Thermodynamics Properties And Point Defects Of Intermetallics Of Al Binary Alloys

The physical properties of elements can be easily calculated with general analytic embedded atom method (GAEAM). The low index surface energies, elastic constants, structural stabilities, vacancy formation energies for Fe, Ni, Ti, Al and Ba were calculated with the present GAEAM. The properties, such as point defect, for Fe-Al, Ni-Al, Ti-Al intermetallics were also studied. The results are following:1. Based on Johnson's analytic EAM, a new General analytic embedded atom method (GAEAM) was developed in this paper. Using this GAEAM, the physical properties of 56 elements of BCC, FCC and HCP structure and intermetallics being made up of different structure metal, can be calculated by fitting cohesion energy, lattice constant, mono-vacancy formation energy and bulk modulus.2. By using the GEAM, we calculated the nono-vacancy formation energy , elastic constants, the stability of structure and the surface energy of Fe, Ni, Ti and Al. The calculated results are in agreement with the experiments available results and other theoretic results.3. We calculated the equilibrium lattice constant, cohesion energy and elastic constants of FeAl, Fe3Al, NiAl, Ni3Al and TiAl.4. The single point defects are calculated by using GEAM. The results ofcalculating show that the defect types are the antisite atoms on either sublattice for nonstoichiometry in FeAl, Fe3Al, NiAl, Ni3Al and TiAl. The results are in good agreement with the experimental data and other theoretic results.5. The GEAM model can be used simply, commonly, systematically in studying the physical properties and defects in elements and ordered compounds being made up of different structure metals. This is one of the characteristics different between the GEAM and other EAM theories.