Abstract
The spin-space averaging formalism is applied to compute atomic forces and phonon spectra for magnetically excited states of fcc nickel. Transverse and longitudinal magnetic fluctuations are taken into account by a combination of magnetic special quasi random structures and constrained spin-density-functional theory. It turns out that for fcc Ni interatomic force constants and phonon spectra are almost unaffected by both kinds of spin fluctuations. Given the computational expense to simulate coupled magnetic and atomic fluctuations, this insight facilitates computational modeling of magnetic alloys such as Ni-based superalloys.
| Original language | English |
|---|---|
| Article number | 076002 |
| Number of pages | 5 |
| Journal | Journal of Physics: Condensed Matter |
| Volume | 28 |
| Issue number | 7 |
| DOIs | |
| Publication status | Published - 2016 |
Keywords
- density functional theory
- magnon-phonon coupling
- nickel
- phonon dispersion
- spin fluctuations