Abstract
Recent work had suggested that vibrational effects can play a significant role in determining alloy phase equilibria. In order to better understand these effects, we investigate the vibrational properties of disordered and ordered Ni3Al using the embedded atom method and calculate vibrational thermodynamic quantities within the quasi-harmonic approximation. The vibrational entropy is found to be strongly dependent on volume. For fully relaxed structures the dependence on lattice decoration of the vibrational entropy is compared to that suggested by recent experimental results.
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