An explicitly magnetic modified embedded atom method formalism for coupled spin dynamics and molecular dynamics

Abstract In this paper, we augment the modified embedded atom method formalism to include magnetic spin–spin interactions for elements with a persistent magnetic moment. While previous spin coupling methods have been based on pair potentials, our Magnetic MEAM formalism, which we term MagMEAM, incorporates the many-body and angular effects of MEAM allowing for the strength of the magnetic interaction to vary with atomic environment. In particular, this allows potentials using this formalism to differentiate the magnetic interaction of different stable phases of magnetic elements such as the ferritic and austenitic phases of iron. This, in turn, allows for a more robust and realistic description of magnetism in polymorphic materials than was previously possible. The motivation for MagMEAM, including the insufficiency of magnetic pair potentials, is presented and the structure of the formalism is developed. A sample iron potential is developed using this formalism and shown to exceed the capabilities of existing magnetic pair potentials by simultaneously reproducing the magnetic energy of both martensite and austenite as well as the dynamic mechanical and magnetic properties of martensite. This newly designed formalism will allow for deeper explorations in the the complex interaction between different phases of polymorphic magnetic materials at the molecular dynamics scale.