Electronic and dynamical properties of NiAl studied from first principles

摘要: Abstract The electronic structural and dynamical properties of NiAl have been studied using density functional theory Debye model. obtained pressure/temperature dependence on the V / 0 lattice parameter, agrees with available experimental other theoretical data. results show that ratio temperature ( θ p ), velocities longitudinal transverse wave l [100] , [110] T 1 [001] [010] anisotropy factors A [001],(100) [001],(110) Young’s modulus Y [111] ) Poisson’s ratios σ increase pressure, while velocity 2 [ − 10 ] axis compressibility decrease pressure. But, decreases temperature. Finally, elastic smaller shear constant C ′ = ( 11  −  12 )/2, as well different character moduli along main directions, result from strong hybridization effect Al- –Ni- d Ni- directions.