Computer Simulation: A Tool for Researching the Basic Physical Properties of NiAl and Ni3Al

Abstract

The crystal structures, lattice parameters, volumes, elastic constants, bulk moduli and shear moduli of the binary NiAl and Ni3Al alloys have been predicted by taking the first-principles plane-wave method in combination with ultra-soft pseudo-potentials. Also the pressure dependence ofCij,BandGare described and quantitatively discussed. The calculated results agree with the experimental data. The elastic constants obtained from our calculations meet their mechanical stability criteria. The DOS results show that the strong Ni-Al interaction plays an important role in the chemical bond of the Ni-Al alloys. Our predictions should be testified by the experimental investigations.