A machine-learned spin-lattice potential for dynamic simulations of defective magnetic iron.

ABSTRACT: 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 atomic 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 spin-lattice dynamics showing good computational stability at high temperature. The potential is applied to study magnetic fluctu

SUBMITTER: Chapman JBJ 

PROVIDER: S-EPMC9794737 | biostudies-literature | 2022 Dec

REPOSITORIES: biostudies-literature