Impact of magnetic fluctuations on lattice excitations in fcc nickel

J Phys Condens Matter. 2016 Feb 24;28(7):076002. doi: 10.1088/0953-8984/28/7/076002. Epub 2016 Jan 26.

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.

Publication types

  • Research Support, Non-U.S. Gov't