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The electronic structural and dynamical properties of NiAl have been studied using density functional theory and Debye model. The obtained pressure/temperature dependence on the V/V 0 and lattice parameter, agrees with the available experimental and other theoretical data. The results show that the ratio of Debye temperature (θ p /θ 0 ), velocities of longitudinal and transverse...
We have investigated the structural and elastic properties of γTiAl under high pressures using Vanderbilt-type ultrasoft pseudopotentials within the generalized gradient approximation correction (GGA) in the frame of density functional theory. The calculated pressure dependence of the normalized volume is in excellent agreement with the experimental results. The elastic constants and anisotropy as...
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