Open Access. Powered by Scholars. Published by Universities.®
Articles 1 - 1 of 1
Full-Text Articles in Physics
Vibrational Spectra In Ordered And Disordered Ni3al, Jeffrey D. Althoff, Dane Morgan, Didier De Fontaine, Mark Asta, S. M. Foiles, Duane D. Johnson
Vibrational Spectra In Ordered And Disordered Ni3al, Jeffrey D. Althoff, Dane Morgan, Didier De Fontaine, Mark Asta, S. M. Foiles, Duane D. Johnson
Duane D. Johnson
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 …