Abstract
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 language | English (US) |
---|---|
Title of host publication | Zentropy |
Subtitle of host publication | Tools, Modelling, and Applications |
Publisher | Jenny Stanford Publishing |
Pages | 97-114 |
Number of pages | 18 |
ISBN (Electronic) | 9781040118566 |
ISBN (Print) | 9789815129441 |
State | Published - Aug 23 2024 |
All Science Journal Classification (ASJC) codes
- General Engineering
- General Physics and Astronomy
- General Chemistry
- General Agricultural and Biological Sciences
- General Biochemistry, Genetics and Molecular Biology
- General Medicine
- General Chemical Engineering