Thermodynamic properties of Al, Ni, NiAl, and Ni3Al from first-principles calculations

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The thermodynamic properties of Al, Ni, NiAl, and Ni3Al were studied using the first-principles approach. The 0-K total energies are calculated using the ab initio plane wave pseudopotential method within the generalized gradient approximation. The contribution to the free energy from the lattice vibration was calculated using the phonon densities of states derived by means of the ab initio linear-response theory. The thermal electronic contribution to the free energy was obtained from the one-dimensional numerical integration over the electronic density of states. With the deduced Helmholtz free-energy, the thermal expansion and enthalpy as a function of temperature were calculated and compared with the experimental data. Our calculations show that the enthalpies of formation are slightly temperature dependent with a slope of -1.6 J/mol/K for NiAl and -1.2 J/mol/K for Ni3Al. For Ni, the inclusion of thermal electronic excitation results in a 10% increase in thermal expansion and 15% increase in enthalpy at 1600 K.

Original languageEnglish (US)
Pages (from-to)2665-2671
Number of pages7
JournalActa Materialia
Issue number9
StatePublished - May 17 2004

All Science Journal Classification (ASJC) codes

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


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