Skip to main content
Article
Vibrational spectra in ordered and disordered Ni3Al
Physical Review B (1997)
  • Jeffrey D. Althoff, University of California, Berkeley
  • Dane Morgan, University of California, Berkeley
  • Didier de Fontaine, University of California, Berkeley
  • Mark Asta, Sandia National Laboratories
  • S. M. Foiles, Sandia National Laboratories
  • Duane D. Johnson, Sandia National Laboratories
Abstract
We calculate the vibrational density of states (DOS) and corresponding thermodynamic properties of L12 ordered and disordered Ni3Al in the quasiharmonic approximation using the embedded-atom method. Vibrational and thermodynamic properties, including vibrational entropy differences between ordered and disordered states, are found to be in good agreement with experiment. The DOS of the configurationally disordered alloy resembles a broadened version of the DOS of the L12 phase, not a one-atom per cell fcc DOS, and is shifted downward in frequency because the disordered state has a larger volume than the ordered phase. Calculations of the projected DOS indicate that high-frequency modes located predominantly on aluminum atoms broaden the most on disordering. Further, we find that the vibrational entropy difference between the two phases is largely due to the difference in volumes of the phases and their different thermal expansions.
Publication Date
September 1, 1997
Publisher Statement
Copyright 1997 American Physical Society
Citation Information
Jeffrey D. Althoff, Dane Morgan, Didier de Fontaine, Mark Asta, et al.. "Vibrational spectra in ordered and disordered Ni3Al" Physical Review B Vol. 56 Iss. 10 (1997)
Available at: http://works.bepress.com/duane_johnson/63/