Magneto-elastic material predictions with LAMMPS

Julien Tranchida
Sandia National Laboratories
  • Friday, 13 Aug 2021
  • 14:00 - 15:00 EDT

In this tutorial, we will show how to use LAMMPS to predict magneto-elastic material properties. The calculations leverage a recent addition to LAMMPS, namely the SPIN package. The SPIN package implements a classical methodology that enables to perform combined magnetic spin and lattice dynamics, and thus efficiently simulate magneto-elastic effects in materials.

We will first review the methodology and present the content of the package. The different available magneto-elastic interactions (exchange interaction, magnetic anisotropy, external magnetic field, and other interactions), as well as the algorithms to control the spin dynamics will be briefly displayed.

Finally, we will work with the attendees on a simple LAMMPS input script leveraging the SPIN package. To this end, we will use a recently published study on magnetic nanoparticles as an example. This will allow us to present how classical magnetic spins can be declared in a LAMMPS simulation, how their interactions can be accounted for and lead to couple spin and lattice dynamics, and finally how magnetic and elastic properties can be output for analysis.