Computational Study of Crystallography, Defects, Ion Migration and Dopants in Almandine Garnet

Abstract

Almandine garnet has received considerable amounts of interest due to its application in manufacturing and engineering processes. Defect processes, Fe-ion diffusion pathways, and promising dopants on the Al, Fe, and Si sites are examined using classical pair potential simulations in almandine garnet. The cation antisite (Al–Si) defect cluster is the most favourable defect, highlighting the cation disorder in this material. A three-dimensional long-range Fe-ion diffusion pathway with an activation energy of 0.44 eV suggests that the ionic conductivity in this material is high. The most favourable isovalent dopants on the Fe, Al, and Si sites were found to be the Mn, Ga, and Ge, respectively. Subvalent doping of Ga on the Si site is a favourable process to increase the Fe content in this material.