Vibrational thermodynamics: coupling of chemical order and size effects
Author(s)van de Walle, Axel; Morgan, Dane; Wu, Eric; Ceder, Gerbrand
We study the effects of vibrations in the Pd₃ system using first-principles pseudopotential calculations. We find that upon disordering from the DO₂₂ phase, the decreases by 0.07kB. We explain our results in terms of atomic relaxations and size effects.
Advanced Materials for Micro- and Nano-Systems (AMMNS);
Pd3V, first-principles pseudopotential calculations, vibrational thermodynamics, size effects