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

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

Research output: Contribution to journalArticlepeer-review

99 Scopus citations


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.

Original languageEnglish (US)
Pages (from-to)1809-1819
Number of pages11
JournalActa Materialia
Issue number6
StatePublished - Apr 2005

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Polymers and Plastics
  • Metals and Alloys


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