Vibrational thermodynamics: coupling of chemical order and size effects
Name
AMMNS027.pdf
Size
159.47 KB
Format
Adobe PDF
Checksum (MD5)
590ced7dd18fd0b8e7dba69f32d062c8
Author(s)
van de Walle, Axel
Morgan, Dane
Wu, Eric
Ceder, Gerbrand
Date Issued
January 2002
Series/Report no.
Advanced Materials for Micro- and Nano-Systems (AMMNS);
Abstract
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.
Subjects
Pd3V
first-principles pseudopotential calculations
vibrational thermodynamics
size effects
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