for mono point defect and the interaction energy for di-point defect of Fe3Al-D03, FeAl-B2, and Fe3Al-L12have been studied in this paper. The results are in coincident with the experimental results or other calculation results. The self-diffusion activation energy of Al, Fe and FeAl-B2agree well with other calculations.