Aluminum Typical Intermetallic Compounds The Calculation Of The Basic Properties,

The universe physical properties, such as lattice constant, formation heat, elastic constants, phonon spectra, density of states, specific heat, Debye temperature and thermal expansion of several typical intermetallic compounds(B2 FeAl alloy, D03 Fe3Al alloy, B2 NiAl alloy, L12 Ni3Al alloy, B2 CoAl alloy, L12 Co3Al alloy and L10 TiAl alloy) are studied systematically using the analytical EAM model proposed by our group. The present results are also compared with the avaible experimental data, as well as with the other theoretical results.The present calculated results of phonon spectra and density of states for intermetallic compounds of B2 FeAl and D03 Fe3Al are in good agreement with the experimental data and those obtained by others, only having a little discrepancy at the boundary of the Brillouin zone. The calculated results for thermal expansion of intermetallic compounds of Fe-Al system are also in good agreement with experimental data at room temperature. They are lower than the experimental results at high temperature, but the discrepancy are smaller comparing with results obtained by other theoretical results.The results of phonon spectra and density of states for L12 Ni3Al alloy calculated with the analytical EAM are excellent comparing with inelastic neutron-scattering experimental data at room temperature and those obtained by the lattice inverse method and original EAM model. But it is not so good about the calculated results of phonon spectrum along [110] direction for B2 NiAl alloy, which implies that the present analytical EAM model is inadequate when there exists some electronic fine structures in alloys, although the calculated results for specific heat and Debye temperature is reasonable considering the insensitivity to single phonon of the thermalphysical properties of B2 NiAl alloy. The calculated results of thermal expansion for intermetallic compounds of Ni-Al system are higher than experimental data at high temperature, and the discrepancy trend is opposite to the results of Fe-Al alloy.IThe universe physical properties for intermetallic compounds of Co-Al alloys, such as B2 CoAl and L12 Co3Al, and the tetragonal intermetallic compounds of L10 TiAl are also calculated while the experimental data are not available at present. The calculated results are reasonable according to our theoretical analysis.