Ab initio thermodynamic properties of stoichiometric phases in the Ni-Al system Academic Article

abstract

• In this work the thermodynamic properties of Al, Ni, NiAl and Ni 3Al were obtained through ab initio methods. Through the use of density functional theory within the generalized gradient approximation and projector augmented-wave (PAW) pseudopotentials, the 0 K energetics of the structures were calculated. The supercell method was used to calculate the vibrational contributions to the free energy. The contribution of electronic degrees of freedom to the total free energy was also included in the calculations. The resulting free energy was used to calculate the enthalpies and entropies of the structures investigated. The comparison with experimental data is satisfactory, and the calculations compare well with recent results using linear response theory. 2004 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

authors

• Arroyave, Raymundo

published proceedings

• ACTA MATERIALIA

author list (cited authors)

• Arroyave, R., Shin, D., & Liu, Z. K.

citation count

• 86

complete list of authors

• Arroyave, R||Shin, D||Liu, ZK

publication date

• April 2005

publisher

• Elsevier  Publisher

published in

• ACTA MATERIALIA  Journal

keywords

• Ab Initio
• CALPHAD
• Ni-Al
• Phonon
• Vibrational Free Energy

Digital Object Identifier (DOI)

• 10.1016/j.actamat.2004.12.030

start page

• 1809

end page

• 1819

volume

• 53

issue

• 6

URL

• http%3A%2F%2Fdx.doi.org%2F10.1016%2Fj.actamat.2004.12.030