A Machine-Learned Spin-Lattice Potential for Dynamic Simulations of Defected Magnetic Iron

A Machine-Learned Spin-Lattice Potential for Dynamic Simulations of Defected Magnetic Iron

A Machine-Learned Spin-Lattice Potential for Dynamic Simulations of Defected Magnetic Iron 150 150 UKAEA Opendata
UKAEA-CCFE-PR(22)65

A Machine-Learned Spin-Lattice Potential for Dynamic Simulations of Defected Magnetic Iron

A machine-learned spin-lattice interatomic potential (MSLP) for magnetic iron is developed and applied to mesoscopic scale defects. It is achieved by augmenting a spin-lattice Hamiltonian with a neural network term trained to descriptors representing a mix of local configuration and magnetic environments. It reproduces the cohesive energy of BCC and FCC phases with various magnetic states. It predicts the formation energy and complex magnetic structure of point defects in quantitative agreement with density functional theory (DFT) including the reversal and quenching of magnetic moments near the core of defects. The Curie temperature is calculated through large-scale spin-lattice dynamics showing good computational stability at high temperature. The potential is applied to study magnetic fluctuations near sizable dislocation loops revealing interstitial loops increase the magnetisation at finite temperatures. The MSLP transcends current treatments using DFT and molecular dynamics, in addition to other spin-lattice potentials that only treat near-perfect crystal cases.

Collection:
Journals
Journal:
Nature computational science
Publisher:
Springer