Bulletin of the American Physical Society
APS March Meeting 2019
Volume 64, Number 2
Monday–Friday, March 4–8, 2019; Boston, Massachusetts
Session P21: Emerging Trends in Molecular Dynamics Simulations and Data Analytics III
2:30 PM–5:30 PM,
Wednesday, March 6, 2019
BCEC
Room: 157B
Sponsoring
Unit:
DCOMP
Chair: Roberto Car, Princeton University
Abstract: P21.00008 : Magnetostriction and Long-Range Interactions in Coupled Spin and Lattice Dynamics*
4:42 PM–4:54 PM
Presenter:
Julien Tranchida
(Sandia National Laboratories)
Authors:
Julien Tranchida
(Sandia National Laboratories)
Mitchell A Wood
(Sandia National Laboratories)
Attila Cangi
(Sandia National Laboratories)
Stan G. Moore
(Sandia National Laboratories)
Pascal Thibaudeau
(Le Ripault, CEA-DAM)
Steven James Plimpton
(Sandia National Laboratories)
Aidan Thompson
(Sandia National Laboratories)
recently released in the molecular dynamics code LAMMPS. Our presentation will focus on two
of its recent improvements: (1) incorporating magnetostrictive effects in and (2) implementing
scalable techniques to compute long-range magnetic interactions.
A methodology accounting for magnetostriction in hexagonal crystals based on Néel’s work on
pair anisotropy models was developed and applied to HCP-cobalt. We parametrized our model
using ab-initio calculations within the Spin-Dependent Density Functional Theory framework in-
cluding the Spin-Orbit coupling. We will show how typical magnetostrictive results were recovered.
Although negligible for most small magnetic simulations, the magnetic dipolar energy becomes
fundamental for larger configurations, where magnetic domains can nucleate and be stabilized. In
order to account for it (and for the associated magneto-mechanical interactions), two methodolo-
gies, Ewald sums and Particle-Particle Particle-Mesh, were coupled to the spin-lattice symplectic
algorithms developed in LAMMPS. Scaling and energy preservation results will be presented.
*JT acknowledges financial support through a joint CEA-NNSA grant.
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