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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 …
Experimental And Theoretical Investigations Of Order-Disorder In Cu2almn, Duane D. Johnson, M. Asta, J. J. Hoyt, B. C. Chakoumakos, S. T. Misture, J. D. Althoff, R. Mccormack
Experimental And Theoretical Investigations Of Order-Disorder In Cu2almn, Duane D. Johnson, M. Asta, J. J. Hoyt, B. C. Chakoumakos, S. T. Misture, J. D. Althoff, R. Mccormack
Duane D. Johnson
A combination of X-ray and neutron powder diffraction has been used to measure the two long range order parameters vs. temperature below the disorder-B2 transition in the ternary alloy Cu2 AlMn. The results indicate that at temperatures just below the critical point the Al + Mn sublattice is enriched in Al. First-principles calculations based on only the atomic numbers of Cu, Mn and Al support the experimentally-observed preference of Al for the Al + Mn sublattice, and reveal the interplay between the constituent binary systems that gives rise to this behavior.